data_bmse000648 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000648 _Entry.Title rosmarinic_acid _Entry.Version_type update _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-10-23 _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 rosmarinic_acid 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 Francisca Jofre ? ? bmse000648 2 Mark Anderson E. ? bmse000648 3 John Markley L. ? bmse000648 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 bmse000648 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000648 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 18 bmse000648 "1H chemical shifts" 11 bmse000648 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-10-23 2009-10-23 original BMRB "Original spectra from MMC" bmse000648 2 2009-11-30 2009-11-30 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000648 3 2010-01-15 2010-01-15 update Author "updated peak lists with new referencing" bmse000648 4 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000648 5 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000648 6 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000648 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000648 8 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000648 9 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000648 10 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000648 11 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000648 12 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677787 to database loop" bmse000648 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000648 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000648 _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. ? bmse000648 1 2 T. Barrett T. ? ? bmse000648 1 3 D. Benson D. A. ? bmse000648 1 4 S. Bryant S. H. ? bmse000648 1 5 K. Canese K. ? ? bmse000648 1 6 V. Chetvenin V. ? ? bmse000648 1 7 D. Church D. M. ? bmse000648 1 8 M. DiCuccio M. ? ? bmse000648 1 9 R. Edgar R. ? ? bmse000648 1 10 S. Federhen S. ? ? bmse000648 1 11 L. Geer L. Y. ? bmse000648 1 12 W. Helmberg W. ? ? bmse000648 1 13 Y. Kapustin Y. ? ? bmse000648 1 14 D. Kenton D. L. ? bmse000648 1 15 O. Khovayko O. ? ? bmse000648 1 16 D. Lipman D. J. ? bmse000648 1 17 T. Madden T. L. ? bmse000648 1 18 D. Maglott D. R. ? bmse000648 1 19 J. Ostell J. ? ? bmse000648 1 20 K. Pruitt K. D. ? bmse000648 1 21 G. Schuler G. D. ? bmse000648 1 22 L. Schriml L. M. ? bmse000648 1 23 E. Sequeira E. ? ? bmse000648 1 24 S. Sherry S. T. ? bmse000648 1 25 K. Sirotkin K. ? ? bmse000648 1 26 A. Souvorov A. ? ? bmse000648 1 27 G. Starchenko G. ? ? bmse000648 1 28 T. Suzek T. O. ? bmse000648 1 29 R. Tatusov R. ? ? bmse000648 1 30 T. Tatusova T. A. ? bmse000648 1 31 L. Bagner L. ? ? bmse000648 1 32 E. Yaschenko E. ? ? bmse000648 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000648 _Assembly.ID 1 _Assembly.Name 'rosmarinic acid' _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 "rosmarinic acid" 1 $rosmarinic-acid yes native no no ? ? ? bmse000648 1 stop_ save_ save_rosmarinic-acid _Entity.Sf_category entity _Entity.Sf_framecode rosmarinic-acid _Entity.Entry_ID bmse000648 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'rosmarinic acid' _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 bmse000648 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 bmse000648 _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 $rosmarinic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000648 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 bmse000648 _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 $rosmarinic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000648 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000648 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'rosmarinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000648 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/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 'C18 H16 O8' _Chem_comp.Formula_weight 360.31484 _Chem_comp.Formula_mono_iso_wt_nat 360.0845174904 _Chem_comp.Formula_mono_iso_wt_13C 378.1449045708 _Chem_comp.Formula_mono_iso_wt_15N 360.0845174904 _Chem_comp.Formula_mono_iso_wt_13C_15N 378.1449045708 _Chem_comp.Image_file_name standards/rosmarinic_acid/lit/5281792.