data_bmse000315 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000315 _Entry.Title D-Salicin _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name D_Salicin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000315 2 Ian Lewis ? ? bmse000315 3 Francisca Jofre ? ? bmse000315 4 Marie Revil ? ? bmse000315 5 Mark Anderson E. ? bmse000315 6 John Markley L. ? bmse000315 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000315 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000315 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 13 bmse000315 "1H chemical shifts" 13 bmse000315 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB "Original spectra from MMC" bmse000315 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000315 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000315 4 2008-03-21 2008-03-21 update Author "13C transition lists, 1H transition lists by Francisca Jofre" bmse000315 5 2008-03-21 2008-03-21 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000315 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000315 7 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000315 8 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000315 9 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000315 10 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000315 11 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000315 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000315 13 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000315 14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000315 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000315 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000315 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000315 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000315 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165117 to database loop" bmse000315 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000315 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000315 _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. ? bmse000315 1 2 T. Barrett T. ? ? bmse000315 1 3 D. Benson D. A. ? bmse000315 1 4 S. Bryant S. H. ? bmse000315 1 5 K. Canese K. ? ? bmse000315 1 6 V. Chetvenin V. ? ? bmse000315 1 7 D. Church D. M. ? bmse000315 1 8 M. DiCuccio M. ? ? bmse000315 1 9 R. Edgar R. ? ? bmse000315 1 10 S. Federhen S. ? ? bmse000315 1 11 L. Geer L. Y. ? bmse000315 1 12 W. Helmberg W. ? ? bmse000315 1 13 Y. Kapustin Y. ? ? bmse000315 1 14 D. Kenton D. L. ? bmse000315 1 15 O. Khovayko O. ? ? bmse000315 1 16 D. Lipman D. J. ? bmse000315 1 17 T. Madden T. L. ? bmse000315 1 18 D. Maglott D. R. ? bmse000315 1 19 J. Ostell J. ? ? bmse000315 1 20 K. Pruitt K. D. ? bmse000315 1 21 G. Schuler G. D. ? bmse000315 1 22 L. Schriml L. M. ? bmse000315 1 23 E. Sequeira E. ? ? bmse000315 1 24 S. Sherry S. T. ? bmse000315 1 25 K. Sirotkin K. ? ? bmse000315 1 26 A. Souvorov A. ? ? bmse000315 1 27 G. Starchenko G. ? ? bmse000315 1 28 T. Suzek T. O. ? bmse000315 1 29 R. Tatusov R. ? ? bmse000315 1 30 T. Tatusova T. A. ? bmse000315 1 31 L. Bagner L. ? ? bmse000315 1 32 E. Yaschenko E. ? ? bmse000315 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000315 _Assembly.ID 1 _Assembly.Name D-Salicin _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 D-Salicin 1 $D-Salicin yes native no no . . . bmse000315 1 stop_ save_ save_D-Salicin _Entity.Sf_category entity _Entity.Sf_framecode D-Salicin _Entity.Entry_ID bmse000315 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-Salicin _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 bmse000315 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 bmse000315 _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 $D-Salicin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000315 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 bmse000315 _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 $D-Salicin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000315 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000315 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Salicin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000315 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 ; _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 'C13 H18 O7' _Chem_comp.Formula_weight 286.27782 _Chem_comp.Formula_mono_iso_wt_nat 286.1052529325 _Chem_comp.Formula_mono_iso_wt_13C 299.1488658239 _Chem_comp.Formula_mono_iso_wt_15N 286.1052529325 _Chem_comp.Formula_mono_iso_wt_13C_15N 299.1488658239 _Chem_comp.Image_file_name standards/D_Salicin/lit/439503.