data_bmse001143 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001143 _Entry.Title ; Rutin trihydrate ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001143 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001143 2 Lawrence Clos L. J. II bmse001143 3 Christopher Stancic C. . . bmse001143 4 Mark Anderson M. E. . bmse001143 5 John Markley J. L. . bmse001143 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001143 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001143 spectral_peak_list 5 bmse001143 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse001143 '1H chemical shifts' 20 bmse001143 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001143 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001143 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001143 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001143 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001143 1 2 Tanya Barrett T. . bmse001143 1 3 Dennis Benson D. A. bmse001143 1 4 Stephen Bryant S. H. bmse001143 1 5 Kathi Canese K. . bmse001143 1 6 Vyacheslav Chetvenin V. . bmse001143 1 7 Deanna Church D. M. bmse001143 1 8 Michael DiCuccio M. . bmse001143 1 9 Ron Edgar R. . bmse001143 1 10 Scott Federhen S. . bmse001143 1 11 Lewis Geer L. Y. bmse001143 1 13 Yuri Kapustin Y. . bmse001143 1 14 Oleg Khovayko O. . bmse001143 1 15 David Landsman D. . bmse001143 1 16 David Lipman D. J. bmse001143 1 17 Thomas Madden T. L. bmse001143 1 18 Donna Maglott D. R. bmse001143 1 19 James Ostell J. . bmse001143 1 20 Vadim Miller V. . bmse001143 1 21 Kim Pruitt K. D. bmse001143 1 22 Gregory Schuler G. D. bmse001143 1 23 Edwin Sequeira E. . bmse001143 1 24 Steven Sherry S. T. bmse001143 1 25 Karl Sirotkin K. . bmse001143 1 26 Alexandre Souvorov A. . bmse001143 1 27 Grigory Starchenko G. . bmse001143 1 28 Roman Tatusov R. L. bmse001143 1 29 Tatiana Tatusova T. A. bmse001143 1 30 Lukas Wagner L. . bmse001143 1 31 Eugene Yaschenko E. . bmse001143 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001143 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001143 2 2 M Jofre M. F. . bmse001143 2 3 James Ellinger J. J. . bmse001143 2 4 William Westler W. M. . bmse001143 2 5 John Markley J. L. . bmse001143 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001143 _Assembly.ID 1 _Assembly.Name 'Rutin trihydrate' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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.Entry_ID _Entity_assembly.Assembly_ID 1 'Rutin trihydrate' 1 $entity_1 yes native no no bmse001143 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001143 O42 O bmse001143 1 2 1 1 1 1 BMET001143 O39 O bmse001143 1 3 1 1 1 1 BMET001143 O40 O bmse001143 1 4 1 1 1 1 BMET001143 O33 O bmse001143 1 5 1 1 1 1 BMET001143 O36 O bmse001143 1 6 1 1 1 1 BMET001143 O43 O bmse001143 1 7 1 1 1 1 BMET001143 O38 O bmse001143 1 8 1 1 1 1 BMET001143 O37 O bmse001143 1 9 1 1 1 1 BMET001143 O35 O bmse001143 1 10 1 1 1 1 BMET001143 O32 O bmse001143 1 11 1 1 1 1 BMET001143 O41 O bmse001143 1 12 1 1 1 1 BMET001143 O34 O bmse001143 1 13 1 1 1 1 BMET001143 O31 O bmse001143 1 14 1 1 1 1 BMET001143 O28 O bmse001143 1 15 1 1 1 1 BMET001143 O30 O bmse001143 1 16 1 1 1 1 BMET001143 O29 O bmse001143 1 17 1 1 1 1 BMET001143 O74 O bmse001143 1 18 1 1 1 1 BMET001143 O77 O bmse001143 1 19 1 1 1 1 BMET001143 O80 O bmse001143 1 20 1 1 1 1 BMET001143 C15 C bmse001143 1 21 1 1 1 1 BMET001143 C18 C bmse001143 1 22 1 1 1 1 BMET001143 C21 C bmse001143 1 23 1 1 1 1 BMET001143 C23 C bmse001143 1 24 1 1 1 1 BMET001143 C22 C bmse001143 1 25 1 1 1 1 BMET001143 C26 C bmse001143 1 26 1 1 1 1 BMET001143 C20 C bmse001143 1 27 1 1 1 1 BMET001143 C17 C bmse001143 1 28 1 1 1 1 BMET001143 C27 C bmse001143 1 29 1 1 1 1 BMET001143 C7 C bmse001143 1 30 1 1 1 1 BMET001143 C8 C bmse001143 1 31 1 1 1 1 BMET001143 C1 C bmse001143 1 32 1 1 1 1 BMET001143 C25 C bmse001143 1 33 1 1 1 1 BMET001143 C24 C bmse001143 1 34 1 1 1 1 BMET001143 C19 C bmse001143 1 35 1 1 1 1 BMET001143 C16 C bmse001143 1 36 1 1 1 1 BMET001143 C9 C bmse001143 1 37 1 1 1 1 BMET001143 C14 C bmse001143 1 38 1 1 1 1 BMET001143 C13 C bmse001143 1 39 1 1 1 1 BMET001143 C6 C bmse001143 1 40 1 1 1 1 BMET001143 C4 C bmse001143 1 41 1 1 1 1 BMET001143 C2 C bmse001143 1 42 1 1 1 1 BMET001143 C5 C bmse001143 1 43 1 1 1 1 BMET001143 C10 C bmse001143 1 44 1 1 1 1 BMET001143 C12 C bmse001143 1 45 1 1 1 1 BMET001143 C3 C bmse001143 1 46 1 1 1 1 BMET001143 C11 C bmse001143 1 47 1 1 1 1 BMET001143 H69 H bmse001143 1 48 1 1 1 1 BMET001143 H71 H bmse001143 1 49 1 1 1 1 BMET001143 H73 H bmse001143 1 50 1 1 1 1 BMET001143 H72 H bmse001143 1 51 1 1 1 1 BMET001143 