data_bmse000924 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000924 _Entry.Title miconazole _Entry.Version_type update _Entry.Submission_date 2012-02-17 _Entry.Accession_date 2012-02-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name miconazole loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000924 2 Mark Anderson ? E. ? bmse000924 3 John Markley ? L. ? bmse000924 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000924 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000924 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000924 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 150 bmse000924 "1H chemical shifts" 42 bmse000924 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-17 2012-02-17 original BMRB "Original spectra from MMC" bmse000924 2 2012-03-26 2012-03-26 update BMRB "removed existing spectral peaks" bmse000924 3 2012-03-26 2012-03-26 update BMRB "Updating or adding transitions and assignments - again" bmse000924 4 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000924 5 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080925 to database loop" bmse000924 6 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000924 7 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000924 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000924 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000924 1 2 T. Barrett T. ? ? bmse000924 1 3 D. Benson D. A. ? bmse000924 1 4 S. Bryant S. H. ? bmse000924 1 5 K. Canese K. ? ? bmse000924 1 6 V. Chetvenin V. ? ? bmse000924 1 7 D. Church D. M. ? bmse000924 1 8 M. DiCuccio M. ? ? bmse000924 1 9 R. Edgar R. ? ? bmse000924 1 10 S. Federhen S. ? ? bmse000924 1 11 L. Geer L. Y. ? bmse000924 1 12 W. Helmberg W. ? ? bmse000924 1 13 Y. Kapustin Y. ? ? bmse000924 1 14 D. Kenton D. L. ? bmse000924 1 15 O. Khovayko O. ? ? bmse000924 1 16 D. Lipman D. J. ? bmse000924 1 17 T. Madden T. L. ? bmse000924 1 18 D. Maglott D. R. ? bmse000924 1 19 J. Ostell J. ? ? bmse000924 1 20 K. Pruitt K. D. ? bmse000924 1 21 G. Schuler G. D. ? bmse000924 1 22 L. Schriml L. M. ? bmse000924 1 23 E. Sequeira E. ? ? bmse000924 1 24 S. Sherry S. T. ? bmse000924 1 25 K. Sirotkin K. ? ? bmse000924 1 26 A. Souvorov A. ? ? bmse000924 1 27 G. Starchenko G. ? ? bmse000924 1 28 T. Suzek T. O. ? bmse000924 1 29 R. Tatusov R. ? ? bmse000924 1 30 T. Tatusova T. A. ? bmse000924 1 31 L. Bagner L. ? ? bmse000924 1 32 E. Yaschenko E. ? ? bmse000924 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000924 _Assembly.ID 1 _Assembly.Name Miconazole _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Miconazole 1 $Miconazole yes native no no ? ? ? bmse000924 1 stop_ save_ save_Miconazole _Entity.Sf_category entity _Entity.Sf_framecode Miconazole _Entity.Entry_ID bmse000924 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Miconazole _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000924 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000924 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Miconazole . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000924 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000924 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Miconazole . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000924 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000924 _Chem_comp.ID 1 _Chem_comp.Name Miconazole _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000924 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H14 N2 O Cl4' _Chem_comp.Formula_weight 416.12856 _Chem_comp.Formula_mono_iso_wt_nat 413.9860239219 _Chem_comp.Formula_mono_iso_wt_13C 432.0464110023 _Chem_comp.Formula_mono_iso_wt_15N 415.9800937083 _Chem_comp.Formula_mono_iso_wt_13C_15N 434.0404807887 _Chem_comp.Image_file_name standards/miconazole/lit/4189.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/miconazole/lit/4189.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Miconazole synonym bmse000924 1 Miconazolo synonym bmse000924 1 Miconazolum synonym bmse000924 1 Micozole synonym bmse000924 1 Monistat synonym bmse000924 1 Monistat-Derm synonym bmse000924 1 "Novo-Miconazole Vaginal Ovules" synonym bmse000924 1 D-2-Hydroxypropionaldehyde synonym bmse000924 1 "Monistat 3 Combination Pack" synonym bmse000924 1 "imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy) phenethyl)-" synonym bmse000924 1 "(+/-)-Miconazole nitrate salt" synonym bmse000924 1 Miconazole-7 synonym bmse000924 1 Daktarin synonym bmse000924 1 "1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl) imidazole" synonym bmse000924 1 "Miconazole Nitrate" synonym bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-{[(2,4-dichlorophenyl)methyl]oxy}ethyl]-1H-imidazole synonym bmse000924 1 miconazole synonym bmse000924 1 "Monistat 7 Vaginal Suppositories" synonym bmse000924 1 MCZ synonym bmse000924 1 "Monistat IV" synonym bmse000924 1 "1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-" synonym bmse000924 1 Vusion synonym bmse000924 1 "Monistat 1 Combination Pack" synonym bmse000924 1 1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole synonym bmse000924 1 Femizol-M synonym bmse000924 1 "Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)- (9CI)" synonym bmse000924 1 "M-zole 3 Combination Pack" synonym bmse000924 1 D-Lactaldehyde synonym bmse000924 1 "Miconazole 7" synonym bmse000924 1 "Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-" synonym bmse000924 1 Micatin synonym bmse000924 1 "Monistat 3" synonym bmse000924 1 "1H-imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)-" synonym bmse000924 1 "Miconazole 7 Combination Pack" synonym bmse000924 1 "Monistat 5" synonym bmse000924 1 "Monazole 7" synonym bmse000924 1 Miconazol synonym bmse000924 1 "Daktarin IV" synonym bmse000924 1 Minostate synonym bmse000924 1 Zimycan synonym bmse000924 1 "imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl) methoxy)ethyl)- (9CI)" synonym bmse000924 1 "Monistat 7" synonym bmse000924 1 "Miconazole 3" synonym bmse000924 1 (R)-Lactaldehyde synonym bmse000924 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_NAME bmse000924 1 1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_OPENEYE_NAME bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_CAS_NAME bmse000924 1 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000924 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl bmse000924 1 isomeric C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl bmse000924 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID Cl1 Cl ? ? ? ? 4.5981 -0.7500 bmse000924 1 Cl2 Cl ? ? ? ? 6.3301 -3.7500 bmse000924 1 Cl3 Cl ? ? ? ? 5.4641 3.7500 bmse000924 1 Cl4 Cl ? ? ? ? 2.0000 3.7500 bmse000924 1 O5 O ? ? ? ? 5.4641 0.7500 bmse000924 1 N6 N ? ? ? ? 7.1962 1.7500 bmse000924 1 N7 N ? ? ? ? 6.6962 3.2888 bmse000924 1 C8 C ? ? ? ? 6.3301 0.2500 bmse000924 1 C9 C ? ? ? ? 7.1962 0.7500 bmse000924 1 C10 C ? ? ? ? 6.3301 -0.7500 bmse000924 1 C11 C ? ? ? ? 5.4641 1.7500 bmse000924 1 C12 C ? ? ? ? 5.4641 -1.2500 bmse000924 1 C13 C ? ? ? ? 7.1962 -1.2500 bmse000924 1 C14 C ? ? ? ? 4.5981 2.2500 bmse000924 1 C15 C ? ? ? ? 8.0052 2.3378 bmse000924 1 C16 C ? ? ? ? 6.3871 2.3378 bmse000924 1 C17 C ? ? ? ? 5.4641 -2.2500 bmse000924 1 C18 C ? ? ? ? 7.1962 -2.2500 bmse000924 1 C19 C ? ? ? ? 6.3301 -2.7500 bmse000924 1 C20 C ? ? ? ? 7.6962 3.2888 bmse000924 1 C21 C ? ? ? ? 