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_Salicin/lit/439503.mol _Chem_comp.Struct_file_format ? _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 "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" synonym bmse000315 1 Salicin synonym bmse000315 1 "2-(Hydroxymethyl)phenyl beta-D-glucopyranoside" synonym bmse000315 1 "Saligenin beta-D-glucopyranoside" synonym bmse000315 1 "Salicyl alcohol glucoside" synonym bmse000315 1 SALICIN synonym bmse000315 1 "B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl" synonym bmse000315 1 salicin synonym bmse000315 1 "beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl" synonym bmse000315 1 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside synonym bmse000315 1 Saligenin-beta-D-glucopyranoside synonym bmse000315 1 2(hydroxymethyl)phenyl-beta-D-glucopyranoside synonym bmse000315 1 "alpha-Hydroxy-o-tolyl beta-D-glucopyranoside" synonym bmse000315 1 Salicine synonym bmse000315 1 SPECTRUM1502255 synonym bmse000315 1 Salicoside synonym bmse000315 1 "o-(Hydroxymethyl)phenyl beta-D-glucopyranoside" synonym bmse000315 1 "Salicin (6CI,8CI)" synonym bmse000315 1 "Benzyl alcohol, o-hydroxy-, o-glucoside" synonym bmse000315 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 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000315 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(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O bmse000315 1 isomeric C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000315 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 O1 O ? ? ? ? 5.1350 0.1550 bmse000315 1 O2 O ? ? ? ? 6.8671 0.1550 bmse000315 1 O3 O ? ? ? ? 5.1350 -2.8450 bmse000315 1 O4 O ? ? ? ? 3.4030 -1.8450 bmse000315 1 O5 O ? ? ? ? 6.8671 -1.8450 bmse000315 1 O6 O ? ? ? ? 2.5369 -0.3450 bmse000315 1 O7 O ? ? ? ? 9.4651 1.6550 bmse000315 1 C8 C ? ? ? ? 5.1350 -1.8450 bmse000315 1 C9 C ? ? ? ? 4.2690 -1.3450 bmse000315 1 C10 C ? ? ? ? 6.0010 -1.3450 bmse000315 1 C11 C ? ? ? ? 4.2690 -0.3450 bmse000315 1 C12 C ? ? ? ? 6.0010 -0.3450 bmse000315 1 C13 C ? ? ? ? 3.4030 0.1550 bmse000315 1 C14 C ? ? ? ? 6.8671 1.1550 bmse000315 1 C15 C ? ? ? ? 7.7331 1.6550 bmse000315 1 C16 C ? ? ? ? 6.0010 1.6550 bmse000315 1 C17 C ? ? ? ? 7.7331 2.6550 bmse000315 1 C18 C ? ? ? ? 8.5991 1.1550 bmse000315 1 C19 C ? ? ? ? 6.0010 2.6550 bmse000315 1 C20 C ? ? ? ? 6.8671 3.1550 bmse000315 1 H21 H ? ? ? ? 5.6719 -2.1550 bmse000315 1 H22 H ? ? ? ? 4.2690 -1.9650 bmse000315 1 H23 H ? ? ? ? 6.5380 -1.0350 bmse000315 1 H24 H ? ? ? ? 4.2690 0.2750 bmse000315 1 H25 H ? ? ? ? 6.5380 -0.6550 bmse000315 1 H26 H ? ? ? ? 3.8015 0.6299 bmse000315 1 H27 H ? ? ? ? 3.0044 0.6299 bmse000315 1 H28 H ? ? ? ? 4.5981 -3.1550 bmse000315 1 H29 H ? ? ? ? 3.4030 -2.4650 bmse000315 1 H30 H ? ? ? ? 6.8671 -2.4650 bmse000315 1 H31 H ? ? ? ? 2.0000 -0.0350 bmse000315 1 H32 H ? ? ? ? 5.4641 1.3450 bmse000315 1 H33 H ? ? ? ? 8.2700 2.9650 bmse000315 1 H34 H ? ? ? ? 8.2006 0.6801 bmse000315 1 H35 H ? ? ? ? 8.9976 0.6801 bmse000315 1 H36 H ? ? ? ? 5.4641 2.9650 bmse000315 1 H37 H ? ? ? ? 6.8671 3.7750 bmse000315 1 H38 H ? ? ? ? 10.0021 1.3450 bmse000315 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000315 1 O2 O2 BMRB bmse000315 1 O3 O3 BMRB bmse000315 1 O4 O4 BMRB bmse000315 1 O5 O5 BMRB bmse000315 1 O6 O6 BMRB bmse000315 1 O7 O7 BMRB bmse000315 1 C8 C8 BMRB bmse000315 1 C9 C9 BMRB bmse000315 1 C10 C10 BMRB bmse000315 1 C11 C11 BMRB bmse000315 1 C12 C12 BMRB bmse000315 1 C13 C13 BMRB bmse000315 1 C14 C14 BMRB bmse000315 1 C15 C15 BMRB bmse000315 1 C16 C16 BMRB bmse000315 1 C17 C17 BMRB bmse000315 1 C18 C18 BMRB bmse000315 1 C19 C19 BMRB bmse000315 1 C20 C20 BMRB bmse000315 1 H21 H21 BMRB bmse000315 1 H22 H22 BMRB bmse000315 1 H23 H23 BMRB bmse000315 1 H24 H24 BMRB bmse000315 1 H25 H25 BMRB bmse000315 1 H26 H26 BMRB bmse000315 1 H27 H27 BMRB bmse000315 1 H28 H28 BMRB bmse000315 1 H29 H29 BMRB bmse000315 1 H30 H30 BMRB bmse000315 1 H31 H31 BMRB bmse000315 1 H32 H32 BMRB bmse000315 1 H33 H33 BMRB bmse000315 1 H34 H34 BMRB bmse000315 1 H35 H35 BMRB bmse000315 1 H36 H36 BMRB bmse000315 1 H37 H37 BMRB bmse000315 1 H38 H38 BMRB bmse000315 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 O1 C11 ? bmse000315 1 2 covalent SING O1 C12 ? bmse000315 1 3 covalent SING C12 O2 ? bmse000315 1 4 covalent SING O2 C14 ? bmse000315 1 5 covalent SING C8 O3 ? bmse000315 1 6 covalent SING O3 H28 ? bmse000315 1 7 covalent SING C9 O4 ? bmse000315 1 8 covalent SING O4 H29 ? bmse000315 1 9 covalent SING C10 O5 ? bmse000315 1 10 covalent SING O5 H30 ? bmse000315 1 11 covalent SING O6 C13 ? bmse000315 1 12 covalent SING O6 H31 ? bmse000315 1 13 covalent SING O7 C18 ? bmse000315 1 14 covalent SING O7 H38 ? bmse000315 1 15 covalent SING C8 C9 ? bmse000315 1 16 covalent SING C8 C10 ? bmse000315 1 17 covalent SING C8 H21 ? bmse000315 1 18 covalent SING C9 C11 ? bmse000315 1 19 covalent SING C9 H22 ? bmse000315 1 20 covalent SING C10 C12 ? bmse000315 1 21 covalent SING C10 H23 ? bmse000315 1 22 covalent SING C11 C13 ? bmse000315 1 23 covalent SING C11 H24 ? bmse000315 1 24 covalent SING C12 H25 ? bmse000315 1 25 covalent SING C13 H26 ? bmse000315 1 26 covalent SING C13 H27 ? bmse000315 1 27 covalent SING C14 C15 ? bmse000315 1 28 covalent DOUB C14 C16 ? bmse000315 1 29 covalent DOUB C15 C17 ? bmse000315 1 30 covalent SING C15 C18 ? bmse000315 1 31 covalent SING C16 C19 ? bmse000315 1 32 covalent SING C16 H32 ? bmse000315 1 33 covalent SING C17 C20 ? bmse000315 1 34 covalent SING C17 H33 ? bmse000315 1 35 covalent SING C18 H34 ? bmse000315 1 36 covalent SING C18 H35 ? bmse000315 1 37 covalent DOUB C19 C20 ? bmse000315 1 38 covalent SING C19 H36 ? bmse000315 1 39 covalent SING C20 H37 ? bmse000315 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 85165117 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 439503 cid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 24899442 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 11495044 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 10298351 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 4628 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 11374495 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 11537719 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 7994211 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 8143994 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 26754404 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 14824655 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 8149868 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 26612361 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 12153396 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no PubChem 151898 sid ? D-Salicin ? "matching entry" ? bmse000315 1 no "CAS Registry" 138-52-3 "registry number" ? D-Salicin ? "matching entry" ? bmse000315 1 no "CAS Registry" 30370-90-2 "registry number" ? D-Salicin ? "matching entry" ? bmse000315 1 no "Thomson Pharma" 00058867 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no ChemIDplus 000138523 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no "Emory University Molecular Libraries Screening Center" SPECTRUM1502255 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no ChEBI CHEBI:17814 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no DiscoveryGate 439503 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no EINECS 205-331-6 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no "CambridgeSoft Corporation" 8562 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no KEGG C01451 "compound ID" ? D-Salicin ? "matching entry" ? bmse000315 1 no ChemBank Spectrum_001230 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no NCGC NCGC00142605-01 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no ZINC ZINC03847505 ? ? D-Salicin ? "matching entry" ? bmse000315 1 no Sigma-Aldrich S0625_SIGMA ? ? D-Salicin ? "matching entry" ? bmse000315 1 no "NINDS Approved Drug Screening Program" 01502255 ? ? D-Salicin ? "matching entry" ? bmse000315 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 bmse000315 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000315 _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 D-(-)-Salicin "natural abundance" 1 $D-Salicin ? Solute 100 ? ? mM ? Sigma D-(-)-Salicin ? bmse000315 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000315 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000315 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000315 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000315 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 bmse000315 _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 7.4 ? pH bmse000315 1 temperature 298 ? K bmse000315 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000315 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000315 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000315 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000315 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000315 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000315 2 Processing bmse000315 2 "Data analysis" bmse000315 2 "Peak picking" bmse000315 