H70 H bmse001143 1 52 1 1 1 1 BMET001143 H68 H bmse001143 1 53 1 1 1 1 BMET001143 H67 H bmse001143 1 54 1 1 1 1 BMET001143 H64 H bmse001143 1 55 1 1 1 1 BMET001143 H66 H bmse001143 1 56 1 1 1 1 BMET001143 H65 H bmse001143 1 57 1 1 1 1 BMET001143 H75 H bmse001143 1 58 1 1 1 1 BMET001143 H76 H bmse001143 1 59 1 1 1 1 BMET001143 H78 H bmse001143 1 60 1 1 1 1 BMET001143 H79 H bmse001143 1 61 1 1 1 1 BMET001143 H81 H bmse001143 1 62 1 1 1 1 BMET001143 H82 H bmse001143 1 63 1 1 1 1 BMET001143 H55 H bmse001143 1 64 1 1 1 1 BMET001143 H57 H bmse001143 1 65 1 1 1 1 BMET001143 H59 H bmse001143 1 66 1 1 1 1 BMET001143 H61 H bmse001143 1 67 1 1 1 1 BMET001143 H60 H bmse001143 1 68 1 1 1 1 BMET001143 H62 H bmse001143 1 69 1 1 1 1 BMET001143 H58 H bmse001143 1 70 1 1 1 1 BMET001143 H56 H bmse001143 1 71 1 1 1 1 BMET001143 H63 H bmse001143 1 72 1 1 1 1 BMET001143 H52 H bmse001143 1 73 1 1 1 1 BMET001143 H53 H bmse001143 1 74 1 1 1 1 BMET001143 H54 H bmse001143 1 75 1 1 1 1 BMET001143 H45 H bmse001143 1 76 1 1 1 1 BMET001143 H44 H bmse001143 1 77 1 1 1 1 BMET001143 H46 H bmse001143 1 78 1 1 1 1 BMET001143 H51 H bmse001143 1 79 1 1 1 1 BMET001143 H49 H bmse001143 1 80 1 1 1 1 BMET001143 H47 H bmse001143 1 81 1 1 1 1 BMET001143 H50 H bmse001143 1 82 1 1 1 1 BMET001143 H48 H bmse001143 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001143 _Entity.ID 1 _Entity.Name 'Rutin trihydrate' _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.Nonpolymer_comp_ID BMET001143 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 664.563339999999 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001143 $chem_comp_1 bmse001143 1 stop_ save_ #################### # Natural source # #################### 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 bmse001143 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001143 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse001143 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001143 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001143 _Chem_comp.ID BMET001143 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Rutin trihydrate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001143 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 46 _Chem_comp.InChI_code InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C27H36O19 _Chem_comp.Formula_weight 664.563339999999 _Chem_comp.Formula_mono_iso_wt_nat 664.185078932001 _Chem_comp.Formula_mono_iso_wt_13C 691.275659558001 _Chem_comp.Formula_mono_iso_wt_15N 664.185078932001 _Chem_comp.Formula_mono_iso_wt_13C_15N 691.275659558001 _Chem_comp.Image_file_name bmse001143.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001143.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Rutin trihydrate' name bmse001143 BMET001143 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001143 BMET001143 CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O.O.O.O SMILES_CANONICAL RDKit 2015.09.2 bmse001143 BMET001143 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O.O.O SMILES_ISOMERIC RDKit 2015.09.2 bmse001143 BMET001143 ; C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O ; SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001143 BMET001143 ; InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1 ; INCHI OpenBabel 2.3.2 bmse001143 BMET001143 ; InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1 ; INCHI PUBCHEM_IUPAC na bmse001143 BMET001143 ; InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1 ; INCHI RDKit 2015.09.2 bmse001143 BMET001143 NLLBWFFSGHKUSY-JPRRWYCFSA-N INCHI_KEY OpenBabel 2.3.2 bmse001143 BMET001143 NLLBWFFSGHKUSY-JPRRWYCFSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001143 BMET001143 NLLBWFFSGHKUSY-JPRRWYCFSA-N INCHI_KEY RDKit 2015.09.2 bmse001143 BMET001143 O1C(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1c(-c2cc(O)c(O)cc2)oc2c(c1=O)c(O)cc(O)c2.O.O.O SMILES RDKit 2015.09.2 bmse001143 BMET001143 ; Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O.O.O ; SMILES OpenBabel 2.3.2 bmse001143 BMET001143 ; Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O.O.O ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001143 BMET001143 InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1 INCHI ALATIS 1.0 bmse001143 BMET001143 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one;trihydrate ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001143 BMET001143 ; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone;trihydrate ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001143 BMET001143 ; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one trihydrate ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001143 