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/rosmarinic_acid/lit/5281792.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 "(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid" synonym bmse000648 1 "3,4-Dihydroxycinnamic acid (R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester" synonym bmse000648 1 "Rosmarinic acid" synonym bmse000648 1 "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" synonym bmse000648 1 "(R)-rosmarinic acid" synonym bmse000648 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)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid" PUBCHEM_IUPAC_NAME bmse000648 1 "(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000648 1 "(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000648 1 "(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]propanoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000648 1 "(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000648 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=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O bmse000648 1 isomeric C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O bmse000648 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 ? ? ? ? 6.0010 0.2500 bmse000648 1 O2 O ? ? ? ? 4.2690 1.2500 bmse000648 1 O3 O ? ? ? ? 8.5991 4.7500 bmse000648 1 O4 O ? ? ? ? 6.8671 5.7500 bmse000648 1 O5 O ? ? ? ? 5.1350 2.7500 bmse000648 1 O6 O ? ? ? ? 4.2690 0.2500 bmse000648 1 O7 O ? ? ? ? 2.5369 -4.7500 bmse000648 1 O8 O ? ? ? ? 4.2690 -5.7500 bmse000648 1 C9 C ? ? ? ? 6.8671 1.7500 bmse000648 1 C10 C ? ? ? ? 6.0010 1.2500 bmse000648 1 C11 C ? ? ? ? 6.8671 2.7500 bmse000648 1 C12 C ? ? ? ? 7.7331 3.2500 bmse000648 1 C13 C ? ? ? ? 6.0010 3.2500 bmse000648 1 C14 C ? ? ? ? 5.1350 1.7500 bmse000648 1 C15 C ? ? ? ? 7.7331 4.2500 bmse000648 1 C16 C ? ? ? ? 6.0010 4.2500 bmse000648 1 C17 C ? ? ? ? 6.8671 4.7500 bmse000648 1 C18 C ? ? ? ? 5.1350 -0.2500 bmse000648 1 C19 C ? ? ? ? 4.2690 -2.7500 bmse000648 1 C20 C ? ? ? ? 5.1350 -1.2500 bmse000648 1 C21 C ? ? ? ? 4.2690 -1.7500 bmse000648 1 C22 C ? ? ? ? 3.4030 -3.2500 bmse000648 1 C23 C ? ? ? ? 5.1350 -3.2500 bmse000648 1 C24 C ? ? ? ? 3.4030 -4.2500 bmse000648 1 C25 C ? ? ? ? 5.1350 -4.2500 bmse000648 1 C26 C ? ? ? ? 4.2690 -4.7500 bmse000648 1 H27 H ? ? ? ? 7.0791 1.1674 bmse000648 1 H28 H ? ? ? ? 7.4776 1.8577 bmse000648 1 H29 H ? ? ? ? 6.5380 0.9400 bmse000648 1 H30 H ? ? ? ? 8.2700 2.9400 bmse000648 1 H31 H ? ? ? ? 5.4641 2.9400 bmse000648 1 H32 H ? ? ? ? 5.4641 4.5600 bmse000648 1 H33 H ? ? ? ? 5.6719 -1.5600 bmse000648 1 H34 H ? ? ? ? 3.7321 -1.4400 bmse000648 1 H35 H ? ? ? ? 2.8660 -2.9400 bmse000648 1 H36 H ? ? ? ? 5.6719 -2.9400 bmse000648 1 H37 H ? ? ? ? 5.6719 -4.5600 bmse000648 1 H38 H ? ? ? ? 3.7321 1.5600 bmse000648 1 H39 H ? ? ? ? 9.1360 4.4400 bmse000648 1 H40 H ? ? ? ? 6.3301 6.0600 bmse000648 1 H41 H ? ? ? ? 2.0000 -4.4400 bmse000648 1 H42 H ? ? ? ? 4.8059 -6.0600 bmse000648 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 ? bmse000648 1 O2 O2 ? bmse000648 1 O3 O3 ? bmse000648 1 O4 O4 ? bmse000648 1 O5 O5 ? bmse000648 1 O6 O6 ? bmse000648 1 O7 O7 ? bmse000648 1 O8 O8 ? bmse000648 1 C9 C9 ? bmse000648 1 C10 C10 ? bmse000648 1 C11 C11 ? bmse000648 1 C12 C12 ? bmse000648 1 C13 C13 ? bmse000648 1 C14 C14 ? bmse000648 1 C15 C15 ? bmse000648 1 C16 C16 ? bmse000648 1 C17 C17 ? bmse000648 1 C18 C18 ? bmse000648 1 C19 C19 ? bmse000648 1 C20 C20 ? bmse000648 1 C21 C21 ? bmse000648 1 C22 C22 ? bmse000648 1 C23 C23 ? bmse000648 1 C24 C24 ? bmse000648 1 C25 C25 ? bmse000648 1 C26 C26 ? bmse000648 1 H27 H27 ? bmse000648 1 H28 H28 ? bmse000648 1 H29 H29 ? bmse000648 1 H30 H30 ? bmse000648 1 H31 H31 ? bmse000648 1 H32 H32 ? bmse000648 1 H33 H33 ? bmse000648 1 H34 H34 ? bmse000648 1 H35 H35 ? bmse000648 1 H36 H36 ? bmse000648 1 H37 H37 ? bmse000648 1 H38 H38 ? bmse000648 1 H39 H39 ? bmse000648 1 H40 H40 ? bmse000648 1 H41 H41 ? bmse000648 1 H42 H42 ? bmse000648 