4.5981 3.2500 bmse000924 1 C22 C ? ? ? ? 3.7320 1.7500 bmse000924 1 C23 C ? ? ? ? 3.7320 3.7500 bmse000924 1 C24 C ? ? ? ? 2.8660 2.2500 bmse000924 1 C25 C ? ? ? ? 2.8660 3.2500 bmse000924 1 H26 H ? ? ? ? 5.5940 -0.1750 bmse000924 1 H27 H ? ? ? ? 7.4082 0.1674 bmse000924 1 H28 H ? ? ? ? 7.8067 0.8577 bmse000924 1 H29 H ? ? ? ? 6.0747 1.6423 bmse000924 1 H30 H ? ? ? ? 5.6762 2.3326 bmse000924 1 H31 H ? ? ? ? 7.7331 -0.9400 bmse000924 1 H32 H ? ? ? ? 8.5948 2.1462 bmse000924 1 H33 H ? ? ? ? 5.7975 2.1462 bmse000924 1 H34 H ? ? ? ? 4.9272 -2.5600 bmse000924 1 H35 H ? ? ? ? 7.7331 -2.5600 bmse000924 1 H36 H ? ? ? ? 8.0606 3.7904 bmse000924 1 H37 H ? ? ? ? 3.7320 1.1300 bmse000924 1 H38 H ? ? ? ? 3.7320 4.3700 bmse000924 1 H39 H ? ? ? ? 2.3291 1.9400 bmse000924 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID Cl1 Cl1 ? bmse000924 1 Cl2 Cl2 ? bmse000924 1 Cl3 Cl3 ? bmse000924 1 Cl4 Cl4 ? bmse000924 1 O5 O5 ? bmse000924 1 N6 N6 ? bmse000924 1 N7 N7 ? bmse000924 1 C8 C8 ? bmse000924 1 C9 C9 ? bmse000924 1 C10 C10 ? bmse000924 1 C11 C11 ? bmse000924 1 C12 C12 ? bmse000924 1 C13 C13 ? bmse000924 1 C14 C14 ? bmse000924 1 C15 C15 ? bmse000924 1 C16 C16 ? bmse000924 1 C17 C17 ? bmse000924 1 C18 C18 ? bmse000924 1 C19 C19 ? bmse000924 1 C20 C20 ? bmse000924 1 C21 C21 ? bmse000924 1 C22 C22 ? bmse000924 1 C23 C23 ? bmse000924 1 C24 C24 ? bmse000924 1 C25 C25 ? bmse000924 1 H26 H26 ? bmse000924 1 H27 H27 ? bmse000924 1 H28 H28 ? bmse000924 1 H29 H29 ? bmse000924 1 H30 H30 ? bmse000924 1 H31 H31 ? bmse000924 1 H32 H32 ? bmse000924 1 H33 H33 ? bmse000924 1 H34 H34 ? bmse000924 1 H35 H35 ? bmse000924 1 H36 H36 ? bmse000924 1 H37 H37 ? bmse000924 1 H38 H38 ? bmse000924 1 H39 H39 ? bmse000924 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl1 C12 ? bmse000924 1 2 covalent SING Cl2 C19 ? bmse000924 1 3 covalent SING Cl3 C21 ? bmse000924 1 4 covalent SING Cl4 C25 ? bmse000924 1 5 covalent SING O5 C8 ? bmse000924 1 6 covalent SING O5 C11 ? bmse000924 1 7 covalent SING N6 C9 ? bmse000924 1 8 covalent SING N6 C15 ? bmse000924 1 9 covalent SING N6 C16 ? bmse000924 1 10 covalent DOUB N7 C16 ? bmse000924 1 11 covalent SING N7 C20 ? bmse000924 1 12 covalent SING C8 C9 ? bmse000924 1 13 covalent SING C8 C10 ? bmse000924 1 14 covalent SING C8 H26 ? bmse000924 1 15 covalent SING C9 H27 ? bmse000924 1 16 covalent SING C9 H28 ? bmse000924 1 17 covalent DOUB C10 C12 ? bmse000924 1 18 covalent SING C10 C13 ? bmse000924 1 19 covalent SING C11 C14 ? bmse000924 1 20 covalent SING C11 H29 ? bmse000924 1 21 covalent SING C11 H30 ? bmse000924 1 22 covalent SING C12 C17 ? bmse000924 1 23 covalent DOUB C13 C18 ? bmse000924 1 24 covalent SING C13 H31 ? bmse000924 1 25 covalent DOUB C14 C21 ? bmse000924 1 26 covalent SING C14 C22 ? bmse000924 1 27 covalent DOUB C15 C20 ? bmse000924 1 28 covalent SING C15 H32 ? bmse000924 1 29 covalent SING C16 H33 ? bmse000924 1 30 covalent DOUB C17 C19 ? bmse000924 1 31 covalent SING C17 H34 ? bmse000924 1 32 covalent SING C18 C19 ? bmse000924 1 33 covalent SING C18 H35 ? bmse000924 1 34 covalent SING C20 H36 ? bmse000924 1 35 covalent SING C21 C23 ? bmse000924 1 36 covalent DOUB C22 C24 ? bmse000924 1 37 covalent SING C22 H37 ? bmse000924 1 38 covalent DOUB C23 C25 ? bmse000924 1 39 covalent SING C23 H38 ? bmse000924 1 40 covalent SING C24 C25 ? bmse000924 1 41 covalent SING C24 H39 ? bmse000924 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080925 sid ? Miconazole ? "matching entry" ? bmse000924 1 yes PubChem 4189 cid ? Miconazole ? "matching entry" ? bmse000924 1 yes CAS 22832-87-7 ? ? Miconazole ? "matching entry" ? bmse000924 1 yes PubChem 24896848 sid ? Miconazole ? "matching entry" ? bmse000924 1 yes MMCD cq_04838 ? ? Miconazole ? "matching entry" ? bmse000924 1 yes "EC Number" 245-256-6 ? ? Miconazole ? "matching entry" ? bmse000924 1 yes "MDL number" MFCD00058161 ? ? Miconazole ? "matching entry" ? bmse000924 1 no PubChem 56310764 sid ? Miconazole ? "matching entry" ? bmse000924 1 no PubChem 853814 sid ? Miconazole ? "matching entry" ? bmse000924 1 no PubChem 46506017 sid ? Miconazole ? "matching entry" ? bmse000924 1 no PubChem 173645 sid ? Miconazole ? "matching entry" ? bmse000924 1 no PubChem 4189 sid ? Miconazole ? "matching entry" ? bmse000924 1 no "CAS Registry" 75319-47-0 "registry number" ? Miconazole ? "matching entry" ? bmse000924 1 no "CAS Registry" 22916-47-8 "registry number" ? Miconazole ? "matching entry" ? bmse000924 1 no Sigma-Aldrich M3512_SIGMA ? ? Miconazole ? "matching entry" ? bmse000924 1 no "EPA DSSTox" 43137 ? ? Miconazole ? "matching entry" ? bmse000924 1 no BioCyc CPD-4501 ? ? Miconazole ? "matching entry" ? bmse000924 1 no ChemIDplus 022916478 ? ? Miconazole ? "matching entry" ? bmse000924 1 no DrugBank DB01110 ? ? Miconazole ? "matching entry" ? bmse000924 1 no EINECS 245-324-5 ? ? Miconazole ? "matching entry" ? bmse000924 1 no CCRIS 7924 ? ? Miconazole ? "matching entry" ? bmse000924 1 no KEGG C00937 "compound ID" ? Miconazole ? "matching entry" ? bmse000924 1 no "Beilstein Handbook Reference" 5-23-04-00320 ? ? Miconazole ? "matching entry" ? bmse000924 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000924 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000924 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Miconazole "natural abundance" 1 $Miconazole ? Solute 51 ? ? mM ? sigma/aldrich "+/- Miconazole nitrate salt" ? bmse000924 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000924 1 3 TMS ? ? ? ? Reference 255 ? ? uM ? ? ? ? bmse000924 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000924 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000924 1 temperature 298 ? K bmse000924 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000924 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000924 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000924 1 Processing bmse000924 1 "Data analysis" bmse000924 1 "Peak picking" bmse000924 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000924 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000924 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000924 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/miconazole/nmr/bmse000924/1H/ "Time-domain (raw spectral data)" ? bmse000924 1 1 standards/miconazole/nmr/bmse000924/spectra_png/1H/00.png "Spectral image" ? bmse000924 1 1 standards/miconazole/nmr/bmse000924/spectra_png/1H/01.png "Spectral image" ? bmse000924 1 1 standards/miconazole/nmr/bmse000924/spectra_png/1H/02.png "Spectral image" ? bmse000924 1 2 standards/miconazole/nmr/bmse000924/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000924 1 2 standards/miconazole/nmr/bmse000924/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000924 1 2 standards/miconazole/nmr/bmse000924/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000924 1 3 standards/miconazole/nmr/bmse000924/13C/ "Time-domain (raw spectral data)" ? bmse000924 1 3 standards/miconazole/nmr/bmse000924/spectra_png/13C/00.png "Spectral image" ? bmse000924 1 3 standards/miconazole/nmr/bmse000924/spectra_png/13C/01.png "Spectral image" ? bmse000924 1 3 standards/miconazole/nmr/bmse000924/spectra_png/13C/02.png "Spectral image" ? bmse000924 1 4 standards/miconazole/nmr/bmse000924/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000924 1 4 standards/miconazole/nmr/bmse000924/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000924 