BMET001143 ; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate ; PUBCHEM_IUPAC_NAME na na bmse001143 BMET001143 ; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one trihydrate ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001143 BMET001143 ; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one;trihydrate ; PUBCHEM_IUPAC_CAS_NAME na na bmse001143 BMET001143 ; 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one;trihydrate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001143 BMET001143 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O42 O N 0 no 4.001 5.81 1 bmse001143 BMET001143 O39 O N 0 no 4.8671 3.31 2 bmse001143 BMET001143 O40 O N 0 no 6.5991 3.31 3 bmse001143 BMET001143 O33 O N 0 no 3.135 3.31 4 bmse001143 BMET001143 O36 O N 0 no 1.403 4.31 5 bmse001143 BMET001143 O43 O N 0 no 3.135 7.31 6 bmse001143 BMET001143 O38 O N 0 no 1.403 6.31 7 bmse001143 BMET001143 O37 O N 0 no 4.8671 1.31 8 bmse001143 BMET001143 O35 O N 0 no 6.5991 0.31 9 bmse001143 BMET001143 O32 O N 0 no 8.3312 1.31 10 bmse001143 BMET001143 O41 O N 0 yes 4.8671 9.31 11 bmse001143 BMET001143 O34 O N 0 no 4.8671 6.31 12 bmse001143 BMET001143 O31 O N 0 no 6.6155 6.2754 13 bmse001143 BMET001143 O28 O N 0 no 8.3972 9.3342 14 bmse001143 BMET001143 O30 O N 0 no 2.269 11.81 15 bmse001143 BMET001143 O29 O N 0 no 0.5369 10.81 16 bmse001143 BMET001143 O74 O N 0 no 11.4811 3.2978 17 bmse001143 BMET001143 O77 O N 0 no 11.4811 5.8089 18 bmse001143 BMET001143 O80 O N 0 no 11.4811 8.32 19 bmse001143 BMET001143 C15 C R 0 no 4.001 4.81 20 bmse001143 BMET001143 C18 C S 0 no 3.135 4.31 21 bmse001143 BMET001143 C21 C S 0 no 2.269 4.81 22 bmse001143 BMET001143 C23 C R 0 no 2.269 5.81 23 bmse001143 BMET001143 C22 C R 0 no 5.7331 1.81 24 bmse001143 BMET001143 C26 C R 0 no 5.7331 2.81 25 bmse001143 BMET001143 C20 C R 0 no 6.5991 1.31 26 bmse001143 BMET001143 C17 C R 0 no 7.4651 1.81 27 bmse001143 BMET001143 C27 C S 0 no 3.135 6.31 28 bmse001143 BMET001143 C7 C N 0 no 4.8671 4.31 29 bmse001143 BMET001143 C8 C S 0 no 7.4651 2.81 30 bmse001143 BMET001143 C1 C N 0 no 8.3312 3.31 31 bmse001143 BMET001143 C25 C N 0 yes 4.001 7.81 32 bmse001143 BMET001143 C24 C N 0 yes 4.001 8.81 33 bmse001143 BMET001143 C19 C N 0 yes 4.8671 7.31 34 bmse001143 BMET001143 C16 C N 0 yes 5.7331 7.81 35 bmse001143 BMET001143 C9 C N 0 yes 3.135 9.31 36 bmse001143 BMET001143 C14 C N 0 yes 5.7331 8.81 37 bmse001143 BMET001143 C13 C N 0 yes 6.627 7.2753 38 bmse001143 BMET001143 C6 C N 0 yes 6.627 9.3447 39 bmse001143 BMET001143 C4 C N 0 yes 3.135 10.31 40 bmse001143 BMET001143 C2 C N 0 yes 2.269 8.81 41 bmse001143 BMET001143 C5 C N 0 yes 7.5331 7.7892 42 bmse001143 BMET001143 C10 C N 0 yes 7.5331 8.8308 43 bmse001143 BMET001143 C12 C N 0 yes 2.269 10.81 44 bmse001143 BMET001143 C3 C N 0 yes 1.403 9.31 45 bmse001143 BMET001143 C11 C N 0 yes 1.403 10.31 46 bmse001143 BMET001143 H69 H N 0 no 4.538 5.12 47 bmse001143 BMET001143 H71 H N 0 no 3.672 4.0 48 bmse001143 BMET001143 H73 H N 0 no 2.269 4.19 49 bmse001143 BMET001143 H72 H N 0 no 2.269 6.43 50 bmse001143 BMET001143 H70 H N 0 no 5.7331 1.19 51 bmse001143 BMET001143 H68 H N 0 no 5.7331 3.43 52 bmse001143 BMET001143 H67 H N 0 no 6.0622 1.0 53 bmse001143 BMET001143 H64 H N 0 no 8.0021 2.12 54 bmse001143 BMET001143 H66 H N 0 no 2.5981 6.62 55 bmse001143 BMET001143 H65 H N 0 no 5.4776 4.2023 56 bmse001143 BMET001143 H75 H N 0 no 5.0791 4.8926 57 bmse001143 BMET001143 H76 H N 0 no 7.4651 3.43 58 bmse001143 BMET001143 H78 H N 0 no 8.6412 2.7731 59 bmse001143 BMET001143 H79 H N 0 no 8.8681 3.62 60 bmse001143 BMET001143 H81 H N 0 no 8.0212 3.8469 61 bmse001143 BMET001143 H82 H N 0 no 2.5981 3.0 62 bmse001143 BMET001143 H55 H N 0 no 1.403 3.69 63 bmse001143 BMET001143 H57 H N 0 no 0.866 6.0 64 bmse001143 BMET001143 H59 H N 0 no 4.8671 0.69 65 bmse001143 BMET001143 H61 H N 0 no 7.136 0.0 66 bmse001143 BMET001143 H60 H N 0 no 8.8681 1.62 67 bmse001143 BMET001143 H62 H N 0 no 6.6199 9.9646 68 bmse001143 BMET001143 H58 H N 0 no 3.672 10.62 69 bmse001143 BMET001143 H56 H N 0 no 2.269 8.19 70 bmse001143 BMET001143 H63 H N 0 no 8.0688 7.4771 71 bmse001143 BMET001143 H52 H N 0 no 0.866 9.0 72 bmse001143 BMET001143 H53 H N 0 no 7.1488 5.9592 73 bmse001143 BMET001143 H54 H N 0 no 8.9353 9.0262 74 bmse001143 BMET001143 H45 H N 0 no 2.8059 12.12 75 bmse001143 BMET001143 H44 H N 0 no 0.0 10.5 76 bmse001143 BMET001143 H46 H N 0 no 12.018 8.63 77 bmse001143 BMET001143 H51 H N 0 no 10.9442 8.63 78 bmse001143 BMET001143 H49 H N 0 no 12.018 6.1189 79 bmse001143 BMET001143 H47 H N 0 no 10.9442 6.1189 80 bmse001143 BMET001143 H50 H N 0 no 12.018 3.6078 