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 C10 O1 ? bmse000648 1 2 covalent SING O1 C18 ? bmse000648 1 3 covalent SING O2 C14 ? bmse000648 1 4 covalent SING O2 H38 ? bmse000648 1 5 covalent SING O3 C15 ? bmse000648 1 6 covalent SING O3 H39 ? bmse000648 1 7 covalent SING O4 C17 ? bmse000648 1 8 covalent SING O4 H40 ? bmse000648 1 9 covalent DOUB O5 C14 ? bmse000648 1 10 covalent DOUB O6 C18 ? bmse000648 1 11 covalent SING O7 C24 ? bmse000648 1 12 covalent SING O7 H41 ? bmse000648 1 13 covalent SING O8 C26 ? bmse000648 1 14 covalent SING O8 H42 ? bmse000648 1 15 covalent SING C9 C10 ? bmse000648 1 16 covalent SING C9 C11 ? bmse000648 1 17 covalent SING C9 H27 ? bmse000648 1 18 covalent SING C9 H28 ? bmse000648 1 19 covalent SING C10 C14 ? bmse000648 1 20 covalent SING C10 H29 ? bmse000648 1 21 covalent DOUB C11 C12 ? bmse000648 1 22 covalent SING C11 C13 ? bmse000648 1 23 covalent SING C12 C15 ? bmse000648 1 24 covalent SING C12 H30 ? bmse000648 1 25 covalent DOUB C13 C16 ? bmse000648 1 26 covalent SING C13 H31 ? bmse000648 1 27 covalent DOUB C15 C17 ? bmse000648 1 28 covalent SING C16 C17 ? bmse000648 1 29 covalent SING C16 H32 ? bmse000648 1 30 covalent SING C18 C20 ? bmse000648 1 31 covalent SING C19 C21 ? bmse000648 1 32 covalent DOUB C19 C22 ? bmse000648 1 33 covalent SING C19 C23 ? bmse000648 1 34 covalent DOUB C20 C21 ? bmse000648 1 35 covalent SING C20 H33 ? bmse000648 1 36 covalent SING C21 H34 ? bmse000648 1 37 covalent SING C22 C24 ? bmse000648 1 38 covalent SING C22 H35 ? bmse000648 1 39 covalent DOUB C23 C25 ? bmse000648 1 40 covalent SING C23 H36 ? bmse000648 1 41 covalent DOUB C24 C26 ? bmse000648 1 42 covalent SING C25 C26 ? bmse000648 1 43 covalent SING C25 H37 ? bmse000648 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 111677787 sid ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no PubChem 5281792 cid ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no PubChem 12672 sid ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no PubChem 50139366 sid ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no PubChem 24878185 sid ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no "CAS Registry" 20283-92-5 "registry number" ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no Sigma-Aldrich 536954_ALDRICH ? ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no ChEBI CHEBI:50371 ? ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 no KEGG C10489 "compound ID" ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 yes MMCD cq_01188 ? ? "rosmarinic acid" ? "matching entry" ? bmse000648 1 yes MDL MFCD00017740 ? ? "rosmarinic acid" ? "matching entry" ? bmse000648 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 bmse000648 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000648 _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 "rosmarinic acid" "natural abundance" 1 $rosmarinic-acid ? Solute Saturated ? ? 1 ? Sigma "rosmarinic acid" n/a bmse000648 1 2 methanol "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000648 1 3 TMS ? 1 ? ? Reference 10 ? ? mM ? ? ? ? bmse000648 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 bmse000648 _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 bmse000648 1 temperature 298 ? K bmse000648 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000648 _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" ? ? bmse000648 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000648 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000648 _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" ? ? bmse000648 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000648 2 Processing bmse000648 2 "Data analysis" bmse000648 2 "Peak picking" bmse000648 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000648 _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" ? ? bmse000648 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000648 3 "Peak picking" bmse000648 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000648 _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." ? ? bmse000648 