1 4 standards/miconazole/nmr/bmse000924/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000924 1 5 standards/miconazole/nmr/bmse000924/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000924 1 5 standards/miconazole/nmr/bmse000924/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000924 1 5 standards/miconazole/nmr/bmse000924/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000924 1 6 standards/miconazole/nmr/bmse000924/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000924 1 6 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000924 1 6 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000924 1 6 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000924 1 6 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HSQC/03.png "Spectral image" ? bmse000924 1 7 standards/miconazole/nmr/bmse000924/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000924 1 7 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000924 1 7 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000924 1 7 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMBC/02.png "Spectral image" ? bmse000924 1 7 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMBC/03.png "Spectral image" ? bmse000924 1 7 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMBC/04.png "Spectral image" ? bmse000924 1 8 standards/miconazole/nmr/bmse000924/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000924 1 8 standards/miconazole/nmr/bmse000924/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000924 1 8 standards/miconazole/nmr/bmse000924/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000924 1 9 standards/miconazole/nmr/bmse000924/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000924 1 9 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000924 1 9 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000924 1 9 standards/miconazole/nmr/bmse000924/spectra_png/1H_13C_HMQC/02.png "Spectral image" ? bmse000924 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000924 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000924 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000924 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000924 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000924 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000924 1 3 "1D 13C" 1 $sample_1 bmse000924 1 4 "1D DEPT90" 1 $sample_1 bmse000924 1 5 "1D DEPT135" 1 $sample_1 bmse000924 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000924 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000924 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000924 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000924 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000924 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 C 13 75.473 ? ? 1 ? ? ? C8 ? bmse000924 1 2 1 1 1 C9 C 13 51.658 ? ? 1 ? ? ? C9 ? bmse000924 1 3 1 1 1 C10 C 13 134.010 ? ? 4 ? ? ? C10 ? bmse000924 1 4 1 1 1 C10 C 13 133.603 ? ? 4 ? ? ? C10 ? bmse000924 1 5 1 1 1 C10 C 13 133.380 ? ? 4 ? ? ? C10 ? bmse000924 1 6 1 1 1 C10 C 13 133.351 ? ? 4 ? ? ? C10 ? bmse000924 1 7 1 1 1 C10 C 13 133.315 ? ? 4 ? ? ? C10 ? bmse000924 1 8 1 1 1 C10 C 13 133.113 ? ? 4 ? ? ? C10 ? bmse000924 1 9 1 1 1 C10 C 13 129.225 ? ? 4 ? ? ? C10 ? bmse000924 1 10 1 1 1 C10 C 13 129.191 ? ? 4 ? ? ? C10 ? bmse000924 1 11 1 1 1 C10 C 13 128.619 ? ? 4 ? ? ? C10 ? bmse000924 1 12 1 1 1 C10 C 13 128.019 ? ? 4 ? ? ? C10 ? bmse000924 1 13 1 1 1 C10 C 13 127.318 ? ? 4 ? ? ? C10 ? bmse000924 1 14 1 1 1 C10 C 13 119.680 ? ? 4 ? ? ? C10 ? bmse000924 1 15 1 1 1 C11 C 13 67.330 ? ? 1 ? ? ? C11 ? bmse000924 1 16 1 1 1 C12 C 13 134.010 ? ? 4 ? ? ? C12 ? bmse000924 1 17 1 1 1 C12 C 13 133.603 ? ? 4 ? ? ? C12 ? bmse000924 1 18 1 1 1 C12 C 13 133.380 ? ? 4 ? ? ? C12 ? bmse000924 1 19 1 1 1 C12 C 13 133.351 ? ? 4 ? ? ? C12 ? bmse000924 1 20 1 1 1 C12 C 13 133.315 ? ? 4 ? ? ? C12 ? bmse000924 1 21 1 1 1 C12 C 13 133.113 ? ? 4 ? ? ? C12 ? bmse000924 1 22 1 1 1 C12 C 13 129.225 ? ? 4 ? ? ? C12 ? bmse000924 1 23 1 1 1 C12 C 13 129.191 ? ? 4 ? ? ? C12 ? bmse000924 1 24 1 1 1 C12 C 13 128.619 ? ? 4 ? ? ? C12 ? bmse000924 1 25 1 1 1 C12 C 13 128.019 ? ? 4 ? ? ? C12 ? bmse000924 1 26 1 1 1 C12 C 13 127.318 ? ? 4 ? ? ? C12 ? bmse000924 1 27 1 1 1 C12 C 13 119.680 ? ? 4 ? ? ? C12 ? bmse000924 1 28 1 1 1 C13 C 13 134.010 ? ? 4 ? ? ? C13 ? bmse000924 1 29 1 1 1 C13 C 13 133.603 ? ? 4 ? ? ? C13 ? bmse000924 1 30 1 1 1 C13 C 13 133.380 ? ? 4 ? ? ? C13 ? bmse000924 1 31 1 1 1 C13 C 13 133.351 ? ? 4 ? ? ? C13 ? bmse000924 1 32 1 1 1 C13 C 13 133.315 ? ? 4 ? ? ? C13 ? bmse000924 1 33 1 1 1 C13 C 13 133.113 ? ? 4 ? ? ? C13 ? bmse000924 1 34 1 1 1 C13 C 13 129.225 ? ? 4 ? ? ? C13 ? bmse000924 1 35 1 1 1 C13 C 13 129.191 ? ? 4 ? ? ? C13 ? bmse000924 1 36 1 1 1 C13 C 13 128.619 ? ? 4 ? ? ? C13 ? bmse000924 1 37 1 1 1 C13 C 13 128.019 ? ? 4 ? ? ? C13 ? bmse000924 1 38 1 1 1 C13 C 13 127.318 ? ? 4 ? ? ? C13 ? bmse000924 1 39 1 1 1 C13 C 13 119.680 ? ? 4 ? ? ? C13 ? bmse000924 1 40 1 1 1 C14 C 13 134.010 ? ? 4 ? ? ? C14 ? bmse000924 1 41 1 1 1 C14 C 13 133.603 ? ? 4 ? ? ? C14 ? bmse000924 1 42 1 1 1 C14 C 13 133.380 ? ? 4 ? ? ? C14 ? bmse000924 1 43 1 1 1 C14 C 13 133.351 ? ? 4 ? ? ? C14 ? bmse000924 1 44 1 1 1 C14 C 13 133.315 ? ? 4 ? ? ? C14 ? bmse000924 1 45 1 1 1 C14 C 13 133.113 ? ? 4 ? ? ? C14 ? bmse000924 1 46 1 1 1 C14 C 13 129.225 ? ? 4 ? ? ? C14 ? bmse000924 1 47 1 1 1 C14 C 13 129.191 ? ? 4 ? ? ? C14 ? bmse000924 1 48 1 1 1 C14 C 13 128.619 ? ? 4 ? ? ? C14 ? bmse000924 1 49 1 1 1 C14 C 13 128.019 ? ? 4 ? ? ? C14 ? bmse000924 1 50 1 1 1 C14 C 13 127.318 ? ? 4 ? ? ? C14 ? bmse000924 1 51 1 1 1 C14 C 13 119.680 ? ? 4 ? ? ? C14 ? bmse000924 1 52 1 1 1 C15 C 13 122.717 ? ? 1 ? ? ? C15 ? bmse000924 1 53 1 1 1 C16 C 13 136.120 ? ? 1 ? ? ? C16 ? bmse000924 1 54 1 1 1 C17 C 13 134.010 ? ? 4 ? ? ? C17 ? bmse000924 1 55 1 1 1 C17 C 13 133.603 ? ? 4 ? ? ? C17 ? bmse000924 1 56 1 1 1 C17 C 13 133.380 ? ? 4 ? ? ? C17 ? bmse000924 1 57 1 1 1 C17 C 13 133.351 ? ? 4 ? ? ? C17 ? bmse000924 1 58 1 1 1 C17 C 13 133.315 ? ? 4 ? ? ? C17 ? bmse000924 1 59 1 1 1 C17 C 13 133.113 ? ? 4 ? ? ? C17 ? bmse000924 1 60 1 1 1 C17 C 13 129.225 ? ? 4 ? ? ? C17 ? bmse000924 1 61 1 1 1 C17 C 13 129.191 ? ? 4 ? ? ? C17 ? bmse000924 1 62 1 1 1 C17 C 13 128.619 ? ? 4 ? ? ? C17 ? bmse000924 1 63 1 1 1 C17 C 13 128.019 ? ? 4 ? ? ? C17 ? bmse000924 1 64 1 1 1 C17 C 13 127.318 ? ? 4 ? ? ? C17 ? bmse000924 1 65 1 1 1 C17 C 13 119.680 ? ? 4 ? ? ? C17 ? bmse000924 1 66 1 1 1 C18 C 13 134.010 ? ? 4 ? ? ? C18 ? bmse000924 1 67 1 1 1 C18 C 13 133.603 ? ? 4 ? ? ? C18 ? bmse000924 1 68 1 1 1 C18 C 13 133.380 ? ? 4 ? ? ? C18 ? bmse000924 1 69 1 1 1 C18 C 13 133.351 ? ? 4 ? ? ? C18 ? bmse000924 1 70 1 1 1 C18 C 13 133.315 ? ? 4 ? ? ? C18 ? bmse000924 1 71 1 1 1 C18 C 13 133.113 ? ? 4 ? ? ? C18 ? bmse000924 1 72 1 1 1 C18 C 13 129.225 ? ? 4 ? ? ? C18 ? bmse000924 1 73 1 1 1 C18 C 13 129.191 ? ? 4 ? ? ? C18 ? bmse000924 1 74 1 1 1 C18 C 13 128.619 ? ? 4 ? ? ? C18 ? bmse000924 1 75 1 1 1 C18 C 13 128.019 ? ? 4 ? ? ? C18 ? bmse000924 1 76 1 1 1 C18 C 13 127.318 ? ? 4 ? ? ? C18 ? bmse000924 1 77 1 1 1 C18 C 13 119.680 ? ? 4 ? ? ? C18 ? bmse000924 1 78 1 1 1 C19 C 13 134.010 ? ? 4 ? ? ? C19 ? bmse000924 1 79 1 1 1 C19 C 13 133.603 ? ? 4 ? ? ? C19 ? bmse000924 1 80 1 1 1 C19 C 13 133.380 ? ? 4 ? ? ? C19 ? bmse000924 1 81 1 1 1 C19 C 13 133.351 ? ? 