81 bmse001143 BMET001143 H48 H N 0 no 10.9442 3.6078 82 bmse001143 BMET001143 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O42 C15 no N 1 bmse001143 BMET001143 2 covalent SING O42 C27 no N 2 bmse001143 BMET001143 3 covalent SING C26 O39 no N 3 bmse001143 BMET001143 4 covalent SING O39 C7 no N 4 bmse001143 BMET001143 5 covalent SING O40 C26 no N 5 bmse001143 BMET001143 6 covalent SING O40 C8 no N 6 bmse001143 BMET001143 7 covalent SING C18 O33 no N 7 bmse001143 BMET001143 8 covalent SING O33 H82 no N 8 bmse001143 BMET001143 9 covalent SING C21 O36 no N 9 bmse001143 BMET001143 10 covalent SING O36 H55 no N 10 bmse001143 BMET001143 11 covalent SING C27 O43 no N 11 bmse001143 BMET001143 12 covalent SING O43 C25 no N 12 bmse001143 BMET001143 13 covalent SING C23 O38 no N 13 bmse001143 BMET001143 14 covalent SING O38 H57 no N 14 bmse001143 BMET001143 15 covalent SING C22 O37 no N 15 bmse001143 BMET001143 16 covalent SING O37 H59 no N 16 bmse001143 BMET001143 17 covalent SING C20 O35 no N 17 bmse001143 BMET001143 18 covalent SING O35 H61 no N 18 bmse001143 BMET001143 19 covalent SING C17 O32 no N 19 bmse001143 BMET001143 20 covalent SING O32 H60 no N 20 bmse001143 BMET001143 21 covalent AROM O41 C24 yes N 21 bmse001143 BMET001143 22 covalent AROM O41 C14 yes N 22 bmse001143 BMET001143 23 carbonyl DOUB O34 C19 no N 23 bmse001143 BMET001143 24 covalent SING O31 C13 no N 24 bmse001143 BMET001143 25 covalent SING O31 H53 no N 25 bmse001143 BMET001143 26 covalent SING O28 C10 no N 26 bmse001143 BMET001143 27 covalent SING O28 H54 no N 27 bmse001143 BMET001143 28 covalent SING O30 C12 no N 28 bmse001143 BMET001143 29 covalent SING O30 H45 no N 29 bmse001143 BMET001143 30 covalent SING O29 C11 no N 30 bmse001143 BMET001143 31 covalent SING O29 H44 no N 31 bmse001143 BMET001143 32 covalent SING O74 H50 no N 32 bmse001143 BMET001143 33 covalent SING O74 H48 no N 33 bmse001143 BMET001143 34 covalent SING O77 H49 no N 34 bmse001143 BMET001143 35 covalent SING O77 H47 no N 35 bmse001143 BMET001143 36 covalent SING O80 H46 no N 36 bmse001143 BMET001143 37 covalent SING O80 H51 no N 37 bmse001143 BMET001143 38 covalent SING C15 C18 no N 38 bmse001143 BMET001143 39 covalent SING C15 C7 no N 39 bmse001143 BMET001143 40 covalent SING C15 H69 no N 40 bmse001143 BMET001143 41 covalent SING C18 C21 no N 41 bmse001143 BMET001143 42 covalent SING C18 H71 no N 42 bmse001143 BMET001143 43 covalent SING C21 C23 no N 43 bmse001143 BMET001143 44 covalent SING C21 H73 no N 44 bmse001143 BMET001143 45 covalent SING C23 C27 no N 45 bmse001143 BMET001143 46 covalent SING C23 H72 no N 46 bmse001143 BMET001143 47 covalent SING C22 C26 no N 47 bmse001143 BMET001143 48 covalent SING C22 C20 no N 48 bmse001143 BMET001143 49 covalent SING C22 H70 no N 49 bmse001143 BMET001143 50 covalent SING C26 H68 no N 50 bmse001143 BMET001143 51 covalent SING C20 C17 no N 51 bmse001143 BMET001143 52 covalent SING C20 H67 no N 52 bmse001143 BMET001143 53 covalent SING C17 C8 no N 53 bmse001143 BMET001143 54 covalent SING C17 H64 no N 54 bmse001143 BMET001143 55 covalent SING C27 H66 no N 55 bmse001143 BMET001143 56 covalent SING C7 H65 no N 56 bmse001143 BMET001143 57 covalent SING C7 H75 no N 57 bmse001143 BMET001143 58 covalent SING C8 C1 no N 58 bmse001143 BMET001143 59 covalent SING C8 H76 no N 59 bmse001143 BMET001143 60 covalent SING C1 H78 no N 60 bmse001143 BMET001143 61 covalent SING C1 H79 no N 61 bmse001143 BMET001143 62 covalent SING C1 H81 no N 62 bmse001143 BMET001143 63 covalent AROM C25 C24 yes N 63 bmse001143 BMET001143 64 covalent AROM C25 C19 yes N 64 bmse001143 BMET001143 65 covalent SING C24 C9 no N 65 bmse001143 BMET001143 66 covalent AROM C19 C16 yes N 66 bmse001143 BMET001143 67 covalent AROM C16 C14 yes N 67 bmse001143 BMET001143 68 covalent AROM C16 C13 yes N 68 bmse001143 BMET001143 69 covalent AROM C9 C4 yes N 69 bmse001143 BMET001143 70 covalent AROM C9 C2 yes N 70 bmse001143 BMET001143 71 covalent AROM C14 C6 yes N 71 bmse001143 BMET001143 72 covalent AROM C13 C5 yes N 72 bmse001143 BMET001143 73 covalent AROM C6 C10 yes N 73 bmse001143 BMET001143 74 covalent SING C6 H62 no N 74 bmse001143 BMET001143 75 covalent AROM C4 C12 yes N 75 bmse001143 BMET001143 76 covalent SING C4 H58 no N 76 bmse001143 BMET001143 77 covalent AROM C2 C3 yes N 77 bmse001143 BMET001143 78 covalent SING C2 H56 no N 78 bmse001143 BMET001143 79 covalent AROM C5 C10 yes N 79 bmse001143 BMET001143 80 covalent SING C5 H63 no N 80 bmse001143 BMET001143 81 covalent AROM C12 C11 yes N 81 bmse001143 BMET001143 82 covalent AROM C3 C11 yes N 82 bmse001143 BMET001143 83 covalent SING C3 H52 no N 83 