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000315 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000315 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000315 3 "Peak picking" bmse000315 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000315 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000315 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000315 4 "Peak picking" bmse000315 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000315 _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 bmse000315 _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 ? ? bmse000315 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000315 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000315 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000315 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000315 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000315 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000315 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/D_Salicin/nmr/bmse000315/1H/* "Time-domain (raw spectral data)" ? bmse000315 1 1 standards/D_Salicin/nmr/bmse000315/spectra_png/1H.png "Spectral image" ? bmse000315 1 2 standards/D_Salicin/nmr/bmse000315/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000315 1 2 standards/D_Salicin/nmr/bmse000315/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000315 1 3 standards/D_Salicin/nmr/bmse000315/13C/* "Time-domain (raw spectral data)" ? bmse000315 1 3 standards/D_Salicin/nmr/bmse000315/spectra_png/13C.png "Spectral image" ? bmse000315 1 4 standards/D_Salicin/nmr/bmse000315/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000315 1 4 standards/D_Salicin/nmr/bmse000315/spectra_png/DEPT_90.png "Spectral image" ? bmse000315 1 5 standards/D_Salicin/nmr/bmse000315/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000315 1 5 standards/D_Salicin/nmr/bmse000315/spectra_png/DEPT_135.png "Spectral image" ? bmse000315 1 6 standards/D_Salicin/nmr/bmse000315/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000315 1 6 standards/D_Salicin/nmr/bmse000315/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000315 1 7 standards/D_Salicin/nmr/bmse000315/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000315 1 7 standards/D_Salicin/nmr/bmse000315/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000315 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 bmse000315 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000315 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000315 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 bmse000315 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000315 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000315 1 3 "1D 13C" 1 $sample_1 bmse000315 1 4 "1D DEPT90" 1 $sample_1 bmse000315 1 5 "1D DEPT135" 1 $sample_1 bmse000315 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000315 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000315 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_2 ? ? bmse000315 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 75.6883 0.01 ? 1 ? ? ? C8 ? bmse000315 1 2 1 1 1 C9 C 13 78.8267 0.01 ? 1 ? ? ? C9 ? bmse000315 1 3 1 1 1 C10 C 13 78.3124 0.01 ? 1 ? ? ? C10 ? bmse000315 1 4 1 1 1 C11 C 13 72.1118 0.01 ? 1 ? ? ? C11 ? bmse000315 1 5 1 1 1 C12 C 13 103.2087 0.01 ? 1 ? ? ? C12 ? bmse000315 1 6 1 1 1 C13 C 13 63.2196 0.01 ? 1 ? ? ? C13 ? bmse000315 1 7 1 1 1 C14 C 13 157.2984 0.01 ? 1 ? ? ? C14 ? bmse000315 1 8 1 1 1 C15 C 13 132.1114 0.01 ? 1 ? ? ? C15 ? bmse000315 1 9 1 1 1 C16 C 13 118.0114 0.01 ? 1 ? ? ? C16 ? bmse000315 1 10 1 1 1 C17 C 13 132.4261 0.01 ? 3 ? ? ? C17 "overlap with C19" bmse000315 1 11 1 1 1 C18 C 13 61.9627 0.01 ? 1 ? ? ? C18 ? bmse000315 1 12 1 1 1 C19 C 13 132.3958 0.01 ? 3 ? ? ? C19 "overlap with C17" bmse000315 1 13 1 1 1 C20 C 13 126.0646 0.01 ? 1 ? ? ? C20 ? bmse000315 1 14 1 1 1 H21 H 1 3.6254 0.005 ? 1 ? ? ? H21 "overlap with H22 and H23" bmse000315 1 15 1 1 1 H22 H 1 3.6019 0.005 ? 1 ? ? ? H22 "overlap with H21 and H23" bmse000315 1 16 1 1 1 H23 H 1 3.6099 0.005 ? 1 ? ? ? H23 "overlap with H21 and H22" bmse000315 1 17 1 1 1 H24 H 1 3.5084 0.005 ? 1 ? ? ? H24 ? bmse000315 1 18 1 1 1 H25 H 1 5.122 0.005 ? 1 ? ? ? H25 ? bmse000315 1 19 1 1 1 H26 H 1 3.9188 0.005 ? 2 ? ? ? H26 "ambiguity with H27" bmse000315 1 20 1 1 1 H27 H 1 3.7554 0.005 ? 2 ? ? ? H27 "ambiguity with H26" bmse000315 1 21 1 1 1 H32 H 1 7.2152 0.005 ? 1 ? ? ? H32 ? bmse000315 1 22 1 1 1 H33 H 1 7.4076 0.005 ? 1 ? ? ? H33 ? bmse000315 1 23 1 1 1 H34 H 1 4.71 0.005 ? 2 ? ? ? H34 ? bmse000315 1 24 1 1 1 H35 H 1 4.71 0.005 ? 