4 ? ? ? C19 ? bmse000924 1 82 1 1 1 C19 C 13 133.315 ? ? 4 ? ? ? C19 ? bmse000924 1 83 1 1 1 C19 C 13 133.113 ? ? 4 ? ? ? C19 ? bmse000924 1 84 1 1 1 C19 C 13 129.225 ? ? 4 ? ? ? C19 ? bmse000924 1 85 1 1 1 C19 C 13 129.191 ? ? 4 ? ? ? C19 ? bmse000924 1 86 1 1 1 C19 C 13 128.619 ? ? 4 ? ? ? C19 ? bmse000924 1 87 1 1 1 C19 C 13 128.019 ? ? 4 ? ? ? C19 ? bmse000924 1 88 1 1 1 C19 C 13 127.318 ? ? 4 ? ? ? C19 ? bmse000924 1 89 1 1 1 C19 C 13 119.680 ? ? 4 ? ? ? C19 ? bmse000924 1 90 1 1 1 C20 C 13 134.010 ? ? 4 ? ? ? C20 ? bmse000924 1 91 1 1 1 C20 C 13 133.603 ? ? 4 ? ? ? C20 ? bmse000924 1 92 1 1 1 C20 C 13 133.380 ? ? 4 ? ? ? C20 ? bmse000924 1 93 1 1 1 C20 C 13 133.351 ? ? 4 ? ? ? C20 ? bmse000924 1 94 1 1 1 C20 C 13 133.315 ? ? 4 ? ? ? C20 ? bmse000924 1 95 1 1 1 C20 C 13 133.113 ? ? 4 ? ? ? C20 ? bmse000924 1 96 1 1 1 C20 C 13 129.225 ? ? 4 ? ? ? C20 ? bmse000924 1 97 1 1 1 C20 C 13 129.191 ? ? 4 ? ? ? C20 ? bmse000924 1 98 1 1 1 C20 C 13 128.619 ? ? 4 ? ? ? C20 ? bmse000924 1 99 1 1 1 C20 C 13 128.019 ? ? 4 ? ? ? C20 ? bmse000924 1 100 1 1 1 C20 C 13 127.318 ? ? 4 ? ? ? C20 ? bmse000924 1 101 1 1 1 C20 C 13 119.680 ? ? 4 ? ? ? C20 ? bmse000924 1 102 1 1 1 C21 C 13 134.010 ? ? 4 ? ? ? C21 ? bmse000924 1 103 1 1 1 C21 C 13 133.603 ? ? 4 ? ? ? C21 ? bmse000924 1 104 1 1 1 C21 C 13 133.380 ? ? 4 ? ? ? C21 ? bmse000924 1 105 1 1 1 C21 C 13 133.351 ? ? 4 ? ? ? C21 ? bmse000924 1 106 1 1 1 C21 C 13 133.315 ? ? 4 ? ? ? C21 ? bmse000924 1 107 1 1 1 C21 C 13 133.113 ? ? 4 ? ? ? C21 ? bmse000924 1 108 1 1 1 C21 C 13 129.225 ? ? 4 ? ? ? C21 ? bmse000924 1 109 1 1 1 C21 C 13 129.191 ? ? 4 ? ? ? C21 ? bmse000924 1 110 1 1 1 C21 C 13 128.619 ? ? 4 ? ? ? C21 ? bmse000924 1 111 1 1 1 C21 C 13 128.019 ? ? 4 ? ? ? C21 ? bmse000924 1 112 1 1 1 C21 C 13 127.318 ? ? 4 ? ? ? C21 ? bmse000924 1 113 1 1 1 C21 C 13 119.680 ? ? 4 ? ? ? C21 ? bmse000924 1 114 1 1 1 C22 C 13 131.192 ? ? 1 ? ? ? C22 ? bmse000924 1 115 1 1 1 C23 C 13 134.010 ? ? 4 ? ? ? C23 ? bmse000924 1 116 1 1 1 C23 C 13 133.603 ? ? 4 ? ? ? C23 ? bmse000924 1 117 1 1 1 C23 C 13 133.380 ? ? 4 ? ? ? C23 ? bmse000924 1 118 1 1 1 C23 C 13 133.351 ? ? 4 ? ? ? C23 ? bmse000924 1 119 1 1 1 C23 C 13 133.315 ? ? 4 ? ? ? C23 ? bmse000924 1 120 1 1 1 C23 C 13 133.113 ? ? 4 ? ? ? C23 ? bmse000924 1 121 1 1 1 C23 C 13 129.225 ? ? 4 ? ? ? C23 ? bmse000924 1 122 1 1 1 C23 C 13 129.191 ? ? 4 ? ? ? C23 ? bmse000924 1 123 1 1 1 C23 C 13 128.619 ? ? 4 ? ? ? C23 ? bmse000924 1 124 1 1 1 C23 C 13 128.019 ? ? 4 ? ? ? C23 ? bmse000924 1 125 1 1 1 C23 C 13 127.318 ? ? 4 ? ? ? C23 ? bmse000924 1 126 1 1 1 C23 C 13 119.680 ? ? 4 ? ? ? C23 ? bmse000924 1 127 1 1 1 C24 C 13 134.010 ? ? 4 ? ? ? C24 ? bmse000924 1 128 1 1 1 C24 C 13 133.603 ? ? 4 ? ? ? C24 ? bmse000924 1 129 1 1 1 C24 C 13 133.380 ? ? 4 ? ? ? C24 ? bmse000924 1 130 1 1 1 C24 C 13 133.351 ? ? 4 ? ? ? C24 ? bmse000924 1 131 1 1 1 C24 C 13 133.315 ? ? 4 ? ? ? C24 ? bmse000924 1 132 1 1 1 C24 C 13 133.113 ? ? 4 ? ? ? C24 ? bmse000924 1 133 1 1 1 C24 C 13 129.225 ? ? 4 ? ? ? C24 ? bmse000924 1 134 1 1 1 C24 C 13 129.191 ? ? 4 ? ? ? C24 ? bmse000924 1 135 1 1 1 C24 C 13 128.619 ? ? 4 ? ? ? C24 ? bmse000924 1 136 1 1 1 C24 C 13 128.019 ? ? 4 ? ? ? C24 ? bmse000924 1 137 1 1 1 C24 C 13 127.318 ? ? 4 ? ? ? C24 ? bmse000924 1 138 1 1 1 C24 C 13 119.680 ? ? 4 ? ? ? C24 ? bmse000924 1 139 1 1 1 C25 C 13 134.010 ? ? 4 ? ? ? C25 ? bmse000924 1 140 1 1 1 C25 C 13 133.603 ? ? 4 ? ? ? C25 ? bmse000924 1 141 1 1 1 C25 C 13 133.380 ? ? 4 ? ? ? C25 ? bmse000924 1 142 1 1 1 C25 C 13 133.351 ? ? 4 ? ? ? C25 ? bmse000924 1 143 1 1 1 C25 C 13 133.315 ? ? 4 ? ? ? C25 ? bmse000924 1 144 1 1 1 C25 C 13 133.113 ? ? 4 ? ? ? C25 ? bmse000924 1 145 1 1 1 C25 C 13 129.225 ? ? 4 ? ? ? C25 ? bmse000924 1 146 1 1 1 C25 C 13 129.191 ? ? 4 ? ? ? C25 ? bmse000924 1 147 1 1 1 C25 C 13 128.619 ? ? 4 ? ? ? C25 ? bmse000924 1 148 1 1 1 C25 C 13 128.019 ? ? 4 ? ? ? C25 ? bmse000924 1 149 1 1 1 C25 C 13 127.318 ? ? 4 ? ? ? C25 ? bmse000924 1 150 1 1 1 C25 C 13 119.680 ? ? 4 ? ? ? C25 ? bmse000924 1 151 1 1 1 H26 H 1 5.209 ? ? 1 ? ? ? H26 ? bmse000924 1 152 1 1 1 H27 H 1 4.551 ? ? 1 ? ? ? H27 ? bmse000924 1 153 1 1 1 H28 H 1 4.551 ? ? 1 ? ? ? H28 ? bmse000924 1 154 1 1 1 H29 H 1 4.456 ? ? 1 ? ? ? H29 32 bmse000924 1 155 1 1 1 H30 H 1 4.456 ? ? 1 ? ? ? H30 33 bmse000924 1 156 1 1 1 H31 H 1 7.432 ? ? 4 ? ? ? H31 ? bmse000924 1 157 1 1 1 H31 H 1 7.751 ? ? 4 ? ? ? H31 ? bmse000924 1 158 1 1 1 H31 H 1 7.687 ? ? 4 ? ? ? H31 ? bmse000924 1 159 1 1 1 H31 H 1 7.604 ? ? 4 ? ? ? H31 ? bmse000924 1 160 1 1 1 H31 H 1 7.546 ? ? 4 ? ? ? H31 ? bmse000924 1 161 1 1 1 H32 H 1 7.663 ? ? 1 ? ? ? H32 ? bmse000924 1 162 1 1 1 H33 H 1 9.075 ? ? 1 ? ? ? H33 ? bmse000924 1 163 1 1 1 H34 H 1 7.432 ? ? 4 ? ? ? H34 ? bmse000924 1 164 1 1 1 H34 H 1 7.751 ? ? 4 ? ? ? H34 ? bmse000924 1 165 1 1 1 H34 H 1 7.687 ? ? 4 ? ? ? H34 ? bmse000924 1 166 1 1 1 H34 H 1 7.604 ? ? 4 ? ? ? H34 ? bmse000924 1 167 1 1 1 H34 H 1 7.546 ? ? 4 ? ? ? H34 ? bmse000924 1 168 1 1 1 H35 H 1 7.432 ? ? 4 ? ? ? H35 ? bmse000924 1 169 1 1 1 H35 H 1 7.751 ? ? 4 ? ? ? H35 ? bmse000924 1 170 1 1 1 H35 H 1 7.687 ? ? 4 ? ? ? H35 ? bmse000924 1 171 1 1 1 H35 H 1 7.604 ? ? 4 ? ? ? H35 ? bmse000924 1 172 1 1 1 H35 H 1 7.546 ? ? 4 ? ? ? H35 ? bmse000924 1 173 1 1 1 H36 H 1 7.432 ? ? 4 ? ? ? H36 ? bmse000924 1 174 1 1 1 H36 H 1 7.751 ? ? 4 ? ? ? H36 ? bmse000924 1 175 1 1 1 H36 H 1 7.687 ? ? 4 ? ? ? H36 ? bmse000924 1 176 1 1 1 H36 H 1 7.604 ? ? 4 ? ? ? H36 ? bmse000924 1 177 1 1 1 H36 H 1 7.546 ? ? 4 ? ? ? H36 ? bmse000924 1 178 1 1 1 H37 H 1 7.432 ? ? 4 ? ? ? H37 ? bmse000924 1 179 1 1 1 H37 H 1 7.751 ? ? 4 ? ? ? H37 ? bmse000924 1 180 1 1 1 H37 H 1 7.687 ? ? 4 ? ? ? H37 ? bmse000924 1 181 1 1 1 H37 H 1 7.604 ? ? 4 ? ? ? H37 ? bmse000924 1 182 1 1 1 H37 H 1 7.546 ? ? 4 ? ? ? H37 ? bmse000924 1 183 1 1 1 H38 H 1 7.432 ? ? 4 ? ? ? H38 ? bmse000924 1 184 1 1 1 H38 H 1 7.751 ? ? 4 ? ? ? H38 ? bmse000924 1 185 1 1 1 H38 H 1 7.687 ? ? 4 ? ? ? H38 ? bmse000924 1 186 1 1 1 H38 H 1 7.604 ? ? 4 ? ? ? H38 ? bmse000924 1 187 1 1 1 H38 H 1 7.546 ? ? 4 ? ? ? H38 ? bmse000924 1 188 1 1 1 H39 H 1 7.432 ? ? 4 ? ? ? H39 ? bmse000924 1 189 1 1 1 H39 H 1 7.751 ? ? 4 ? ? ? H39 ? bmse000924 1 190 1 1 1 H39 H 1 7.687 ? ? 4 ? ? ? H39 ? bmse000924 1 191 1 1 1 H39 H 1 7.604 ? ? 4 ? ? ? H39 ? bmse000924 1 192 1 1 1 H39 H 1 7.546 ? ? 