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000648 4 "Peak picking" bmse000648 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000648 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000648 _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_400 ? ? bmse000648 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000648 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/rosmarinic_acid/nmr/bmse000648/1H/ "Time-domain (raw spectral data)" ? bmse000648 1 1 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/1H.png "Spectral image" ? bmse000648 1 2 standards/rosmarinic_acid/nmr/bmse000648/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000648 1 2 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000648 1 3 standards/rosmarinic_acid/nmr/bmse000648/13C/ "Time-domain (raw spectral data)" ? bmse000648 1 3 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/13C.png "Spectral image" ? bmse000648 1 4 standards/rosmarinic_acid/nmr/bmse000648/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000648 1 4 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/DEPT_90.png "Spectral image" ? bmse000648 1 5 standards/rosmarinic_acid/nmr/bmse000648/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000648 1 5 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/DEPT_135.png "Spectral image" ? bmse000648 1 6 standards/rosmarinic_acid/nmr/bmse000648/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000648 1 6 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000648 1 7 standards/rosmarinic_acid/nmr/bmse000648/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000648 1 7 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000648 1 8 standards/rosmarinic_acid/nmr/bmse000648/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000648 1 8 standards/rosmarinic_acid/nmr/bmse000648/spectra_png/HH_COSY.png "Spectral image" ? bmse000648 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 bmse000648 _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 ? ? ? bmse000648 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000648 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 bmse000648 _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 bmse000648 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000648 1 3 "1D 13C" 1 $sample_1 bmse000648 1 4 "1D DEPT90" 1 $sample_1 bmse000648 1 5 "1D DEPT135" 1 $sample_1 bmse000648 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000648 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000648 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000648 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 ? ? bmse000648 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 C9 C 13 38.199 ? ? 1 ? ? ? C9 ? bmse000648 1 2 1 1 1 C10 C 13 74.894 ? ? 1 ? ? ? C10 ? bmse000648 1 3 1 1 1 C11 C 13 129.539 ? ? 4 ? ? ? C11 ? bmse000648 1 4 1 1 1 C12 C 13 117.874 ? ? 4 ? ? ? C12 ? bmse000648 1 5 1 1 1 C13 C 13 123.480 ? ? 4 ? ? ? C13 ? bmse000648 1 6 1 1 1 C14 C 13 173.791 ? ? 1 ? ? ? C14 ? bmse000648 1 7 1 1 1 C15 C 13 150.033 ? ? 4 ? ? ? C15 ? bmse000648 1 8 1 1 1 C16 C 13 116.793 ? ? 4 ? ? ? C16 ? bmse000648 1 9 1 1 1 C17 C 13 147.099 ? ? 4 ? ? ? C17 ? bmse000648 1 10 1 1 1 C18 C 13 168.764 ? ? 1 ? ? ? C18 ? bmse000648 1 11 1 1 1 C19 C 13 130.943 ? ? 4 ? ? ? C19 ? bmse000648 1 12 1 1 1 C20 C 13 114.685 ? ? 1 ? ? ? C20 ? bmse000648 1 13 1 1 1 C21 C 13 148.047 ? ? 1 ? ? ? C21 ? bmse000648 1 14 1 1 1 C22 C 13 115.506 ? ? 4 ? ? ? C22 ? bmse000648 1 15 1 1 1 C23 C 13 122.108 ? ? 4 ? ? ? C23 ? bmse000648 1 16 1 1 1 C24 C 13 146.450 ? ? 4 ? ? ? C24 ? bmse000648 1 17 1 1 1 C25 C 13 116.591 ? ? 4 ? ? ? C25 ? bmse000648 1 18 1 1 1 C26 C 13 145.575 ? ? 4 ? ? ? C26 ? bmse000648 1 19 1 1 1 H27 H 1 3.054 ? ? 1 ? ? ? H27 ? bmse000648 1 20 1 1 1 H28 H 1 3.054 ? ? 1 ? ? ? H28 ? bmse000648 1 21 1 1 1 H29 H 1 5.190 ? ? 1 ? ? ? H29 ? bmse000648 1 22 1 1 1 H30 H 1 7.043 ? ? 4 ? ? ? H30 ? bmse000648 1 23 1 1 1 H31 H 1 6.770 ? ? 4 ? ? ? H31 ? bmse000648 1 24 1 1 1 H32 H 1 6.770 ? ? 4 ? ? ? H32 ? bmse000648 1 25 1 1 1 H33 H 1 6.264 ? ? 1 ? ? ? H33 ? bmse000648 1 26 1 1 1 H34 H 1 7.552 ? ? 