2 ? ? ? H35 ? bmse000315 1 25 1 1 1 H36 H 1 7.3829 0.005 ? 1 ? ? ? H36 ? bmse000315 1 26 1 1 1 H37 H 1 7.1568 0.005 ? 1 ? ? ? H37 ? bmse000315 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 bmse000315 _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" ? 7002.80112044818 ? ? bmse000315 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 2 $software_2 ? ? bmse000315 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000315 1 2 ? ? bmse000315 1 3 ? ? bmse000315 1 4 ? ? bmse000315 1 5 ? ? bmse000315 1 6 ? ? bmse000315 1 7 ? ? bmse000315 1 8 ? ? bmse000315 1 9 ? ? bmse000315 1 10 ? ? bmse000315 1 11 ? ? bmse000315 1 12 ? ? bmse000315 1 13 ? ? bmse000315 1 14 ? ? bmse000315 1 15 ? ? bmse000315 1 16 ? ? bmse000315 1 17 ? ? bmse000315 1 18 ? ? bmse000315 1 19 ? ? bmse000315 1 20 ? ? bmse000315 1 21 ? ? bmse000315 1 22 ? ? bmse000315 1 23 ? ? bmse000315 1 24 ? ? bmse000315 1 25 ? ? bmse000315 1 26 ? ? bmse000315 1 27 ? ? bmse000315 1 28 ? ? bmse000315 1 29 ? ? bmse000315 1 30 ? ? bmse000315 1 31 ? ? bmse000315 1 32 ? ? bmse000315 1 33 ? ? bmse000315 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 5.74 ? integration bmse000315 1 2 8.65 ? integration bmse000315 1 3 6.01 ? integration bmse000315 1 4 3.94 ? integration bmse000315 1 5 8.42 ? integration bmse000315 1 6 7.16 ? integration bmse000315 1 7 4.24 ? integration bmse000315 1 8 7.15 ? integration bmse000315 1 9 3.41 ? integration bmse000315 1 10 7.47 ? integration bmse000315 1 11 7.67 ? integration bmse000315 1 12 1 ? integration bmse000315 1 13 5.09 ? integration bmse000315 1 14 6.23 ? integration bmse000315 1 15 2.24 ? integration bmse000315 1 16 4.59 ? integration bmse000315 1 17 4.92 ? integration bmse000315 1 18 6.5 ? integration bmse000315 1 19 6.47 ? integration bmse000315 1 20 5 ? integration bmse000315 1 21 5.91 ? integration bmse000315 1 22 4.06 ? integration bmse000315 1 23 4.55 ? integration bmse000315 1 24 2.09 ? integration bmse000315 1 25 7.26 ? integration bmse000315 1 26 12.5 ? integration bmse000315 1 27 12.13 ? integration bmse000315 1 28 4.88 ? integration bmse000315 1 29 4.19 ? integration bmse000315 1 30 4.02 ? integration bmse000315 1 31 4.85 ? integration bmse000315 1 32 5.19 ? integration bmse000315 1 33 2.68 ? integration bmse000315 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.4153 ? d bmse000315 1 2 1 7.3999 ? m bmse000315 1 3 1 7.3829 ? t bmse000315 1 4 1 7.3677 ? t bmse000315 1 5 1 7.2234 ? d bmse000315 1 6 1 7.207 ? d bmse000315 1 7 1 7.1716 ? t bmse000315 1 8 1 7.1568 ? t bmse000315 1 9 1 7.1419 ? t bmse000315 1 10 1 5.1292 ? d bmse000315 1 11 1 5.1147 ? d bmse000315 1 12 1 4.7437 ? m bmse000315 1 13 1 4.7185 ? m bmse000315 1 14 1 4.7015 ? m bmse000315 1 15 1 4.6762 ? m bmse000315 1 16 1 3.9331 ? dd bmse000315 1 17 1 3.9291 ? dd bmse000315 1 18 1 3.9081 ? dd bmse000315 1 19 1 3.9044 ? dd bmse000315 1 20 1 3.7734 ? dd bmse000315 1 21 1 3.7622 ? dd bmse000315 1 22 1 3.7486 ? dd bmse000315 1 23 1 3.7373 ? dd bmse000315 1 24 1 3.6565 ? m bmse000315 1 25 1 3.6376 ? m bmse000315 1 26 1 3.6254 ? m bmse000315 1 27 1 3.6099 ? m bmse000315 1 28 1 3.6019 ? m bmse000315 1 29 1 3.5976 ? m bmse000315 1 30 1 3.5914 ? m bmse000315 1 31 1 3.5266 ? m bmse000315 1 32 1 3.5084 ? m bmse000315 1 33 1 3.4899 ? m bmse000315 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_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 ? ? 7.4153 ? ? ? 1 1 1 H33 ? bmse000315 1 2 1 ? ? 7.3999 ? ? ? 1 1 1 H33 "overlap doublet of H33 and triplet of H36" bmse000315 1 2 1 ? ? 7.3999 ? ? ? 1 1 1 H36 "overlap doublet of H33 and triplet of H36" bmse000315 1 3 1 ? ? 7.3829 ? ? ? 1 1 1 H36 ? bmse000315 1 4 1 ? ? 7.3677 ? ? ? 1 1 1 H36 ? bmse000315 1 5 1 ? ? 7.2234 ? ? ? 1 1 1 H32 ? bmse000315 1 6 1 ? ? 7.207 ? ? ? 1 1 1 H32 ? bmse000315 1 7 1 ? ? 7.1716 ? ? ? 1 1 1 H37 ? bmse000315 1 8 1 ? ? 7.1568 ? ? ? 1 1 1 H37 ? bmse000315 1 9 1 ? ? 7.1419 ? ? ? 1 1 1 H37 ? bmse000315 1 10 1 ? ? 5.1292 ? ? ? 1 1 1 H25 ? bmse000315 1 11 1 ? ? 5.1147 ? ? ? 1 1 1 H25 ? bmse000315 1 12 1 ? ? 4.7437 ? ? ? 1 1 1 H34 "strong coupling and degeneracy H34,H35" bmse000315 1 12 1 ? ? 4.7437 ? ? ? 1 1 1 H35 "strong coupling and degeneracy H34,H35" bmse000315 1 13 1 ? ? 4.7185 ? ? ? 1 1 1 H34 "strong coupling and degeneracy H34,H35" bmse000315 1 13 1 ? ? 4.7185 ? ? ? 1 1 1 H35 "strong coupling and degeneracy H34,H35" bmse000315 1 14 1 ? ? 4.7015 ? ? ? 1 1 1 H34 "strong coupling and degeneracy H34,H35" bmse000315 1 14 1 ? ? 4.7015 ? ? ? 1 1 1 H35 "strong coupling and degeneracy H34,H35" bmse000315 1 15 1 ? ? 4.6762 ? ? ? 