4 ? ? ? H39 ? bmse000924 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000924 1 1 16 bmse000924 1 1 28 bmse000924 1 1 40 bmse000924 1 1 54 bmse000924 1 1 66 bmse000924 1 1 78 bmse000924 1 1 90 bmse000924 1 1 102 bmse000924 1 1 115 bmse000924 1 1 127 bmse000924 1 1 139 bmse000924 1 2 4 bmse000924 1 2 17 bmse000924 1 2 29 bmse000924 1 2 41 bmse000924 1 2 55 bmse000924 1 2 67 bmse000924 1 2 79 bmse000924 1 2 91 bmse000924 1 2 103 bmse000924 1 2 116 bmse000924 1 2 128 bmse000924 1 2 140 bmse000924 1 3 5 bmse000924 1 3 18 bmse000924 1 3 30 bmse000924 1 3 42 bmse000924 1 3 56 bmse000924 1 3 68 bmse000924 1 3 80 bmse000924 1 3 92 bmse000924 1 3 104 bmse000924 1 3 117 bmse000924 1 3 129 bmse000924 1 3 141 bmse000924 1 4 6 bmse000924 1 4 19 bmse000924 1 4 31 bmse000924 1 4 43 bmse000924 1 4 57 bmse000924 1 4 69 bmse000924 1 4 81 bmse000924 1 4 93 bmse000924 1 4 105 bmse000924 1 4 118 bmse000924 1 4 130 bmse000924 1 4 142 bmse000924 1 5 7 bmse000924 1 5 20 bmse000924 1 5 32 bmse000924 1 5 44 bmse000924 1 5 58 bmse000924 1 5 70 bmse000924 1 5 82 bmse000924 1 5 94 bmse000924 1 5 106 bmse000924 1 5 119 bmse000924 1 5 131 bmse000924 1 5 143 bmse000924 1 6 8 bmse000924 1 6 21 bmse000924 1 6 33 bmse000924 1 6 45 bmse000924 1 6 59 bmse000924 1 6 71 bmse000924 1 6 83 bmse000924 1 6 95 bmse000924 1 6 107 bmse000924 1 6 120 bmse000924 1 6 132 bmse000924 1 6 144 bmse000924 1 7 9 bmse000924 1 7 22 bmse000924 1 7 34 bmse000924 1 7 46 bmse000924 1 7 60 bmse000924 1 7 72 bmse000924 1 7 84 bmse000924 1 7 96 bmse000924 1 7 108 bmse000924 1 7 121 bmse000924 1 7 133 bmse000924 1 7 145 bmse000924 1 8 10 bmse000924 1 8 23 bmse000924 1 8 35 bmse000924 1 8 47 bmse000924 1 8 61 bmse000924 1 8 73 bmse000924 1 8 85 bmse000924 1 8 97 bmse000924 1 8 109 bmse000924 1 8 122 bmse000924 1 8 134 bmse000924 1 8 146 bmse000924 1 9 11 bmse000924 1 9 24 bmse000924 1 9 36 bmse000924 1 9 48 bmse000924 1 9 62 bmse000924 1 9 74 bmse000924 1 9 86 bmse000924 1 9 98 bmse000924 1 9 110 bmse000924 1 9 123 bmse000924 1 9 135 bmse000924 1 9 147 bmse000924 1 10 12 bmse000924 1 10 25 bmse000924 1 10 37 bmse000924 1 10 49 bmse000924 1 10 63 bmse000924 1 10 75 bmse000924 1 10 87 bmse000924 1 10 99 bmse000924 1 10 111 bmse000924 1 10 124 bmse000924 1 10 136 bmse000924 1 10 148 bmse000924 1 11 13 bmse000924 1 11 26 bmse000924 1 11 38 bmse000924 1 11 50 bmse000924 1 11 64 bmse000924 1 11 76 bmse000924 1 11 88 bmse000924 1 11 100 bmse000924 1 11 112 bmse000924 1 11 125 bmse000924 1 11 137 bmse000924 1 11 149 bmse000924 1 12 14 bmse000924 1 12 27 bmse000924 1 12 39 bmse000924 1 12 51 bmse000924 1 12 65 bmse000924 1 12 77 bmse000924 1 12 89 bmse000924 1 12 101 bmse000924 1 12 113 bmse000924 1 12 126 bmse000924 1 12 138 bmse000924 1 12 150 bmse000924 1 13 156 bmse000924 1 13 163 bmse000924 1 13 168 bmse000924 1 13 173 bmse000924 1 13 178 bmse000924 1 13 183 bmse000924 1 13 188 bmse000924 1 14 157 bmse000924 1 14 164 bmse000924 1 14 169 bmse000924 1 14 174 bmse000924 1 14 179 bmse000924 1 14 184 bmse000924 1 14 189 bmse000924 1 15 158 bmse000924 1 15 165 bmse000924 1 15 170 bmse000924 1 15 175 bmse000924 1 15 180 bmse000924 1 15 185 bmse000924 1 15 190 bmse000924 1 16 159 bmse000924 1 16 166 bmse000924 1 16 171 bmse000924 1 16 176 bmse000924 1 16 181 bmse000924 1 16 186 bmse000924 1 16 191 bmse000924 1 17 160 bmse000924 1 17 167 bmse000924 1 17 172 bmse000924 1 17 177 bmse000924 1 17 182 bmse000924 1 17 187 bmse000924 1 17 192 bmse000924 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 8012.82051282051 ? ? bmse000924 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000924 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000924 1 2 ? ? bmse000924 1 3 ? ? bmse000924 1 4 ? ? bmse000924 1 5 ? ? bmse000924 1 6 ? ? bmse000924 1 7 ? ? bmse000924 1 8 ? ? bmse000924 1 9 ? ? bmse000924 1 10 ? ? bmse000924 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000924 1 2 0.6 ? integration bmse000924 1 3 1 0.5 integration bmse000924 1 4 1 0.5 integration bmse000924 1 5 0.6 ? integration bmse000924 1 6 1 0.5 integration bmse000924 1 7 3.5 ? integration bmse000924 1 8 1 0.5 integration bmse000924 1 9 1.5 ? integration bmse000924 1 10 2 0.5 integration bmse000924 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.075 ? ? ? ? bmse000924 1 2 1 7.751 ? ? ? ? bmse000924 1 3 1 7.687 ? ? ? ? bmse000924 1 4 1 7.663 ? ? ? ? bmse000924 1 5 1 7.604 ? ? ? ? bmse000924 1 6 1 7.546 ? ? ? ? bmse000924 1 7 1 7.432 ? ? ? ? bmse000924 1 8 1 5.209 ? ? ? ? bmse000924 1 9 1 4.551 ? ? ? ? bmse000924 1 10 1 4.456 ? ? ? ? bmse000924 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 9.075 ? ? ? 1 1 1 1 H33 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H31 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H34 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H35 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H36 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H37 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H38 ? bmse000924 1 2 1 ? ? 7.751 ? ? ? 1 1 1 1 H39 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H31 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H34 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H35 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H36 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H37 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H38 ? bmse000924 1 3 1 ? ? 7.687 ? ? ? 1 1 1 1 H39 ? bmse000924 1 4 1 ? ? 7.663 ? ? ? 1 1 1 1 H32 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H31 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H34 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H35 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H36 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H37 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H38 ? bmse000924 1 5 1 ? ? 7.604 ? ? ? 1 1 1 1 H39 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H31 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H34 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H35 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H36 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H37 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H38 ? bmse000924 1 6 1 ? ? 7.546 ? ? ? 1 1 1 1 H39 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H31 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H34 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H35 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H36 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H37 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H38 ? bmse000924 1 7 1 ? ? 7.432 ? ? ? 1 1 1 1 H39 ? bmse000924 1 8 1 ? ? 5.209 ? ? ? 1 1 1 1 H26 ? bmse000924 1 9 1 ? ? 4.551 ? ? ? 1 1 1 1 H27 ? bmse000924 1 9 1 ? ? 4.551 ? ? ? 1 1 1 1 H28 ? bmse000924 1 10 1 ? ? 4.456 ? ? ? 1 1 1 1 H29 ? bmse000924 1 10 1 ? ? 4.456 ? ? ? 1 1 1 1 H30 ? bmse000924 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000924 1 2 ? ? bmse000924 1 3 ? ? bmse000924 1 4 ? ? bmse000924 1 5 ? ? bmse000924 1 6 ? ? bmse000924 1 7 ? ? bmse000924 1 8 ? ? bmse000924 1 9 ? ? bmse000924 1 10 ? ? bmse000924 1 11 ? ? bmse000924 1 12 ? ? bmse000924 1 13 ? ? bmse000924 1 14 ? ? bmse000924 1 15 ? ? bmse000924 1 16 ? ? bmse000924 1 17 ? ? bmse000924 1 18 ? ? bmse000924 1 19 ? ? bmse000924 1 20 ? ? bmse000924 1 21 ? ? bmse000924 1 22 ? ? bmse000924 1 23 ? ? bmse000924 1 24 ? ? bmse000924 1 25 ? ? bmse000924 1 26 ? ? bmse000924 1 27 ? ? bmse000924 1 28 ? ? bmse000924 1 29 ? ? bmse000924 1 30 ? ? bmse000924 1 31 ? ? bmse000924 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.21 ? Height bmse000924 1 2 4.39 ? Height bmse000924 1 3 4.57 ? Height bmse000924 1 4 3.63 ? Height bmse000924 1 5 6.35 ? Height bmse000924 1 6 4.57 ? Height bmse000924 1 7 4.82 ? Height bmse000924 1 8 6.61 ? Height bmse000924 1 9 3.62 ? Height bmse000924 1 10 3.66 ? Height bmse000924 1 11 3.48 ? Height bmse000924 1 12 2.72 ? Height bmse000924 1 13 2.60 ? Height bmse000924 1 14 3.69 ? Height bmse000924 1 15 3.60 ? Height bmse000924 1 16 15.00 ? Height bmse000924 1 17 7.26 ? Height bmse000924 1 18 5.66 ? Height bmse000924 1 19 2.31 ? Height bmse000924 1 20 2.46 ? Height bmse000924 1 21 2.77 ? Height bmse000924 1 22 2.31 ? Height bmse000924 1 23 0.76 ? Height bmse000924 1 24 0.84 ? Height bmse000924 1 25 2.07 ? Height bmse000924 1 26 1.78 ? Height bmse000924 1 27 2.05 ? Height bmse000924 1 28 1.99 ? Height bmse000924 1 29 1.06 ? Height bmse000924 1 30 1.03 ? Height