bmse001143 BMET001143 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_03156 . bmse001143 BMET001143 yes PubChem 16218542 cid bmse001143 BMET001143 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001143 BMET001143 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001143 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Rutin trihydrate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Rutin trihydrate' '78095 Fluka' bmse001143 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001143 1 3 TMS . . . . . reference 0.05 % . . . bmse001143 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001143 _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 pressure 1 . atm bmse001143 1 temperature 298 0.1 K bmse001143 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001143 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001143 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001143 1 'data analysis' bmse001143 1 'peak picking' bmse001143 1 processing bmse001143 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001143 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001143 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001143 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001143 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001143 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001143 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001143 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001143 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001143 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001143 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001143 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001143 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001143 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001143 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001143 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001143 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001143 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001143 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001143 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001143 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001143 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001143 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001143 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001143 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001143 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001143 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001143 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001143 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001143 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001143 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001143 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001143 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001143 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001143 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001143 _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_ref_set01 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 bmse001143 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001143 1 3 '1D 13C' 1 $sample_1 bmse001143 1 4 '1D DEPT90' 1 $sample_1 bmse001143 1 5 '1D DEPT135' 1 $sample_1 bmse001143 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001143 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001143 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001143 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001143 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001143 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 20 1 1 1 BMET001143 C15 C 13 69.6981 4 bmse001143 1 2 21 1 1 1 BMET001143 C18 C 13 73.8096 4 bmse001143 1 3 22 1 1 1 BMET001143 C21 C 13 75.5556 4 bmse001143 1 4 23 1 1 1 BMET001143 C23 C 13 76.1188 4 bmse001143 1 5 24 1 1 1 BMET001143 C22 C 13 68.0085 4 bmse001143 1 6 25 1 1 1 BMET001143 C26 C 13 70.0924 4 bmse001143 1 7 26 1 1 1 BMET001143 C20 C 13 70.3458 4 bmse001143 1 8 27 1 1 1 BMET001143 C17 C 13 71.6131 4 bmse001143 1 9 28 1 1 1 BMET001143 C27 C 13 100.9332 4 bmse001143 1 10 29 1 1 1 BMET001143 C7 C 13 66.8591 1 bmse001143 1 11 30 1 1 1 BMET001143 C8 C 13 100.4944 4 bmse001143 1 12 31 1 1 1 BMET001143 C1 C 13 17.581 1 bmse001143 1 13 32 1 1 1 BMET001143 C25 C 13 133.1496 1 bmse001143 1 14 33 1 1 1 BMET001143 C24 C 13 156.4884 1 bmse001143 1 15 34 1 1 1 BMET001143 C19 C 13 177.2354 1 bmse001143 1 16 35 1 1 1 BMET001143 C16 C 13 103.8324 1 bmse001143 1 