1 ? ? ? H34 ? bmse000648 1 27 1 1 1 H35 H 1 6.770 ? ? 4 ? ? ? H35 ? bmse000648 1 28 1 1 1 H36 H 1 6.701 ? ? 4 ? ? ? H36 ? bmse000648 1 29 1 1 1 H37 H 1 6.701 ? ? 4 ? ? ? H37 ? bmse000648 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 bmse000648 1 1 11 bmse000648 1 2 4 bmse000648 1 2 14 bmse000648 1 3 5 bmse000648 1 3 15 bmse000648 1 4 7 bmse000648 1 4 9 bmse000648 1 4 16 bmse000648 1 4 18 bmse000648 1 5 8 bmse000648 1 5 17 bmse000648 1 6 22 bmse000648 1 6 27 bmse000648 1 7 23 bmse000648 1 7 28 bmse000648 1 8 24 bmse000648 1 8 29 bmse000648 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 bmse000648 _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" ? 4807.69230769231 ? ? bmse000648 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 ? ? bmse000648 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000648 1 2 ? ? bmse000648 1 3 ? ? bmse000648 1 4 ? ? bmse000648 1 5 ? ? bmse000648 1 6 ? ? bmse000648 1 7 ? ? bmse000648 1 8 ? ? bmse000648 1 9 ? ? bmse000648 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 ? integration bmse000648 1 2 1 ? integration bmse000648 1 3 1 ? integration bmse000648 1 4 2 ? integration bmse000648 1 5 1 ? integration bmse000648 1 6 1 ? integration bmse000648 1 7 1 ? integration bmse000648 1 8 1 ? integration bmse000648 1 9 2 ? integration bmse000648 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 7.553 ? d bmse000648 1 2 1 7.044 ? d bmse000648 1 3 1 6.950 ? dd bmse000648 1 4 1 6.771 ? m bmse000648 1 5 1 6.702 ? d bmse000648 1 6 1 6.614 ? dd bmse000648 1 7 1 6.265 ? d bmse000648 1 8 1 5.191 ? q bmse000648 1 9 1 3.055 ? m bmse000648 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 ? ? 7.553 ? ? ? 1 1 1 H34 ? bmse000648 1 2 1 ? ? 7.044 ? ? ? 1 1 1 H30 ? bmse000648 1 2 1 ? ? 7.044 ? ? ? 1 1 1 H35 ? bmse000648 1 3 1 ? ? 6.950 ? ? ? 1 1 1 H31 ? bmse000648 1 3 1 ? ? 6.950 ? ? ? 1 1 1 H36 ? bmse000648 1 4 1 ? ? 6.771 ? ? ? 1 1 1 H30 ? bmse000648 1 4 1 ? ? 6.771 ? ? ? 1 1 1 H31 ? bmse000648 1 4 1 ? ? 6.771 ? ? ? 1 1 1 H32 ? bmse000648 1 4 1 ? ? 6.771 ? ? ? 1 1 1 H35 ? bmse000648 1 4 1 ? ? 6.771 ? ? ? 1 1 1 H36 ? bmse000648 1 4 1 ? ? 6.771 ? ? ? 1 1 1 H37 ? bmse000648 1 5 1 ? ? 6.702 ? ? ? 1 1 1 H30 ? bmse000648 1 5 1 ? ? 6.702 ? ? ? 1 1 1 H31 ? bmse000648 1 5 1 ? ? 6.702 ? ? ? 1 1 1 H32 ? bmse000648 1 5 1 ? ? 6.702 ? ? ? 1 1 1 H35 ? bmse000648 1 5 1 ? ? 6.702 ? ? ? 1 1 1 H36 ? bmse000648 1 5 1 ? ? 6.702 ? ? ? 1 1 1 H37 ? bmse000648 1 6 1 ? ? 6.614 ? ? ? 1 1 1 H30 ? bmse000648 1 6 1 ? ? 6.614 ? ? ? 1 1 1 H31 ? bmse000648 1 6 1 ? ? 6.614 ? ? ? 1 1 1 H32 ? bmse000648 1 6 1 ? ? 6.614 ? ? ? 1 1 1 H35 ? bmse000648 1 6 1 ? ? 6.614 ? ? ? 1 1 1 H36 ? bmse000648 1 6 1 ? ? 6.614 ? ? ? 1 1 1 H37 ? bmse000648 1 7 1 ? ? 6.265 ? ? ? 1 1 1 H33 ? bmse000648 1 8 1 ? ? 5.191 ? ? ? 1 1 1 H29 ? bmse000648 1 9 1 ? ? 3.055 ? ? ? 1 1 1 H27 ? bmse000648 1 9 1 ? ? 3.055 ? ? ? 1 1 1 H28 ? bmse000648 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 ? ? bmse000648 1 2 ? ? bmse000648 1 3 ? ? bmse000648 1 4 ? ? bmse000648 1 5 ? ? bmse000648 1 6 ? ? bmse000648 1 7 ? ? bmse000648 1 8 ? ? bmse000648 1 9 ? ? bmse000648 1 10 ? ? bmse000648 1 11 ? ? bmse000648 1 12 ? ? bmse000648 1 13 ? ? bmse000648 1 14 ? ? bmse000648 1 15 ? ? bmse000648 1 16 ? ? bmse000648 1 17 ? ? bmse000648 1 18 ? ? bmse000648 1 19 ? ? bmse000648 1 20 ? ? bmse000648 1 21 ? ? bmse000648 1 22 ? ? bmse000648 1 23 ? ? bmse000648 1 24 ? ? bmse000648 1 25 ? ? bmse000648 1 26 ? ? bmse000648 1 27 ? ? bmse000648 1 28 ? ? bmse000648 1 29 ? ? bmse000648 1 30 ? ? bmse000648 1 31 ? ? bmse000648 1 32 ? ? bmse000648 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 70.071 ? Height bmse000648 1 2 74.865 ? Height bmse000648 1 3 86.857 ? Height bmse000648 1 4 101.071 ? Height bmse000648 1 5 43.766 ? Height bmse000648 1 6 44.370 ? Height bmse000648 1 7 55.716 ? Height bmse000648 1 8 55.885 ? Height bmse000648 1 9 89.323 ? Height bmse000648 1 10 76.049 ? Height bmse000648 1 11 91.290 ? Height bmse000648 1 12 100.214 ? Height bmse000648 1 13 64.472 ? Height bmse000648 1 14 99.120 ? Height bmse000648 1 15 58.468 ? Height bmse000648 1 16 60.761 ? Height