bmse000924 1 31 13.34 ? Height bmse000924 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 9.0752 ? bmse000924 1 2 1 7.7535 ? bmse000924 1 3 1 7.7493 ? bmse000924 1 4 1 7.6902 ? bmse000924 1 5 1 7.6871 ? bmse000924 1 6 1 7.6842 ? bmse000924 1 7 1 7.6668 ? bmse000924 1 8 1 7.6638 ? bmse000924 1 9 1 7.6607 ? bmse000924 1 10 1 7.6050 ? bmse000924 1 11 1 7.6022 ? bmse000924 1 12 1 7.5570 ? bmse000924 1 13 1 7.5529 ? bmse000924 1 14 1 7.5402 ? bmse000924 1 15 1 7.5361 ? bmse000924 1 16 1 7.4376 ? bmse000924 1 17 1 7.4315 ? bmse000924 1 18 1 7.4218 ? bmse000924 1 19 1 5.2222 ? bmse000924 1 20 1 5.2152 ? bmse000924 1 21 1 5.2068 ? bmse000924 1 22 1 5.1996 ? bmse000924 1 23 1 4.5987 ? bmse000924 1 24 1 4.5914 ? bmse000924 1 25 1 4.5700 ? bmse000924 1 26 1 4.5629 ? bmse000924 1 27 1 4.5379 ? bmse000924 1 28 1 4.5223 ? bmse000924 1 29 1 4.5093 ? bmse000924 1 30 1 4.4937 ? bmse000924 1 31 1 4.4563 ? bmse000924 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000924 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000924 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000924 2 2 ? ? bmse000924 2 3 ? ? bmse000924 2 4 ? ? bmse000924 2 5 ? ? bmse000924 2 6 ? ? bmse000924 2 7 ? ? bmse000924 2 8 ? ? bmse000924 2 9 ? ? bmse000924 2 10 ? ? bmse000924 2 11 ? ? bmse000924 2 12 ? ? bmse000924 2 13 ? ? bmse000924 2 14 ? ? bmse000924 2 15 ? ? bmse000924 2 16 ? ? bmse000924 2 17 ? ? bmse000924 2 18 ? ? bmse000924 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 136.120 ? ? ? ? bmse000924 2 2 1 134.010 ? ? ? ? bmse000924 2 3 1 133.603 ? ? ? ? bmse000924 2 4 1 133.380 ? ? ? ? bmse000924 2 5 1 133.351 ? ? ? ? bmse000924 2 6 1 133.315 ? ? ? ? bmse000924 2 7 1 133.113 ? ? ? ? bmse000924 2 8 1 131.192 ? ? ? ? bmse000924 2 9 1 129.225 ? ? ? ? bmse000924 2 10 1 129.191 ? ? ? ? bmse000924 2 11 1 128.619 ? ? ? ? bmse000924 2 12 1 128.019 ? ? ? ? bmse000924 2 13 1 127.318 ? ? ? ? bmse000924 2 14 1 122.717 ? ? ? ? bmse000924 2 15 1 119.680 ? ? ? ? bmse000924 2 16 1 75.473 ? ? ? ? bmse000924 2 17 1 67.330 ? ? ? ? bmse000924 2 18 1 51.658 ? ? ? ? bmse000924 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 136.120 ? ? ? 1 1 1 1 C16 ? bmse000924 2 2 1 ? ? 134.010 ? ? ? 1 1 1 1 C10 ? bmse000924 2 2 1 ? ? 134.010 ? ? ? 1 1 1 1 C12 ? bmse000924 2 2 1 ? ? 134.010 ? ? ? 1 1 1 1 C14 ? bmse000924 2 2 1 ? ? 134.010 ? ? ? 1 1 1 1 C19 ? bmse000924 2 2 1 ? ? 134.010 ? ? ? 1 1 1 1 C21 ? bmse000924 2 2 1 ? ? 134.010 ? ? ? 1 1 1 1 C25 ? bmse000924 2 3 1 ? ? 133.603 ? ? ? 1 1 1 1 C10 ? bmse000924 2 3 1 ? ? 133.603 ? ? ? 1 1 1 1 C12 ? bmse000924 2 3 1 ? ? 133.603 ? ? ? 1 1 1 1 C14 ? bmse000924 2 3 1 ? ? 133.603 ? ? ? 1 1 1 1 C19 ? bmse000924 2 3 1 ? ? 133.603 ? ? ? 1 1 1 1 C21 ? bmse000924 2 3 1 ? ? 133.603 ? ? ? 1 1 1 1 C25 ? bmse000924 2 4 1 ? ? 133.380 ? ? ? 1 1 1 1 C10 ? bmse000924 2 4 1 ? ? 133.380 ? ? ? 1 1 1 1 C12 ? bmse000924 2 4 1 ? ? 133.380 ? ? ? 1 1 1 1 C14 ? bmse000924 2 4 1 ? ? 133.380 ? ? ? 1 1 1 1 C19 ? bmse000924 2 4 1 ? ? 133.380 ? ? ? 1 1 1 1 C21 ? bmse000924 2 4 1 ? ? 133.380 ? ? ? 1 1 1 1 C25 ? bmse000924 2 5 1 ? ? 133.351 ? ? ? 1 1 1 1 C10 ? bmse000924 2 5 1 ? ? 133.351 ? ? ? 1 1 1 1 C12 ? bmse000924 2 5 1 ? ? 133.351 ? ? ? 1 1 1 1 C14 ? bmse000924 2 5 1 ? ? 133.351 ? ? ? 1 1 1 1 C19 ? bmse000924 2 5 1 ? ? 133.351 ? ? ? 1 1 1 1 C21 ? bmse000924 2 5 1 ? ? 133.351 ? ? ? 1 1 1 1 C25 ? bmse000924 2 6 1 ? ? 133.315 ? ? ? 1 1 1 1 C10 ? bmse000924 2 6 1 ? ? 133.315 ? ? ? 1 1 1 1 C12 ? bmse000924 2 6 1 ? ? 133.315 ? ? ? 1 1 1 1 C14 ? bmse000924 2 6 1 ? ? 133.315 ? ? ? 1 1 1 1 C19 ? bmse000924 2 6 1 ? ? 133.315 ? ? ? 1 1 1 1 C21 ? bmse000924 2 6 1 ? ? 133.315 ? ? ? 1 1 1 1 C25 ? bmse000924 2 7 1 ? ? 133.113 ? ? ? 1 1 1 1 C10 ? bmse000924 2 7 1 ? ? 133.113 ? ? ? 1 1 1 1 C12 ? bmse000924 2 7 1 ? ? 133.113 ? ? ? 1 1 1 1 C14 ? bmse000924 2 7 1 ? ? 133.113 ? ? ? 1 1 1 1 C19 ? bmse000924 2 7 1 ? ? 133.113 ? ? ? 1 1 1 1 C21 ? bmse000924 2 7 1 ? ? 133.113 ? ? ? 1 1 1 1 C25 ? bmse000924 2 8 1 ? ? 131.192 ? ? ? 1 1 1 1 C22 ? bmse000924 2 9 1 ? ? 129.225 ? ? ? 1 1 1 1 C13 ? bmse000924 2 9 1 ? ? 129.225 ? ? ? 1 1 1 1 C17 ? bmse000924 2 9 1 ? ? 129.225 ? ? ? 1 1 1 1 C18 ? bmse000924 2 9 1 ? ? 129.225 ? ? ? 1 1 1 1 C20 ? bmse000924 2 9 1 ? ? 129.225 ? ? ? 1 1 1 1 C23 ? bmse000924 2 9 1 ? ? 129.225 ? ? ? 1 1 1 1 C24 ? bmse000924 2 10 1 ? ? 129.191 ? ? ? 1 1 1 1 C13 ? bmse000924 2 10 1 ? ? 129.191 ? ? ? 1 1 1 1 C17 ? bmse000924 2 10 1 ? ? 129.191 ? ? ? 1 1 1 1 C18 ? bmse000924 2 10 1 ? ? 129.191 ? ? ? 1 1 1 1 C20 ? bmse000924 2 10 1 ? ? 129.191 ? ? ? 1 1 1 1 C23 ? bmse000924 2 10 1 ? ? 129.191 ? ? ? 1 1 1 1 C24 ? bmse000924 2 11 1 ? ? 128.619 ? ? ? 1 1 1 1 C13 ? bmse000924 2 11 1 ? ? 128.619 ? ? ? 1 1 1 1 C17 ? bmse000924 2 11 1 ? ? 128.619 ? ? ? 1 1 1 1 C18 ? bmse000924 2 11 1 ? ? 128.619 ? ? ? 1 1 1 1 C20 ? bmse000924 2 11 1 ? ? 128.619 ? ? ? 1 1 1 1 C23 ? bmse000924 2 11 1 ? ? 128.619 ? ? ? 1 1 1 1 C24 ? bmse000924 2 12 1 ? ? 128.019 ? ? ? 1 1 1 1 C13 ? bmse000924 2 12 1 ? ? 128.019 ? ? ? 1 1 1 1 C17 ? bmse000924 2 12 1 ? ? 128.019 ? ? ? 1 1 1 1 C18 ? bmse000924 2 12 1 ? ? 128.019 ? ? ? 1 1 1 1 C20 ? bmse000924 2 12 1 ? ? 128.019 ? ? ? 1 1 1 1 C23 ? bmse000924 2 12 1 ? ? 128.019 ? ? ? 1 1 1 1 C24 ? bmse000924 2 13 1 ? ? 127.318 ? ? ? 1 1 1 1 C13 ? bmse000924 2 13 1 ? ? 127.318 ? ? ? 1 1 1 1 C17 ? bmse000924 2 13 1 ? ? 127.318 ? ? ? 1 1 1 1 C18 ? bmse000924 2 13 1 ? ? 127.318 ? ? ? 1 1 1 1 C20 ? bmse000924 2 13 1 ? ? 127.318 ? ? ? 1 1 1 1 C23 ? bmse000924 2 13 1 ? ? 127.318 ? ? ? 1 1 1 1 C24 ? bmse000924 2 14 1 ? ? 122.717 ? ? ? 1 1 1 1 C15 ? bmse000924 2 15 1 ? ? 119.680 ? ? ? 1 1 1 1 C13 ? bmse000924 2 15 1 ? ? 119.680 ? ? ? 1 1 1 1 C17 ? bmse000924 2 15 1 ? ? 119.680 ? ? ? 1 1 1 1 C18 ? bmse000924 2 15 1 ? ? 119.680 ? ? ? 1 1 1 1 C20 ? bmse000924 2 15 1 ? ? 119.680 ? ? ? 1 1 1 1 C23 ? bmse000924 2 15 1 ? ? 119.680 ? ? ? 1 1 1 1 C24 ? bmse000924 2 16 1 ? ? 75.473 ? ? ? 1 1 1 1 C8 ? bmse000924 2 17 1 ? ? 67.330 ? ? ? 1 1 1 1 C11 ? bmse000924 2 18 1 ? ? 51.658 ? ? ? 1 1 1 1 C9 ? bmse000924 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000924 2 2 ? ? bmse000924 2 3 ? ? bmse000924 2 4 ? ? bmse000924 2 5 ? ? bmse000924 2 6 ? ? bmse000924 2 7 ? ? bmse000924 2 8 ? ? bmse000924 2 9 ? ? bmse000924 2 10 ? ? bmse000924 2 11 ? ? bmse000924 2 12 ? ? bmse000924 2 13 ? ? bmse000924 2 14 ? ? bmse000924 2 15 ? ? bmse000924 2 16 ? ? bmse000924 2 17 ? ? bmse000924 2 18 ? ? bmse000924 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.87 ? Height bmse000924 2 2 0.66 ? Height bmse000924 2 3 0.78 ? Height bmse000924 2 4 0.83 ? Height bmse000924 2 5 0.78 ? Height bmse000924 2 6 0.74 ? Height bmse000924 2 7 0.70 ? Height bmse000924 2 8 1.12 ? Height bmse000924 2 9 0.82 ? Height bmse000924 2 10 0.91 ? Height bmse000924 2 11 1.15 ? Height bmse000924 2 12 0.87 ? Height bmse000924 2 13 1.11 ? Height bmse000924 2 14 0.90 ? Height bmse000924 2 15 0.90 ? Height bmse000924 2 16 0.91 ? Height bmse000924 2 17 0.90 ? Height bmse000924 2 18 0.68 ? Height bmse000924 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 136.1210 ? bmse000924 2 2 1 134.0110 ? bmse000924 2 3 1 133.6040 ? bmse000924 2 4 1 133.3810 ? bmse000924 2 5 1 133.3524 ? bmse000924 2 6 1 133.3164 ? bmse000924 2 7 1 133.1143 ? bmse000924 2 8 1 131.1929 ? bmse000924 2 9 1 129.2262 ? bmse000924 2 10 1 129.1917 ? bmse000924 2 11 1 128.6205 ? bmse000924 2 12 1 128.0196 ? bmse000924 2 13 1 127.3194 ? bmse000924 2 14 1 122.7183 ? bmse000924 2 15 1 119.6809 ? bmse000924 2 16 1 75.4740 ? bmse000924 2 17 1 67.3306 ? bmse000924 2 18 1 51.6591 ? bmse000924 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000924 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000924 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000924 3 2 ? ? bmse000924 3 3 ? ? bmse000924 3 4 ? ? bmse000924 3 5 ? ? bmse000924 3 6 ? ? bmse000924 3 7 ? ? bmse000924 3 8 ? ? bmse000924 3 9 ? ? bmse000924 3 10 ? ? bmse000924 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 136.121 ? ? ? ? bmse000924 3 2 1 131.194 ? ? ? ? bmse000924 3 3 1 129.226 ? ? ? ? bmse000924 3 4 1 129.193 ? ? ? ? bmse000924 3 5 1 128.622 ? ? ? ? bmse000924 3 6 1 128.020 ? ? ? ? bmse000924 3 7 1 127.320 ? ? ? ? bmse000924 3 8 1 122.719 ? ? ? ? bmse000924 3 9 1 119.681 ? ? ? ? bmse000924 3 10 1 75.473 ? ? ? ? bmse000924 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 136.121 ? ? ? 