17 36 1 1 1 BMET001143 C9 C 13 121.0315 1 bmse001143 1 18 37 1 1 1 BMET001143 C14 C 13 156.2838 1 bmse001143 1 19 38 1 1 1 BMET001143 C13 C 13 161.088 4 bmse001143 1 20 39 1 1 1 BMET001143 C6 C 13 93.3697 4 bmse001143 1 21 40 1 1 1 BMET001143 C4 C 13 116.0067 4 bmse001143 1 22 41 1 1 1 BMET001143 C2 C 13 121.2318 4 bmse001143 1 23 42 1 1 1 BMET001143 C5 C 13 98.4035 4 bmse001143 1 24 43 1 1 1 BMET001143 C10 C 13 163.9265 4 bmse001143 1 25 44 1 1 1 BMET001143 C12 C 13 144.6157 4 bmse001143 1 26 45 1 1 1 BMET001143 C3 C 13 115.0645 1 bmse001143 1 27 46 1 1 1 BMET001143 C11 C 13 148.2804 4 bmse001143 1 28 47 1 1 1 BMET001143 H69 H 1 3.0634 4 bmse001143 1 29 48 1 1 1 BMET001143 H71 H 1 3.2268 4 bmse001143 1 30 49 1 1 1 BMET001143 H73 H 1 3.2312 4 bmse001143 1 31 50 1 1 1 BMET001143 H72 H 1 3.2621 4 bmse001143 1 32 51 1 1 1 BMET001143 H70 H 1 3.0855 4 bmse001143 1 33 52 1 1 1 BMET001143 H68 H 1 3.2775 4 bmse001143 1 34 53 1 1 1 BMET001143 H67 H 1 3.2886 4 bmse001143 1 35 54 1 1 1 BMET001143 H64 H 1 3.3967 4 bmse001143 1 36 55 1 1 1 BMET001143 H66 H 1 5.3568 4 bmse001143 1 37 56 1 1 1 BMET001143 H65 H 1 3.293 4 bmse001143 1 38 57 1 1 1 BMET001143 H75 H 1 3.7145 4 bmse001143 1 39 58 1 1 1 BMET001143 H76 H 1 4.3875 4 bmse001143 1 40 59 1 1 1 BMET001143 H78 H 1 0.9974 1 bmse001143 1 41 60 1 1 1 BMET001143 H79 H 1 0.9974 1 bmse001143 1 42 61 1 1 1 BMET001143 H81 H 1 0.9974 1 bmse001143 1 43 68 1 1 1 BMET001143 H62 H 1 6.2016 4 bmse001143 1 44 69 1 1 1 BMET001143 H58 H 1 7.5379 4 bmse001143 1 45 70 1 1 1 BMET001143 H56 H 1 7.5492 4 bmse001143 1 46 71 1 1 1 BMET001143 H63 H 1 6.3924 4 bmse001143 1 47 72 1 1 1 BMET001143 H52 H 1 6.8483 1 bmse001143 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 1 bmse001143 1 1 2 bmse001143 1 1 3 bmse001143 1 1 4 bmse001143 1 1 9 bmse001143 1 2 5 bmse001143 1 2 6 bmse001143 1 2 7 bmse001143 1 2 8 bmse001143 1 2 11 bmse001143 1 3 19 bmse001143 1 3 24 bmse001143 1 4 20 bmse001143 1 4 23 bmse001143 1 5 21 bmse001143 1 5 22 bmse001143 1 6 25 bmse001143 1 6 27 bmse001143 1 7 28 bmse001143 1 7 29 bmse001143 1 7 30 bmse001143 1 7 31 bmse001143 1 7 36 bmse001143 1 8 32 bmse001143 1 8 33 bmse001143 1 8 34 bmse001143 1 8 35 bmse001143 1 8 39 bmse001143 1 9 37 bmse001143 1 9 38 bmse001143 1 9 43 bmse001143 1 9 46 bmse001143 1 10 44 bmse001143 1 10 45 bmse001143 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001143 _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 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001143 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001143 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001143 1 2 bmse001143 1 3 bmse001143 1 4 bmse001143 1 5 bmse001143 1 6 bmse001143 1 7 bmse001143 1 8 bmse001143 1 9 bmse001143 1 10 bmse001143 1 11 bmse001143 1 12 bmse001143 1 13 bmse001143 1 14 bmse001143 1 15 bmse001143 1 16 bmse001143 1 17 bmse001143 1 18 bmse001143 1 19 bmse001143 1 20 bmse001143 1 21 bmse001143 1 22 bmse001143 1 23 bmse001143 1 24 bmse001143 1 25 bmse001143 1 26 bmse001143 1 27 bmse001143 1 28 bmse001143 1 29 bmse001143 1 30 bmse001143 1 31 bmse001143 1 32 bmse001143 1 33 bmse001143 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.06 'relative height' bmse001143 1 2 1.61 'relative height' bmse001143 1 3 1.26 'relative height' bmse001143 1 4 1.53 'relative height' bmse001143 1 5 1.95 'relative height' bmse001143 1 6 7.76 'relative height' bmse001143 1 7 2.64 'relative height' bmse001143 1 8 2.62 'relative height' bmse001143 1 9 3.64 'relative height' bmse001143 1 10 3.76 'relative height' bmse001143 1 11 3.73 'relative height' bmse001143 1 12 3.55 'relative height' bmse001143 1 13 1.84 'relative height' bmse001143 1 14 1.87 'relative height' bmse001143 1 15 1.42 'relative height' bmse001143 1 16 1.12 'relative height' bmse001143 1 17 1.45 'relative height' bmse001143 1 18 1.42 'relative height' bmse001143 1 19 0.90 'relative height' bmse001143 1 20 1.03 'relative height' bmse001143 1 21 3.72 'relative height' bmse001143 1 22 1.38 'relative height' bmse001143 1 23 1.66 'relative height' bmse001143 1 24 20.00 'relative height' bmse001143 1 25 2.01 'relative height' bmse001143 1 26 2.70 'relative height' bmse001143 1 27 1.71 'relative height' bmse001143 1 28 2.14 'relative height' bmse001143 1 29 1.56 'relative height' bmse001143 1 30 1.24 'relative height' bmse001143 1 31 7.32 'relative height' bmse001143 1 32 7.36 'relative height' bmse001143 1 33 2.90 'relative height' bmse001143 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 12.6114 bmse001143 1 2 1 10.8555 bmse001143 1 3 1 9.6995 bmse001143 1 4 1 9.2081 bmse001143 1 5 1 7.5549 bmse001143 1 6 1 7.5386 