1 1 1 H34 "strong coupling and degeneracy H34,H35" bmse000315 1 15 1 ? ? 4.6762 ? ? ? 1 1 1 H35 "strong coupling and degeneracy H34,H35" bmse000315 1 16 1 ? ? 3.9331 ? ? ? 1 1 1 H26 ? bmse000315 1 16 1 ? ? 3.9331 ? ? ? 1 1 1 H27 ? bmse000315 1 17 1 ? ? 3.9291 ? ? ? 1 1 1 H26 ? bmse000315 1 17 1 ? ? 3.9291 ? ? ? 1 1 1 H27 ? bmse000315 1 18 1 ? ? 3.9081 ? ? ? 1 1 1 H26 ? bmse000315 1 18 1 ? ? 3.9081 ? ? ? 1 1 1 H27 ? bmse000315 1 19 1 ? ? 3.9044 ? ? ? 1 1 1 H26 ? bmse000315 1 19 1 ? ? 3.9044 ? ? ? 1 1 1 H27 ? bmse000315 1 20 1 ? ? 3.7734 ? ? ? 1 1 1 H26 ? bmse000315 1 20 1 ? ? 3.7734 ? ? ? 1 1 1 H27 ? bmse000315 1 21 1 ? ? 3.7622 ? ? ? 1 1 1 H26 ? bmse000315 1 21 1 ? ? 3.7622 ? ? ? 1 1 1 H27 ? bmse000315 1 22 1 ? ? 3.7486 ? ? ? 1 1 1 H26 ? bmse000315 1 22 1 ? ? 3.7486 ? ? ? 1 1 1 H27 ? bmse000315 1 23 1 ? ? 3.7373 ? ? ? 1 1 1 H26 ? bmse000315 1 23 1 ? ? 3.7373 ? ? ? 1 1 1 H27 ? bmse000315 1 24 1 ? ? 3.6565 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 24 1 ? ? 3.6565 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 24 1 ? ? 3.6565 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 25 1 ? ? 3.6376 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 25 1 ? ? 3.6376 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 25 1 ? ? 3.6376 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 26 1 ? ? 3.6254 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 26 1 ? ? 3.6254 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 26 1 ? ? 3.6254 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 27 1 ? ? 3.6099 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 27 1 ? ? 3.6099 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 27 1 ? ? 3.6099 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 28 1 ? ? 3.6019 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 28 1 ? ? 3.6019 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 28 1 ? ? 3.6019 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 29 1 ? ? 3.5976 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 29 1 ? ? 3.5976 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 29 1 ? ? 3.5976 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 30 1 ? ? 3.5914 ? ? ? 1 1 1 H21 "overlap 21,22,23 and strong coupling" bmse000315 1 30 1 ? ? 3.5914 ? ? ? 1 1 1 H22 "overlap 21,22,23 and strong coupling" bmse000315 1 30 1 ? ? 3.5914 ? ? ? 1 1 1 H23 "overlap 21,22,23 and strong coupling" bmse000315 1 31 1 ? ? 3.5266 ? ? ? 1 1 1 H24 ? bmse000315 1 32 1 ? ? 3.5084 ? ? ? 1 1 1 H24 ? bmse000315 1 33 1 ? ? 3.4899 ? ? ? 1 1 1 H24 ? bmse000315 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 ? ? bmse000315 1 2 ? ? bmse000315 1 3 ? ? bmse000315 1 4 ? ? bmse000315 1 5 ? ? bmse000315 1 6 ? ? bmse000315 1 7 ? ? bmse000315 1 8 ? ? bmse000315 1 9 ? ? bmse000315 1 10 ? ? bmse000315 1 11 ? ? bmse000315 1 12 ? ? bmse000315 1 13 ? ? bmse000315 1 14 ? ? bmse000315 1 15 ? ? bmse000315 1 16 ? ? bmse000315 1 17 ? ? bmse000315 1 18 ? ? bmse000315 1 19 ? ? bmse000315 1 20 ? ? bmse000315 1 21 ? ? bmse000315 1 22 ? ? bmse000315 1 23 ? ? bmse000315 1 24 ? ? bmse000315 1 25 ? ? bmse000315 1 26 ? ? bmse000315 1 27 ? ? bmse000315 1 28 ? ? bmse000315 1 29 ? ? bmse000315 1 30 ? ? bmse000315 1 31 ? ? bmse000315 1 32 ? ? bmse000315 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 46.082 ? Height bmse000315 1 2 68.958 ? Height bmse000315 1 3 48.108 ? Height bmse000315 1 4 31.823 ? Height bmse000315 1 5 66.560 ? Height bmse000315 1 6 57.262 ? Height bmse000315 1 7 34.186 ? Height bmse000315 1 8 57.356 ? Height bmse000315 1 9 27.628 ? Height bmse000315 1 10 59.112 ? Height bmse000315 1 11 61.325 ? Height bmse000315 1 12 8.129 ? Height bmse000315 1 13 41.264 ? Height bmse000315 1 14 49.737 ? Height bmse000315 1 15 18.307 ? Height bmse000315 1 16 37.190 ? Height bmse000315 1 17 40.179 ? Height bmse000315 1 18 51.642 ? Height bmse000315 1 19 52.579 ? Height bmse000315 1 20 39.925 ? Height bmse000315 1 21 47.840 ? Height bmse000315 1 22 32.884 ? Height bmse000315 1 23 37.242 ? Height bmse000315 1 24 17.031 ? Height bmse000315 1 25 58.806 ? Height bmse000315 1 26 100.336 ? Height bmse000315 1 27 98.559 ? Height bmse000315 1 28 38.565 ? Height bmse000315 1 29 32.913 ? Height bmse000315 1 30 38.695 ? Height bmse000315 1 31 41.607 ? Height bmse000315 1 32 21.110 ? Height bmse000315 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 7.416 ? bmse000315 1 2 1 7.401 ? bmse000315 1 3 1 7.383 ? bmse000315 1 4 1 7.368 ? bmse000315 1 5 1 7.224 ? bmse000315 1 6 1 7.207 ? bmse000315 1 7 1 7.172 ? bmse000315 1 8 1 7.157 ? bmse000315 1 9 1 7.142 ? bmse000315 1 10 1 5.129 ? bmse000315 1 11 1 5.115 ? bmse000315 1 12 1 4.744 ? bmse000315 1 13 1 4.718 ? bmse000315 1 14 1 4.701 ? bmse000315 1 15 1 4.677 ? bmse000315 1 16 1 3.933 ? bmse000315 1 17 1 3.929 ? bmse000315 1 18 1 3.908 ? bmse000315 1 19 1 3.904 ? bmse000315 1 20 1 3.774 ? bmse000315 1 21 1 3.763 ? bmse000315 1 22 1 3.749 ? bmse000315 1 23 1 3.737 ? bmse000315 1 24 1 3.656 ? bmse000315 1 25 1 3.637 ? bmse000315 1 26 1 3.626 ? bmse000315 1 27 1 3.610 ? bmse000315 1 28 1 3.601 ? bmse000315 1 29 1 3.591 ? bmse000315 1 30 1 3.526 ? bmse000315 1 31 1 3.509 ? bmse000315 1 32 1 3.490 ? bmse000315 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 bmse000315 _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" ? 30303.0303030303 ? ? bmse000315 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 2 $software_2 ? ? bmse000315 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000315 2 2 ? ? bmse000315 2 3 ? ? bmse000315 2 4 ? ? bmse000315 2 5 ? ? bmse000315 2 6 ? ? bmse000315 2 7 ? ? bmse000315 2 8 ? ? bmse000315 2 9 ? ? bmse000315 2 10 ? ? bmse000315 2 11 ? ? bmse000315 2 12 ? ? bmse000315 2 13 ? ? bmse000315 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 157.2984 ? s bmse000315 2 2 1 132.4261 ? s bmse000315 2 3 1 132.3958 ? s bmse000315 2 4 1 132.1114 ? s bmse000315 2 5 1 126.0646 ? s bmse000315 2 6 1 118.0114 ? s bmse000315 2 7 1 103.2087 ? s bmse000315 2 8 1 78.8267 ? s bmse000315 2 9 1 78.3124 ? s bmse000315 2 10 1 75.6883 ? s bmse000315 2 11 1 72.1118 ? s bmse000315 2 12 1 63.2196 ? s bmse000315 2 13 1 61.9627 ? s bmse000315 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_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 ? ? 157.2984 ? ? ? 1 1 1 C14 ? bmse000315 2 2 1 ? ? 132.4261 ? ? ? 1 1 1 C17 "ambiguity with C19 due to overlap" bmse000315 2 3 1 ? ? 132.3958 ? ? ? 1 1 1 C19 "ambiguity with C17 due to overlap" bmse000315 2 4 1 ? ? 132.1114 ? ? ? 1 1 1 C15 ? bmse000315 2 5 1 ? ? 126.0646 ? ? ? 1 1 1 C20 ? bmse000315 2 6 1 ? ? 118.0114 ? ? ? 1 1 1 C16 ? bmse000315 2 7 1 ? ? 103.2087 ? ? ? 1 1 1 C12 ? bmse000315 2 8 1 ? ? 78.8267 ? ? ? 1 1 1 C9 ? bmse000315 2 9 1 ? ? 78.3124 ? ? ? 1 1 1 C10 ? bmse000315 2 10 1 ? ? 75.6883 ? ? ? 1 1 1 C8 ? bmse000315 2 11 1 ? ? 72.1118 ? ? ? 1 1 1 C11 ? bmse000315 2 12 1 ? ? 63.2196 ? ? ? 1 1 1 C13 ? bmse000315 2 13 1 ? ? 61.9627 ? ? ? 1 1 1 C18 ? bmse000315 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 ? ? bmse000315 2 2 ? ? bmse000315 2 3 ? ? bmse000315 2 4 ? ? bmse000315 2 5 ? ? bmse000315 2 6 ? ? bmse000315 2 7 ? ? bmse000315 2 8 ? ? bmse000315 2 9 ? ? bmse000315 2 10 ? ? bmse000315 2 11 ? ? bmse000315 2 12 ? ? bmse000315 2 13 ? ? bmse000315 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 38.800 ? Height bmse000315 2 2 60.808 ? Height bmse000315 2 3 73.530 ? Height bmse000315 2 4 36.317 ? Height bmse000315 2 5 54.109 ? Height bmse000315 2 6 67.128 ? Height bmse000315 2 7 86.559 ? Height bmse000315 2 8 79.337 ? Height bmse000315 2 9 89.440 ? Height bmse000315 2 10 95.813 ? Height bmse000315 2 11 89.361 ? Height bmse000315 2 12 66.771 ? Height bmse000315 2 13 88.799 ? Height bmse000315 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 1 157.312 ? bmse000315 2 2 1 132.443 ? bmse000315 2 3 1 132.407 ? bmse000315 2 4 1 132.119 ? bmse000315 2 5 1 126.079 ? bmse000315 2 6 1 118.027 ? bmse000315 2 7 1 103.222 ? bmse000315 2 8 1 78.845 ? bmse000315 2 9 1 78.331 ? bmse000315 2 10 1 75.709 ? bmse000315 2 11 1 72.132 ? bmse000315 2 12 1 63.234 ? bmse000315 2 13 1 61.982 ? bmse000315 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 bmse000315 _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" ? 28943.5600578871 ? ? bmse000315 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 2 $software_2 ? ? bmse000315 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000315 3 2 ? ? bmse000315 3 3 ? ? bmse000315 3 4 ? ? bmse000315 3 5 ? ? bmse000315 3 6 ? ? bmse000315 3 7 ? ? bmse000315 3 8 ? ? bmse000315 3 9 ? ? bmse000315 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 132.4261 ? s bmse000315 3 2 1 132.3958 ? s bmse000315 3 3 1 126.0646 ? s bmse000315 3 4 1 118.0114 ? s bmse000315 3 5 1 103.2087 ? s bmse000315 3 6 1 78.8267 ? s bmse000315 3 7 1 78.3124 ? s bmse000315 3 8 1 75.6883 ? s bmse000315 3 9 1 72.1118 ? s bmse000315 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_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 ? ? 132.4261 ? ? ? 1 1 1 C17 "ambiguity with C19 due to overlap" bmse000315 3 2 1 ? ? 132.3958 ? ? ? 1 1 1 C19 "ambiguity with C17 due to overlap" bmse000315 3 3 1 ? ? 126.0646 ? ? ? 1 1 1 C20 ? bmse000315 3 4 1 ? ? 