1 1 1 1 C16 ? bmse000924 3 2 1 ? ? 131.194 ? ? ? 1 1 1 1 C22 ? bmse000924 3 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C13 ? bmse000924 3 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C17 ? bmse000924 3 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C18 ? bmse000924 3 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C20 ? bmse000924 3 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C23 ? bmse000924 3 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C24 ? bmse000924 3 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C13 ? bmse000924 3 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C17 ? bmse000924 3 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C18 ? bmse000924 3 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C20 ? bmse000924 3 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C23 ? bmse000924 3 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C24 ? bmse000924 3 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C13 ? bmse000924 3 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C17 ? bmse000924 3 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C18 ? bmse000924 3 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C20 ? bmse000924 3 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C23 ? bmse000924 3 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C24 ? bmse000924 3 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C13 ? bmse000924 3 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C17 ? bmse000924 3 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C18 ? bmse000924 3 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C20 ? bmse000924 3 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C23 ? bmse000924 3 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C24 ? bmse000924 3 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C13 ? bmse000924 3 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C17 ? bmse000924 3 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C18 ? bmse000924 3 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C20 ? bmse000924 3 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C23 ? bmse000924 3 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C24 ? bmse000924 3 8 1 ? ? 122.719 ? ? ? 1 1 1 1 C15 ? bmse000924 3 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C13 ? bmse000924 3 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C17 ? bmse000924 3 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C18 ? bmse000924 3 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C20 ? bmse000924 3 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C23 ? bmse000924 3 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C24 ? bmse000924 3 10 1 ? ? 75.473 ? ? ? 1 1 1 1 C8 ? bmse000924 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000924 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000924 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000924 4 2 ? ? bmse000924 4 3 ? ? bmse000924 4 4 ? ? bmse000924 4 5 ? ? bmse000924 4 6 ? ? bmse000924 4 7 ? ? bmse000924 4 8 ? ? bmse000924 4 9 ? ? bmse000924 4 10 ? ? bmse000924 4 11 ? ? bmse000924 4 12 ? ? bmse000924 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 136.121 ? positive ? ? bmse000924 4 2 1 131.193 ? positive ? ? bmse000924 4 3 1 129.226 ? positive ? ? bmse000924 4 4 1 129.193 ? positive ? ? bmse000924 4 5 1 128.622 ? positive ? ? bmse000924 4 6 1 128.020 ? positive ? ? bmse000924 4 7 1 127.320 ? positive ? ? bmse000924 4 8 1 122.719 ? positive ? ? bmse000924 4 9 1 119.681 ? positive ? ? bmse000924 4 10 1 75.474 ? positive ? ? bmse000924 4 11 1 67.330 ? negative ? ? bmse000924 4 12 1 51.660 ? negative ? ? bmse000924 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 136.121 ? ? ? 1 1 1 1 C16 ? bmse000924 4 2 1 ? ? 131.193 ? ? ? 1 1 1 1 C22 ? bmse000924 4 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C13 ? bmse000924 4 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C17 ? bmse000924 4 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C18 ? bmse000924 4 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C20 ? bmse000924 4 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C23 ? bmse000924 4 3 1 ? ? 129.226 ? ? ? 1 1 1 1 C24 ? bmse000924 4 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C13 ? bmse000924 4 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C17 ? bmse000924 4 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C18 ? bmse000924 4 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C20 ? bmse000924 4 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C23 ? bmse000924 4 4 1 ? ? 129.193 ? ? ? 1 1 1 1 C24 ? bmse000924 4 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C13 ? bmse000924 4 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C17 ? bmse000924 4 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C18 ? bmse000924 4 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C20 ? bmse000924 4 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C23 ? bmse000924 4 5 1 ? ? 128.622 ? ? ? 1 1 1 1 C24 ? bmse000924 4 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C13 ? bmse000924 4 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C17 ? bmse000924 4 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C18 ? bmse000924 4 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C20 ? bmse000924 4 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C23 ? bmse000924 4 6 1 ? ? 128.020 ? ? ? 1 1 1 1 C24 ? bmse000924 4 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C13 ? bmse000924 4 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C17 ? bmse000924 4 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C18 ? bmse000924 4 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C20 ? bmse000924 4 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C23 ? bmse000924 4 7 1 ? ? 127.320 ? ? ? 1 1 1 1 C24 ? bmse000924 4 8 1 ? ? 122.719 ? ? ? 1 1 1 1 C15 ? bmse000924 4 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C13 ? bmse000924 4 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C17 ? bmse000924 4 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C18 ? bmse000924 4 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C20 ? bmse000924 4 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C23 ? bmse000924 4 9 1 ? ? 119.681 ? ? ? 1 1 1 1 C24 ? bmse000924 4 10 1 ? ? 75.474 ? ? ? 1 1 1 1 C8 ? bmse000924 4 11 1 ? ? 67.330 ? ? ? 