bmse001143 1 7 1 6.8552 bmse001143 1 8 1 6.8390 bmse001143 1 9 1 6.3947 bmse001143 1 10 1 6.3906 bmse001143 1 11 1 6.2033 bmse001143 1 12 1 6.1993 bmse001143 1 13 1 5.3594 bmse001143 1 14 1 5.3447 bmse001143 1 15 1 5.3166 bmse001143 1 16 1 5.1392 bmse001143 1 17 1 5.1070 bmse001143 1 18 1 5.0954 bmse001143 1 19 1 4.5552 bmse001143 1 20 1 4.4231 bmse001143 1 21 1 4.3844 bmse001143 1 22 1 3.7214 bmse001143 1 23 1 3.7007 bmse001143 1 24 1 3.3947 bmse001143 1 25 1 3.2904 bmse001143 1 26 1 3.2748 bmse001143 1 27 1 3.2472 bmse001143 1 28 1 3.2274 bmse001143 1 29 1 3.0714 bmse001143 1 30 1 2.5095 bmse001143 1 31 1 1.0027 bmse001143 1 32 1 0.9903 bmse001143 1 33 1 0.0001 bmse001143 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001143 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001143 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001143 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001143 3 2 bmse001143 3 3 bmse001143 3 4 bmse001143 3 5 bmse001143 3 6 bmse001143 3 7 bmse001143 3 8 bmse001143 3 9 bmse001143 3 10 bmse001143 3 11 bmse001143 3 12 bmse001143 3 13 bmse001143 3 14 bmse001143 3 15 bmse001143 3 16 bmse001143 3 17 bmse001143 3 18 bmse001143 3 19 bmse001143 3 20 bmse001143 3 21 bmse001143 3 22 bmse001143 3 23 bmse001143 3 24 bmse001143 3 25 bmse001143 3 26 bmse001143 3 27 bmse001143 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.44 'relative height' bmse001143 3 2 0.42 'relative height' bmse001143 3 3 0.46 'relative height' bmse001143 3 4 0.41 'relative height' bmse001143 3 5 0.43 'relative height' bmse001143 3 6 0.52 'relative height' bmse001143 3 7 0.56 'relative height' bmse001143 3 8 0.52 'relative height' bmse001143 3 9 0.40 'relative height' bmse001143 3 10 0.47 'relative height' bmse001143 3 11 0.45 'relative height' bmse001143 3 12 0.46 'relative height' bmse001143 3 13 0.40 'relative height' bmse001143 3 14 0.40 'relative height' bmse001143 3 15 0.57 'relative height' bmse001143 3 16 0.32 'relative height' bmse001143 3 17 0.35 'relative height' bmse001143 3 18 0.42 'relative height' bmse001143 3 19 0.39 'relative height' bmse001143 3 20 0.41 'relative height' bmse001143 3 21 0.57 'relative height' bmse001143 3 22 0.58 'relative height' bmse001143 3 23 0.61 'relative height' bmse001143 3 24 0.41 'relative height' bmse001143 3 25 0.54 'relative height' bmse001143 3 26 0.27 'relative height' bmse001143 3 27 0.96 'relative height' bmse001143 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 177.2354 bmse001143 3 2 1 163.9265 bmse001143 3 3 1 161.0880 bmse001143 3 4 1 156.4884 bmse001143 3 5 1 156.2838 bmse001143 3 6 1 148.2804 bmse001143 3 7 1 144.6157 bmse001143 3 8 1 133.1496 bmse001143 3 9 1 121.4589 bmse001143 3 10 1 121.0315 bmse001143 3 11 1 116.1256 bmse001143 3 12 1 115.0900 bmse001143 3 13 1 103.8324 bmse001143 3 14 1 101.0241 bmse001143 3 15 1 100.6247 bmse001143 3 16 1 98.5405 bmse001143 3 17 1 93.4552 bmse001143 3 18 1 76.2826 bmse001143 3 19 1 75.7600 bmse001143 3 20 1 73.9268 bmse001143 3 21 1 71.6851 bmse001143 3 22 1 70.4045 bmse001143 3 23 1 70.2379 bmse001143 3 24 1 69.8491 bmse001143 3 25 1 68.1242 bmse001143 3 26 1 66.8632 bmse001143 3 27 1 17.6243 bmse001143 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 34 177.2354 1 15 1 1 1 BMET001143 C19 bmse001143 3 10 1 36 121.0315 1 17 1 1 1 BMET001143 C9 bmse001143 3 12 1 45 115.0900 1 26 1 1 1 BMET001143 C3 bmse001143 3 13 1 35 103.8324 1 16 1 1 1 BMET001143 C16 bmse001143 3 26 1 29 66.8632 1 10 1 1 1 BMET001143 C7 bmse001143 3 27 1 31 17.6243 1 12 1 1 1 BMET001143 C1 bmse001143 3 4 1 33 156.4884 1 14 1 1 1 BMET001143 C24 bmse001143 3 5 1 37 156.2838 1 18 1 1 1 BMET001143 C14 bmse001143 3 8 1 32 133.1496 1 13 1 1 1 BMET001143 C25 bmse001143 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001143 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001143 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001143 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001143 4 2 bmse001143 4 3 bmse001143 4 4 bmse001143 4 5 bmse001143 4 6 bmse001143 4 7 bmse001143 4 8 bmse001143 4 9 bmse001143 4 10 bmse001143 4 11 bmse001143 4 12 bmse001143 4 13 bmse001143 4 14 bmse001143 4 15 bmse001143 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.73 'relative height' bmse001143 4 2 12.04 'relative height' bmse001143 4 3 11.59 'relative height' bmse001143 4 4 10.91 'relative height' bmse001143 4 5 13.64 'relative height' bmse001143 4 6 9.57 'relative height' bmse001143 4 7 10.08 'relative height' bmse001143 4 8 10.28 'relative height' bmse001143 4 9 10.85 'relative height' bmse001143 4 10 10.83 'relative height' bmse001143 4 11 13.38 