bmse000648 1 17 41.836 ? Height bmse000648 1 18 41.985 ? Height bmse000648 1 19 85.233 ? Height bmse000648 1 20 81.544 ? Height bmse000648 1 21 33.959 ? Height bmse000648 1 22 41.070 ? Height bmse000648 1 23 45.015 ? Height bmse000648 1 24 38.577 ? Height bmse000648 1 25 21.099 ? Height bmse000648 1 26 24.216 ? Height bmse000648 1 27 46.691 ? Height bmse000648 1 28 45.624 ? Height bmse000648 1 29 44.313 ? Height bmse000648 1 30 44.469 ? Height bmse000648 1 31 24.577 ? Height bmse000648 1 32 22.801 ? Height bmse000648 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 7.573 ? bmse000648 1 2 1 7.533 ? bmse000648 1 3 1 7.047 ? bmse000648 1 4 1 7.042 ? bmse000648 1 5 1 6.964 ? bmse000648 1 6 1 6.960 ? bmse000648 1 7 1 6.944 ? bmse000648 1 8 1 6.939 ? bmse000648 1 9 1 6.789 ? bmse000648 1 10 1 6.769 ? bmse000648 1 11 1 6.756 ? bmse000648 1 12 1 6.751 ? bmse000648 1 13 1 6.711 ? bmse000648 1 14 1 6.691 ? bmse000648 1 15 1 6.627 ? bmse000648 1 16 1 6.622 ? bmse000648 1 17 1 6.607 ? bmse000648 1 18 1 6.602 ? bmse000648 1 19 1 6.287 ? bmse000648 1 20 1 6.248 ? bmse000648 1 21 1 5.205 ? bmse000648 1 22 1 5.195 ? bmse000648 1 23 1 5.185 ? bmse000648 1 24 1 5.174 ? bmse000648 1 25 1 3.123 ? bmse000648 1 26 1 3.112 ? bmse000648 1 27 1 3.087 ? bmse000648 1 28 1 3.077 ? bmse000648 1 29 1 3.038 ? bmse000648 1 30 1 3.017 ? bmse000648 1 31 1 3.001 ? bmse000648 1 32 1 2.981 ? bmse000648 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 bmse000648 _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" ? 24038.4615384615 ? ? bmse000648 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 ? ? bmse000648 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000648 2 2 ? ? bmse000648 2 3 ? ? bmse000648 2 4 ? ? bmse000648 2 5 ? ? bmse000648 2 6 ? ? bmse000648 2 7 ? ? bmse000648 2 8 ? ? bmse000648 2 9 ? ? bmse000648 2 10 ? ? bmse000648 2 11 ? ? bmse000648 2 12 ? ? bmse000648 2 13 ? ? bmse000648 2 14 ? ? bmse000648 2 15 ? ? bmse000648 2 16 ? ? bmse000648 2 17 ? ? bmse000648 2 18 ? ? bmse000648 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 1 173.627 ? s bmse000648 2 2 1 168.600 ? s bmse000648 2 3 1 149.869 ? s bmse000648 2 4 1 147.883 ? s bmse000648 2 5 1 146.935 ? s bmse000648 2 6 1 146.286 ? s bmse000648 2 7 1 145.411 ? s bmse000648 2 8 1 129.375 ? s bmse000648 2 9 1 127.779 ? s bmse000648 2 10 1 123.316 ? s bmse000648 2 11 1 121.944 ? s bmse000648 2 12 1 117.710 ? s bmse000648 2 13 1 116.629 ? s bmse000648 2 14 1 116.427 ? s bmse000648 2 15 1 115.342 ? s bmse000648 2 16 1 114.521 ? s bmse000648 2 17 1 74.730 ? s bmse000648 2 18 1 38.035 ? s bmse000648 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 ? ? 173.627 ? ? ? 1 1 1 C14 ? bmse000648 2 2 1 ? ? 168.600 ? ? ? 1 1 1 C18 ? bmse000648 2 3 1 ? ? 149.869 ? ? ? 1 1 1 C15 ? bmse000648 2 3 1 ? ? 149.869 ? ? ? 1 1 1 C17 ? bmse000648 2 3 1 ? ? 149.869 ? ? ? 1 1 1 C24 ? bmse000648 2 3 1 ? ? 149.869 ? ? ? 1 1 1 C26 ? bmse000648 2 4 1 ? ? 147.883 ? ? ? 1 1 1 C21 ? bmse000648 2 5 1 ? ? 146.935 ? ? ? 1 1 1 C15 ? bmse000648 2 5 1 ? ? 146.935 ? ? ? 1 1 1 C17 ? bmse000648 2 5 1 ? ? 146.935 ? ? ? 1 1 1 C24 ? bmse000648 2 5 1 ? ? 146.935 ? ? ? 1 1 1 C26 ? bmse000648 2 6 1 ? ? 146.286 ? ? ? 1 1 1 C15 ? bmse000648 2 6 1 ? ? 146.286 ? ? ? 1 1 1 C17 ? bmse000648 2 6 1 ? ? 146.286 ? ? ? 1 1 1 C24 ? bmse000648 2 6 1 ? ? 146.286 ? ? ? 1 1 1 C26 ? bmse000648 2 7 1 ? ? 145.411 ? ? ? 1 1 1 C15 ? bmse000648 2 7 1 ? ? 145.411 ? ? ? 1 1 1 C17 ? bmse000648 2 7 1 ? ? 145.411 ? ? ? 1 1 1 C24 ? bmse000648 2 7 1 ? ? 145.411 ? ? ? 1 1 1 C26 ? bmse000648 2 8 1 ? ? 129.375 ? ? ? 1 1 1 C11 ? bmse000648 2 8 1 ? ? 129.375 ? ? ? 1 1 1 C19 ? bmse000648 2 9 1 ? ? 127.779 ? ? ? 1 1 1 C11 ? bmse000648 2 9 1 ? ? 127.779 ? ? ? 1 1 1 C19 ? bmse000648 2 10 1 ? ? 123.316 ? ? ? 1 1 1 C13 ? bmse000648 2 10 1 ? ? 123.316 ? ? ? 1 1 1 C23 ? bmse000648 2 11 1 ? ? 121.944 ? ? ? 1 1 1 C13 ? bmse000648 2 11 1 ? ? 121.944 ? ? ? 1 1 1 C23 ? bmse000648 2 12 1 ? ? 117.710 ? ? ? 1 1 1 C12 ? bmse000648 2 12 1 ? ? 117.710 ? ? ? 1 1 1 C22 ? bmse000648 2 13 1 ? ? 116.629 ? ? ? 1 1 1 C16 ? bmse000648 2 13 1 ? ? 116.629 ? ? ? 