1 1 1 1 C11 ? bmse000924 4 12 1 ? ? 51.660 ? ? ? 1 1 1 1 C9 ? bmse000924 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6666.66666666667 ? ? bmse000924 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000924 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000924 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000924 5 2 ? ? bmse000924 5 3 ? ? bmse000924 5 4 ? ? bmse000924 5 5 ? ? bmse000924 5 6 ? ? bmse000924 5 7 ? ? bmse000924 5 8 ? ? bmse000924 5 9 ? ? bmse000924 5 10 ? ? bmse000924 5 11 ? ? bmse000924 5 12 ? ? bmse000924 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 9.077 ? ? ? 1JCH bmse000924 5 1 2 135.548 ? ? ? 1JCH bmse000924 5 2 1 7.438 ? ? ? 1JCH bmse000924 5 2 2 130.740 ? ? ? 1JCH bmse000924 5 3 1 7.433 ? ? ? 1JCH bmse000924 5 3 2 129.008 ? ? ? 1JCH bmse000924 5 4 1 7.753 ? ? ? 1JCH bmse000924 5 4 2 128.981 ? ? ? 1JCH bmse000924 5 5 1 7.605 ? ? ? 1JCH bmse000924 5 5 2 128.404 ? ? ? 1JCH bmse000924 5 6 1 7.547 ? ? ? 1JCH bmse000924 5 6 2 127.799 ? ? ? 1JCH bmse000924 5 7 1 7.438 ? ? ? 1JCH bmse000924 5 7 2 126.947 ? ? ? 1JCH bmse000924 5 8 1 7.666 ? ? ? 1JCH bmse000924 5 8 2 122.356 ? ? ? 1JCH bmse000924 5 9 1 7.689 ? ? ? 1JCH bmse000924 5 9 2 119.552 ? ? ? 1JCH bmse000924 5 10 1 5.212 ? ? ? 1JCH bmse000924 5 10 2 75.231 ? ? ? 1JCH bmse000924 5 11 1 4.457 ? ? ? 1JCH bmse000924 5 11 2 67.121 ? ? ? 1JCH bmse000924 5 12 1 4.543 ? ? ? 1JCH bmse000924 5 12 2 51.441 ? ? ? 1JCH bmse000924 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 9.077 ? ? ? 1 1 1 1 H33 ? bmse000924 5 1 2 ? ? 135.548 ? ? ? 1 1 1 1 C16 ? bmse000924 5 2 1 ? ? 7.438 ? ? ? 1 1 1 1 H37 ? bmse000924 5 2 2 ? ? 130.740 ? ? ? 1 1 1 1 C22 ? bmse000924 5 3 1 ? ? 7.433 ? ? ? 1 1 1 1 H31 ? bmse000924 5 3 1 ? ? 7.433 ? ? ? 1 1 1 1 H34 ? bmse000924 5 3 1 ? ? 7.433 ? ? ? 1 1 1 1 H35 ? bmse000924 5 3 1 ? ? 7.433 ? ? ? 1 1 1 1 H36 ? bmse000924 5 3 1 ? ? 7.433 ? ? ? 1 1 1 1 H38 ? bmse000924 5 3 1 ? ? 7.433 ? ? ? 1 1 1 1 H39 ? bmse000924 5 3 2 ? ? 129.008 ? ? ? 1 1 1 1 C13 ? bmse000924 5 3 2 ? ? 129.008 ? ? ? 1 1 1 1 C17 ? bmse000924 5 3 2 ? ? 129.008 ? ? ? 1 1 1 1 C18 ? bmse000924 5 3 2 ? ? 129.008 ? ? ? 1 1 1 1 C20 ? bmse000924 5 3 2 ? ? 129.008 ? ? ? 1 1 1 1 C23 ? bmse000924 5 3 2 ? ? 129.008 ? ? ? 1 1 1 1 C24 ? bmse000924 5 4 1 ? ? 7.753 ? ? ? 1 1 1 1 H31 ? bmse000924 5 4 1 ? ? 7.753 ? ? ? 1 1 1 1 H34 ? bmse000924 5 4 1 ? ? 7.753 ? ? ? 1 1 1 1 H35 ? bmse000924 5 4 1 ? ? 7.753 ? ? ? 1 1 1 1 H36 ? bmse000924 5 4 1 ? ? 7.753 ? ? ? 1 1 1 1 H38 ? bmse000924 5 4 1 ? ? 7.753 ? ? ? 1 1 1 1 H39 ? bmse000924 5 4 2 ? ? 128.981 ? ? ? 1 1 1 1 C13 ? bmse000924 5 4 2 ? ? 128.981 ? ? ? 1 1 1 1 C17 ? bmse000924 5 4 2 ? ? 128.981 ? ? ? 1 1 1 1 C18 ? bmse000924 5 4 2 ? ? 128.981 ? ? ? 1 1 1 1 C20 ? bmse000924 5 4 2 ? ? 128.981 ? ? ? 1 1 1 1 C23 ? bmse000924 5 4 2 ? ? 128.981 ? ? ? 1 1 1 1 C24 ? bmse000924 5 5 1 ? ? 7.605 ? ? ? 1 1 1 1 H31 ? bmse000924 5 5 1 ? ? 7.605 ? ? ? 1 1 1 1 H34 ? bmse000924 5 5 1 ? ? 7.605 ? ? ? 1 1 1 1 H35 ? bmse000924 5 5 1 ? ? 7.605 ? ? ? 1 1 1 1 H36 ? bmse000924 5 5 1 ? ? 7.605 ? ? ? 1 1 1 1 H38 ? bmse000924 5 5 1 ? ? 7.605 ? ? ? 1 1 1 1 H39 ? bmse000924 5 5 2 ? ? 128.404 ? ? ? 1 1 1 1 C13 ? bmse000924 5 5 2 ? ? 128.404 ? ? ? 1 1 1 1 C17 ? bmse000924 5 5 2 ? ? 128.404 ? ? ? 1 1 1 1 C18 ? bmse000924 5 5 2 ? ? 128.404 ? ? ? 1 1 1 1 C20 ? bmse000924 5 5 2 ? ? 128.404 ? ? ? 1 1 1 1 C23 ? bmse000924 5 5 2 ? ? 128.404 ? ? ? 1 1 1 1 C24 ? bmse000924 5 6 1 ? ? 7.547 ? ? ? 1 1 1 1 H31 ? bmse000924 5 6 1 ? ? 7.547 ? ? ? 1 1 1 1 H34 ? bmse000924 5 6 1 ? ? 7.547 ? ? ? 1 1 1 1 H35 ? bmse000924 5 6 1 ? ? 7.547 ? ? ? 1 1 1 1 H36 ? bmse000924 5 6 1 ? ? 7.547 ? ? ? 1 1 1 1 H38 ? bmse000924 5 6 1 ? ? 7.547 ? ? ? 1 1 1 1 H39 ? bmse000924 5 6 2 ? ? 127.799 ? ? ? 1 1 1 1 C13 ? bmse000924 5 6 2 ? ? 127.799 ? ? ? 1 1 1 1 C17 ? bmse000924 5 6 2 ? ? 127.799 ? ? ? 1 1 1 1 C18 ? bmse000924 5 6 2 ? ? 127.799 ? ? ? 1 1 1 1 C20 ? bmse000924 5 6 2 ? ? 127.799 ? ? ? 1 1 1 1 C23 ? bmse000924 5 6 2 ? ? 127.799 ? ? ? 1 1 1 1 C24 ? bmse000924 5 7 1 ? ? 7.438 ? ? ? 1 1 1 1 H31 ? bmse000924 5 7 1 ? ? 7.438 ? ? ? 1 1 1 1 H34 ? bmse000924 5 7 1 ? ? 7.438 ? ? ? 1 1 1 1 H35 ? bmse000924 5 7 1 ? ? 7.438 ? ? ? 1 1 1 1 H36 ? bmse000924 5 7 1 ? ? 7.438 ? ? ? 1 1 1 1 H38 ? bmse000924 5 7 1 ? ? 7.438 ? ? ? 1 1 1 1 H39 ? bmse000924 5 7 2 ? ? 126.947 ? ? ? 1 1 1 1 C13 ? bmse000924 5 7 2 ? ? 126.947 ? ? ? 1 1 1 1 C17 ? bmse000924 5 7 2 ? ? 126.947 ? ? ? 1 1 1 1 C18 ? bmse000924 5 7 2 ? ? 126.947 ? ? ? 1 1 1 1 C20 ? bmse000924 5 7 2 ? ? 126.947 ? ? ? 1 1 1 1 C23 ? bmse000924 5 7 2 ? ? 126.947 ? ? ? 1 1 1 1 C24 ? bmse000924 5 8 1 ? ? 7.666 ? ? ? 1 1 1 1 H32 ? bmse000924 5 8 2 ? ? 122.356 ? ? ? 1 1 1 1 C15 ? bmse000924 5 9 1 ? ? 7.689 ? ? ? 1 1 1 1 H31 ? bmse000924 5 9 1 ? ? 7.689 ? ? ? 1 1 1 1 H34 ? bmse000924 5 9 1 ? ? 7.689 ? ? ? 1 1 1 1 H35 ? bmse000924 5 9 1 ? ? 7.689 ? ? ? 1 1 1 1 H36 ? bmse000924 5 9 1 ? ? 7.689 ? ? ? 1 1 1 1 H38 ? bmse000924 5 9 1 ? ? 7.689 ? ? ? 1 1 1 1 H39 ? bmse000924 5 9 2 ? ? 119.552 ? ? ? 1 1 1 1 C13 ? bmse000924 5 9 2 ? ? 119.552 ? ? ? 1 1 1 1 C17 ? bmse000924 5 9 2 ? ? 119.552 ? ? ? 1 1 1 1 C18 ? bmse000924 5 9 2 ? ? 119.552 ? ? ? 1 1 1 1 C20 ? bmse000924 5 9 2 ? ? 119.552 ? ? ? 1 1 1 1 C23 ? bmse000924 5 9 2 ? ? 119.552 ? ? ? 1 1 1 1 C24 ? bmse000924 5 10 1 ? ? 5.212 ? ? ? 1 1 1 1 H26 ? bmse000924 5 10 2 ? ? 75.231 ? ? ? 1 1 1 1 C8 ? bmse000924 5 11 1 ? ? 4.457 ? ? ? 1 1 1 1 H29 ? bmse000924 5 11 1 ? ? 4.457 ? ? ? 1 1 1 1 H30 ? bmse000924 5 11 2 ? ? 67.121 ? ? ? 1 1 1 1 C11 ? bmse000924 5 12 1 ? ? 4.543 ? ? ? 1 1 1 1 H27 ? bmse000924 5 12 1 ? ? 4.543 ? ? ? 1 1 1 1 H28 ? bmse000924 5 12 2 ? ? 51.441 ? ? ? 1 1 1 1 C9 ? bmse000924 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000924 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6666.66666666667 ? ? bmse000924 6 2 C 13 "Full C" ? 27916.7751765283 ? ? bmse000924 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000924 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000924 6 2 ? ? bmse000924 6 3 ? ? bmse000924 6 4 ? ? bmse000924 6 5 ? ? bmse000924 6 6 ? ? bmse000924 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.459 ? ? ? LR bmse000924 6 1 2 133.329 ? ? ? LR bmse000924 6 2 1 4.459 ? ? ? LR bmse000924 6 2 2 131.123 ? ? ? LR bmse000924 6 3 1 4.459 ? ? ? LR bmse000924 6 3 2 75.356 ? ? ? LR bmse000924 6 4 1 4.524 ? ? ? LR bmse000924 6 4 2 135.976 ? ? ? LR bmse000924 6 5 1 4.525 ? ? ? LR bmse000924 6 5 2 122.510 ? ? ? LR bmse000924 6 6 1 4.522 ? ? ? LR bmse000924 6 6 2 75.303 ? ? ? LR bmse000924 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.459 ? ? ? 1 1 1 1 H29 ? bmse000924 6 1 1 ? ? 4.459 ? ? ? 1 1 1 1 H30 ? bmse000924 6 1 2 ? ? 133.329 ? ? ? 1 1 1 1 C14 ? bmse000924 6 2 1 ? ? 4.459 ? ? ? 1 1 1 1 H29 ? bmse000924 6 2 1 ? ? 4.459 ? ? ? 1 1 1 1 H30 ? bmse000924 6 2 2 ? ? 131.123 ? ? ? 1 1 1 1 C22 ? bmse000924 6 3 1 ? ? 4.459 ? ? ? 1 1 1 1 H29 ? bmse000924 6 3 1 ? ? 4.459 ? ? ? 1 1 1 1 H30 ? bmse000924 6 3 2 ? ? 75.356 ? ? ? 1 1 1 1 C8 ? bmse000924 6 4 1 ? ? 4.524 ? ? ? 1 1 1 1 H27 ? bmse000924 6 4 1 ? ? 4.524 ? ? ? 1 1 1 1 H28 ? bmse000924 6 4 2 ? ? 135.976 ? ? ? 1 1 1 1 C16 ? bmse000924 6 5 1 ? ? 4.525 ? ? ? 1 1 1 1 H27 ? bmse000924 6 5 1 ? ? 4.525 ? ? ? 1 1 1 1 H28 ? bmse000924 6 5 2 ? ? 122.510 ? ? ? 1 1 1 1 C15 ? bmse000924 6 6 1 ? ? 4.522 ? ? ? 1 1 1 1 H27 ? bmse000924 6 6 1 ? ? 4.522 ? ? ? 1 1 1 1 H28 ? bmse000924 6 6 2 ? ? 75.303 ? ? ? 1 1 1 1 C8 ? bmse000924 6 stop_ save_