'relative height' bmse001143 4 12 13.84 'relative height' bmse001143 4 13 15.00 'relative height' bmse001143 4 14 10.66 'relative height' bmse001143 4 15 12.84 'relative height' bmse001143 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.4304 bmse001143 4 2 1 116.0968 bmse001143 4 3 1 115.0618 bmse001143 4 4 1 100.9955 bmse001143 4 5 1 100.5960 bmse001143 4 6 1 98.5123 bmse001143 4 7 1 93.4267 bmse001143 4 8 1 76.2540 bmse001143 4 9 1 75.7308 bmse001143 4 10 1 73.8992 bmse001143 4 11 1 71.6557 bmse001143 4 12 1 70.3754 bmse001143 4 13 1 70.2092 bmse001143 4 14 1 69.8197 bmse001143 4 15 1 68.0963 bmse001143 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001143 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001143 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001143 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001143 5 2 bmse001143 5 3 bmse001143 5 4 bmse001143 5 5 bmse001143 5 6 bmse001143 5 7 bmse001143 5 8 bmse001143 5 9 bmse001143 5 10 bmse001143 5 11 bmse001143 5 12 bmse001143 5 13 bmse001143 5 14 bmse001143 5 15 bmse001143 5 16 bmse001143 5 17 bmse001143 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 9.69 'relative height' bmse001143 5 2 10.97 'relative height' bmse001143 5 3 10.64 'relative height' bmse001143 5 4 10.28 'relative height' bmse001143 5 5 12.84 'relative height' bmse001143 5 6 8.51 'relative height' bmse001143 5 7 9.29 'relative height' bmse001143 5 8 9.57 'relative height' bmse001143 5 9 9.97 'relative height' bmse001143 5 10 10.20 'relative height' bmse001143 5 11 12.35 'relative height' bmse001143 5 12 12.80 'relative height' bmse001143 5 13 14.14 'relative height' bmse001143 5 14 10.12 'relative height' bmse001143 5 15 11.81 'relative height' bmse001143 5 16 -8.55 'relative height' bmse001143 5 17 15.00 'relative height' bmse001143 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.4541 bmse001143 5 2 1 116.1206 bmse001143 5 3 1 115.0855 bmse001143 5 4 1 101.0193 bmse001143 5 5 1 100.6198 bmse001143 5 6 1 98.5361 bmse001143 5 7 1 93.4507 bmse001143 5 8 1 76.2779 bmse001143 5 9 1 75.7547 bmse001143 5 10 1 73.9233 bmse001143 5 11 1 71.6798 bmse001143 5 12 1 70.3996 bmse001143 5 13 1 70.2332 bmse001143 5 14 1 69.8437 bmse001143 5 15 1 68.1204 bmse001143 5 16 1 66.8591 bmse001143 5 17 1 17.6211 bmse001143 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001143 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001143 6 2 H 1 'Full H' 12.99 ppm bmse001143 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001143 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001143 6 2 bmse001143 6 3 bmse001143 6 4 bmse001143 6 5 bmse001143 6 6 bmse001143 6 7 bmse001143 6 8 bmse001143 6 9 bmse001143 6 10 bmse001143 6 11 bmse001143 6 12 bmse001143 6 13 bmse001143 6 14 bmse001143 6 15 bmse001143 6 16 bmse001143 6 17 bmse001143 6 18 bmse001143 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 87889.69 'absolute height' bmse001143 6 2 129575.78 'absolute height' bmse001143 6 3 100906.40 'absolute height' bmse001143 6 4 102996.80 'absolute height' bmse001143 6 5 130748.22 'absolute height' bmse001143 6 6 128105.38 'absolute height' bmse001143 6 7 114715.44 'absolute height' bmse001143 6 8 94809.44 'absolute height' bmse001143 6 9 72492.22 'absolute height' bmse001143 6 10 82674.68 'absolute height' bmse001143 6 11 83256.15 'absolute height' bmse001143 6 12 69870.42 'absolute height' bmse001143 6 13 91440.74 'absolute height' bmse001143 6 14 131820.64 'absolute height' bmse001143 6 15 67413.40 'absolute height' bmse001143 6 16 70927.15 'absolute height' bmse001143 6 17 87239.98 'absolute height' bmse001143 6 18 251261.02 'absolute height' bmse001143 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.2318 bmse001143 6 1 2 7.5492 bmse001143 6 2 1 116.0067 bmse001143 6 2 2 7.5379 bmse001143 6 3 1 115.0645 bmse001143 6 3 2 6.8483 bmse001143 6 4 1 100.9332 bmse001143 6 4 2 5.3568 bmse001143 6 5 1 100.4944 bmse001143 6 5 2 4.3875 bmse001143 6 6 1 98.4035 bmse001143 6 6 2 6.2016 bmse001143 6 7 1 93.3697 bmse001143 6 7 2 6.3924 bmse001143 6 8 1 76.1188 bmse001143 6 8 2 3.2268 bmse001143 6 9 1 75.5556 bmse001143 6 9 2 3.2621 bmse001143 6 10 1 73.8096 bmse001143 6 10 2 3.2312 bmse001143 6 11 1 71.6131 bmse001143 6 11 2 3.0855 bmse001143 6 12 1 69.6981 bmse001143 6 12 2 3.0634 bmse001143 6 13 1 70.3458 bmse001143 6 13 2 3.2886 bmse001143 6 14 1 70.0924 bmse001143 6 14 2 3.3967 bmse001143 6 15 1 68.0085 bmse001143 6 15 2 3.2775 bmse001143 6 16 1 66.6849 bmse001143 6 16 2 3.2930 bmse001143 6 17 1 66.7413 bmse001143 6 17 2 3.7145 bmse001143 6 18 1 17.5810 bmse001143 6 18 2 0.9974 bmse001143 6 stop_ save_