1 1 1 C25 ? bmse000648 2 14 1 ? ? 116.427 ? ? ? 1 1 1 C16 ? bmse000648 2 14 1 ? ? 116.427 ? ? ? 1 1 1 C25 ? bmse000648 2 15 1 ? ? 115.342 ? ? ? 1 1 1 C12 ? bmse000648 2 15 1 ? ? 115.342 ? ? ? 1 1 1 C22 ? bmse000648 2 16 1 ? ? 114.521 ? ? ? 1 1 1 C20 ? bmse000648 2 17 1 ? ? 74.730 ? ? ? 1 1 1 C10 ? bmse000648 2 18 1 ? ? 38.035 ? ? ? 1 1 1 C9 ? bmse000648 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 ? ? bmse000648 2 2 ? ? bmse000648 2 3 ? ? bmse000648 2 4 ? ? bmse000648 2 5 ? ? bmse000648 2 6 ? ? bmse000648 2 7 ? ? bmse000648 2 8 ? ? bmse000648 2 9 ? ? bmse000648 2 10 ? ? bmse000648 2 11 ? ? bmse000648 2 12 ? ? bmse000648 2 13 ? ? bmse000648 2 14 ? ? bmse000648 2 15 ? ? bmse000648 2 16 ? ? bmse000648 2 17 ? ? bmse000648 2 18 ? ? bmse000648 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 7.848 ? Height bmse000648 2 2 13.679 ? Height bmse000648 2 3 7.754 ? Height bmse000648 2 4 15.219 ? Height bmse000648 2 5 8.094 ? Height bmse000648 2 6 8.337 ? Height bmse000648 2 7 7.923 ? Height bmse000648 2 8 17.077 ? Height bmse000648 2 9 14.851 ? Height bmse000648 2 10 22.338 ? Height bmse000648 2 11 24.642 ? Height bmse000648 2 12 20.383 ? Height bmse000648 2 13 20.608 ? Height bmse000648 2 14 20.908 ? Height bmse000648 2 15 19.407 ? Height bmse000648 2 16 17.212 ? Height bmse000648 2 17 16.354 ? Height bmse000648 2 18 15.948 ? Height bmse000648 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 1 173.632 ? bmse000648 2 2 1 168.615 ? bmse000648 2 3 1 149.884 ? bmse000648 2 4 1 147.897 ? bmse000648 2 5 1 146.950 ? bmse000648 2 6 1 146.301 ? bmse000648 2 7 1 145.426 ? bmse000648 2 8 1 129.389 ? bmse000648 2 9 1 127.791 ? bmse000648 2 10 1 123.329 ? bmse000648 2 11 1 121.961 ? bmse000648 2 12 1 117.721 ? bmse000648 2 13 1 116.645 ? bmse000648 2 14 1 116.438 ? bmse000648 2 15 1 115.360 ? bmse000648 2 16 1 114.541 ? bmse000648 2 17 1 74.752 ? bmse000648 2 18 1 38.062 ? bmse000648 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 bmse000648 _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" ? 24038.4615384615 ? ? bmse000648 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 ? ? bmse000648 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000648 3 2 ? ? bmse000648 3 3 ? ? bmse000648 3 4 ? ? bmse000648 3 5 ? ? bmse000648 3 6 ? ? bmse000648 3 7 ? ? bmse000648 3 8 ? ? bmse000648 3 9 ? ? bmse000648 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 1 147.885 ? s bmse000648 3 2 1 123.315 ? s bmse000648 3 3 1 121.944 ? s bmse000648 3 4 1 117.709 ? s bmse000648 3 5 1 116.628 ? s bmse000648 3 6 1 116.426 ? s bmse000648 3 7 1 115.342 ? s bmse000648 3 8 1 114.518 ? s bmse000648 3 9 1 74.730 ? s bmse000648 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 ? ? 147.885 ? ? ? 1 1 1 C21 ? bmse000648 3 2 1 ? ? 123.315 ? ? ? 1 1 1 C13 ? bmse000648 3 2 1 ? ? 123.315 ? ? ? 1 1 1 C23 ? bmse000648 3 3 1 ? ? 121.944 ? ? ? 1 1 1 C13 ? bmse000648 3 3 1 ? ? 121.944 ? ? ? 1 1 1 C23 ? bmse000648 3 4 1 ? ? 117.709 ? ? ? 1 1 1 C12 ? bmse000648 3 4 1 ? ? 117.709 ? ? ? 1 1 1 C22 ? bmse000648 3 5 1 ? ? 116.628 ? ? ? 1 1 1 C16 ? bmse000648 3 5 1 ? ? 116.628 ? ? ? 1 1 1 C25 ? bmse000648 3 6 1 ? ? 116.426 ? ? ? 1 1 1 C16 ? bmse000648 3 6 1 ? ? 116.426 ? ? ? 1 1 1 C25 ? bmse000648 3 7 1 ? ? 115.342 ? ? ? 1 1 1 C12 ? bmse000648 3 7 1 ? ? 115.342 ? ? ? 1 1 1 C22 ? bmse000648 3 8 1 ? ? 114.518 ? ? ? 1 1 1 C20 ? bmse000648 3 9 1 ? ? 74.730 ? ? ? 1 1 1 C10 ? bmse000648 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 bmse000648 _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" ? 24038.4615384615 ? ? bmse000648 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 ? ? bmse000648 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000648 4 2 ? ? bmse000648 4 3 ? ? bmse000648 4 4 ? ? bmse000648 4 5 ? ? bmse000648 4 6 ? ? bmse000648 4 7 ? ? bmse000648 4 8 ? ? bmse000648 4 9 ? ? bmse000648 4 10 ? ? bmse000648 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 1 147.887 ? positive ? s bmse000648 4 2 1 123.317 ? positive ? s bmse000648 4 3 1 121.946 ? positive ? s bmse000648 4 4 1 117.711 ? positive ? s bmse000648 4 5 1 116.630 ? positive ? s bmse000648 4 6 1 116.428 ? positive ? s bmse000648 4 7 1 115.344 ? positive ? s bmse000648 4 8 1 114.520 ? positive ? s bmse000648 4 9 1 74.732 ? positive ? s bmse000648 4 10 1 38.035 ? negative ? s bmse000648 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 ? ? 