118.0114 ? ? ? 1 1 1 C16 ? bmse000315 3 5 1 ? ? 103.2087 ? ? ? 1 1 1 C12 ? bmse000315 3 6 1 ? ? 78.8267 ? ? ? 1 1 1 C9 ? bmse000315 3 7 1 ? ? 78.3124 ? ? ? 1 1 1 C10 ? bmse000315 3 8 1 ? ? 75.6883 ? ? ? 1 1 1 C8 ? bmse000315 3 9 1 ? ? 72.1118 ? ? ? 1 1 1 C11 ? bmse000315 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 bmse000315 _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" ? 28943.5600578871 ? ? bmse000315 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 2 $software_2 ? ? bmse000315 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000315 4 2 ? ? bmse000315 4 3 ? ? bmse000315 4 4 ? ? bmse000315 4 5 ? ? bmse000315 4 6 ? ? bmse000315 4 7 ? ? bmse000315 4 8 ? ? bmse000315 4 9 ? ? bmse000315 4 10 ? ? bmse000315 4 11 ? ? bmse000315 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 132.4261 ? s bmse000315 4 2 1 132.3958 ? s bmse000315 4 3 1 126.0646 ? s bmse000315 4 4 1 118.0114 ? s bmse000315 4 5 1 103.2087 ? s bmse000315 4 6 1 78.8267 ? s bmse000315 4 7 1 78.3124 ? s bmse000315 4 8 1 75.6883 ? s bmse000315 4 9 1 72.1118 ? s bmse000315 4 10 1 63.2196 ? s bmse000315 4 11 1 61.9627 ? s bmse000315 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_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 ? ? 132.4261 ? ? ? 1 1 1 C17 "ambiguity with C19 due to overlap" bmse000315 4 2 1 ? ? 132.3958 ? ? ? 1 1 1 C19 "ambiguity with C17 due to overlap" bmse000315 4 3 1 ? ? 126.0646 ? ? ? 1 1 1 C20 ? bmse000315 4 4 1 ? ? 118.0114 ? ? ? 1 1 1 C16 ? bmse000315 4 5 1 ? ? 103.2087 ? ? ? 1 1 1 C12 ? bmse000315 4 6 1 ? ? 78.8267 ? ? ? 1 1 1 C9 ? bmse000315 4 7 1 ? ? 78.3124 ? ? ? 1 1 1 C10 ? bmse000315 4 8 1 ? ? 75.6883 ? ? ? 1 1 1 C8 ? bmse000315 4 9 1 ? ? 72.1118 ? ? ? 1 1 1 C11 ? bmse000315 4 10 1 ? ? 63.2196 ? ? ? 1 1 1 C13 ? bmse000315 4 11 1 ? ? 61.9627 ? ? ? 1 1 1 C18 ? bmse000315 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000315 _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" ? 6009.61538461538 ? ? bmse000315 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000315 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 ? ? bmse000315 5 3 $software_3 ? ? bmse000315 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000315 5 2 ? ? bmse000315 5 3 ? ? bmse000315 5 4 ? ? bmse000315 5 5 ? ? bmse000315 5 6 ? ? bmse000315 5 7 ? ? bmse000315 5 8 ? ? bmse000315 5 9 ? ? bmse000315 5 10 ? ? bmse000315 5 11 ? ? bmse000315 5 12 ? ? bmse000315 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.4076 ? ? bmse000315 5 1 2 132.4261 ? ? bmse000315 5 2 1 7.3829 ? ? bmse000315 5 2 2 132.3958 ? ? bmse000315 5 3 1 7.2152 ? ? bmse000315 5 3 2 118.0114 ? ? bmse000315 5 4 1 7.1568 ? ? bmse000315 5 4 2 126.0646 ? ? bmse000315 5 5 1 5.122 ? ? bmse000315 5 5 2 103.2087 ? ? bmse000315 5 6 1 4.71 ? ? bmse000315 5 6 2 61.9627 ? ? bmse000315 5 7 1 3.9188 ? ? bmse000315 5 7 2 63.2196 ? ? bmse000315 5 8 1 3.7554 ? ? bmse000315 5 8 2 63.2196 ? ? bmse000315 5 9 1 3.6254 ? ? bmse000315 5 9 2 75.6883 ? ? bmse000315 5 10 1 3.6019 ? ? bmse000315 5 10 2 78.8267 ? ? bmse000315 5 11 1 3.6099 ? ? bmse000315 5 11 2 78.3124 ? ? bmse000315 5 12 1 3.5084 ? ? bmse000315 5 12 2 72.1118 ? ? bmse000315 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_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 ? ? 7.4076 ? ? ? 1 1 1 H33 ? bmse000315 5 1 2 ? ? 132.4261 ? ? ? 1 1 1 C17 "ambiguity with C19" bmse000315 5 2 1 ? ? 7.3829 ? ? ? 1 1 1 H36 ? bmse000315 5 2 2 ? ? 132.3958 ? ? ? 1 1 1 C19 "ambiguity with C17" bmse000315 5 3 1 ? ? 7.2152 ? ? ? 1 1 1 H32 ? bmse000315 5 3 2 ? ? 118.0114 ? ? ? 1 1 1 C16 ? bmse000315 5 4 1 ? ? 7.1568 ? ? ? 1 1 1 H37 ? bmse000315 5 4 2 ? ? 126.0646 ? ? ? 1 1 1 C20 ? bmse000315 5 5 1 ? ? 5.122 ? ? ? 1 1 1 H25 ? bmse000315 5 5 2 ? ? 103.2087 ? ? ? 1 1 1 C12 ? bmse000315 5 6 1 ? ? 4.71 ? ? ? 1 1 1 H34 ? bmse000315 5 6 1 ? ? 4.71 ? ? ? 1 1 1 H35 ? bmse000315 5 6 2 ? ? 61.9627 ? ? ? 1 1 1 C18 ? bmse000315 5 7 1 ? ? 3.9188 ? ? ? 1 1 1 H26 "ambiguity with H27" bmse000315 5 7 2 ? ? 63.2196 ? ? ? 1 1 1 C13 ? bmse000315 5 8 1 ? ? 3.7554 ? ? ? 1 1 1 H27 "ambiguity with H26" bmse000315 5 8 2 ? ? 63.2196 ? ? ? 1 1 1 C13 ? bmse000315 5 9 1 ? ? 3.6254 ? ? ? 1 1 1 H21 ? bmse000315 5 9 2 ? ? 75.6883 ? ? ? 1 1 1 C8 ? bmse000315 5 10 1 ? ? 3.6019 ? ? ? 1 1 1 H22 "quasi-degeneracy of H22 and H23" bmse000315 5 10 2 ? ? 78.8267 ? ? ? 1 1 1 C9 ? bmse000315 5 11 1 ? ? 3.6099 ? ? ? 1 1 1 H23 "quasi-degeneracy of H22 and H23" bmse000315 5 11 2 ? ? 78.3124 ? ? ? 1 1 1 C10 ? bmse000315 5 12 1 ? ? 3.5084 ? ? ? 1 1 1 H24 ? bmse000315 5 12 2 ? ? 72.1118 ? ? ? 1 1 1 C16 ? bmse000315 5 stop_ save_