147.887 ? ? ? 1 1 1 C21 ? bmse000648 4 2 1 ? ? 123.317 ? ? ? 1 1 1 C13 ? bmse000648 4 2 1 ? ? 123.317 ? ? ? 1 1 1 C23 ? bmse000648 4 3 1 ? ? 121.946 ? ? ? 1 1 1 C13 ? bmse000648 4 3 1 ? ? 121.946 ? ? ? 1 1 1 C23 ? bmse000648 4 4 1 ? ? 117.711 ? ? ? 1 1 1 C12 ? bmse000648 4 4 1 ? ? 117.711 ? ? ? 1 1 1 C22 ? bmse000648 4 5 1 ? ? 116.630 ? ? ? 1 1 1 C16 ? bmse000648 4 5 1 ? ? 116.630 ? ? ? 1 1 1 C25 ? bmse000648 4 6 1 ? ? 116.428 ? ? ? 1 1 1 C16 ? bmse000648 4 6 1 ? ? 116.428 ? ? ? 1 1 1 C25 ? bmse000648 4 7 1 ? ? 115.344 ? ? ? 1 1 1 C12 ? bmse000648 4 7 1 ? ? 115.344 ? ? ? 1 1 1 C22 ? bmse000648 4 8 1 ? ? 114.520 ? ? ? 1 1 1 C20 ? bmse000648 4 9 1 ? ? 74.732 ? ? ? 1 1 1 C10 ? bmse000648 4 10 1 ? ? 38.035 ? ? ? 1 1 1 C9 ? bmse000648 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 bmse000648 _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" ? 4807.69230769231 ? ? bmse000648 5 2 C 13 "Full C" ? 17961.383026493 ? ? bmse000648 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 ? ? bmse000648 5 3 $software_3 ? ? bmse000648 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000648 5 2 ? ? bmse000648 5 3 ? ? bmse000648 5 4 ? ? bmse000648 5 5 ? ? bmse000648 5 6 ? ? bmse000648 5 7 ? ? bmse000648 5 8 ? ? bmse000648 5 9 ? ? bmse000648 5 10 ? ? bmse000648 5 11 ? ? bmse000648 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 7.553 ? ? bmse000648 5 1 2 147.834 ? ? bmse000648 5 2 1 6.950 ? ? bmse000648 5 2 2 123.408 ? ? bmse000648 5 3 1 6.614 ? ? bmse000648 5 3 2 121.997 ? ? bmse000648 5 4 1 6.753 ? ? bmse000648 5 4 2 117.722 ? ? bmse000648 5 5 1 6.778 ? ? bmse000648 5 5 2 116.635 ? ? bmse000648 5 6 1 6.701 ? ? bmse000648 5 6 2 116.454 ? ? bmse000648 5 7 1 7.043 ? ? bmse000648 5 7 2 115.414 ? ? bmse000648 5 8 1 6.267 ? ? bmse000648 5 8 2 114.507 ? ? bmse000648 5 9 1 5.190 ? ? bmse000648 5 9 2 74.662 ? ? bmse000648 5 10 1 3.015 ? ? bmse000648 5 10 2 38.049 ? ? bmse000648 5 11 1 3.082 ? ? bmse000648 5 11 2 37.994 ? ? bmse000648 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 ? ? 7.553 ? ? ? 1 1 1 H34 ? bmse000648 5 1 2 ? ? 147.834 ? ? ? 1 1 1 C21 "Long range coupling with peak(s) to c 20" bmse000648 5 2 1 ? ? 6.950 ? ? ? 1 1 1 H31 ? bmse000648 5 2 1 ? ? 6.950 ? ? ? 1 1 1 H36 ? bmse000648 5 2 2 ? ? 123.408 ? ? ? 1 1 1 C13 ? bmse000648 5 2 2 ? ? 123.408 ? ? ? 1 1 1 C23 ? bmse000648 5 3 1 ? ? 6.614 ? ? ? 1 1 1 H31 ? bmse000648 5 3 1 ? ? 6.614 ? ? ? 1 1 1 H36 ? bmse000648 5 3 2 ? ? 121.997 ? ? ? 1 1 1 C13 ? bmse000648 5 3 2 ? ? 121.997 ? ? ? 1 1 1 C23 ? bmse000648 5 4 1 ? ? 6.753 ? ? ? 1 1 1 H30 ? bmse000648 5 4 1 ? ? 6.753 ? ? ? 1 1 1 H35 ? bmse000648 5 4 2 ? ? 117.722 ? ? ? 1 1 1 C12 ? bmse000648 5 4 2 ? ? 117.722 ? ? ? 1 1 1 C22 ? bmse000648 5 5 1 ? ? 6.778 ? ? ? 1 1 1 H32 ? bmse000648 5 5 1 ? ? 6.778 ? ? ? 1 1 1 H37 ? bmse000648 5 5 2 ? ? 116.635 ? ? ? 1 1 1 C16 "Long range coupling with peak(s) to c 23, 13" bmse000648 5 5 2 ? ? 116.635 ? ? ? 1 1 1 C25 "Long range coupling with peak(s) to c 23, 13" bmse000648 5 6 1 ? ? 6.701 ? ? ? 1 1 1 H32 ? bmse000648 5 6 1 ? ? 6.701 ? ? ? 1 1 1 H37 ? bmse000648 5 6 2 ? ? 116.454 ? ? ? 1 1 1 C16 ? bmse000648 5 6 2 ? ? 116.454 ? ? ? 1 1 1 C25 ? bmse000648 5 7 1 ? ? 7.043 ? ? ? 1 1 1 H30 ? bmse000648 5 7 1 ? ? 7.043 ? ? ? 1 1 1 H35 ? bmse000648 5 7 2 ? ? 115.414 ? ? ? 1 1 1 C12 ? bmse000648 5 7 2 ? ? 115.414 ? ? ? 1 1 1 C22 ? bmse000648 5 8 1 ? ? 6.267 ? ? ? 1 1 1 H33 ? bmse000648 5 8 2 ? ? 114.507 ? ? ? 1 1 1 C20 ? bmse000648 5 9 1 ? ? 5.190 ? ? ? 1 1 1 H29 ? bmse000648 5 9 2 ? ? 74.662 ? ? ? 1 1 1 C10 ? bmse000648 5 10 1 ? ? 3.015 ? ? ? 1 1 1 H27 ? bmse000648 5 10 1 ? ? 3.015 ? ? ? 1 1 1 H28 ? bmse000648 5 10 2 ? ? 38.049 ? ? ? 1 1 1 C9 ? bmse000648 5 11 1 ? ? 3.082 ? ? ? 1 1 1 H27 ? bmse000648 5 11 1 ? ? 3.082 ? ? ? 1 1 1 H28 ? bmse000648 5 11 2 ? ? 37.994 ? ? ? 1 1 1 C9 ? bmse000648 5 stop_ save_