data_bmse000853 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000853 _Entry.Title protoveratrine _Entry.Version_type update _Entry.Submission_date 2011-11-02 _Entry.Accession_date 2011-11-02 _Entry.Last_release_date 2011-12-16 _Entry.Original_release_date 2011-11-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000853 _Entry.BMRB_internal_directory_name protoveratrine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000853 2 Mark Anderson E. bmse000853 3 John Markley L. bmse000853 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000853 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000853 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-11-02 2011-11-02 original BMRB 'Original spectra from MMC' bmse000853 2 . . 2011-12-14 2011-12-14 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000853 3 . . 2011-12-16 2011-12-16 update BMRB 'Standardized solvent' bmse000853 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000853 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000853 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000853 _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 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 D. Wheeler D. L. bmse000853 1 2 T. Barrett T. ? bmse000853 1 3 D. Benson D. A. bmse000853 1 4 S. Bryant S. H. bmse000853 1 5 K. Canese K. ? bmse000853 1 6 V. Chetvenin V. ? bmse000853 1 7 D. Church D. M. bmse000853 1 8 M. DiCuccio M. ? bmse000853 1 9 R. Edgar R. ? bmse000853 1 10 S. Federhen S. ? bmse000853 1 11 L. Geer L. Y. bmse000853 1 12 W. Helmberg W. ? bmse000853 1 13 Y. Kapustin Y. ? bmse000853 1 14 D. Kenton D. L. bmse000853 1 15 O. Khovayko O. ? bmse000853 1 16 D. Lipman D. J. bmse000853 1 17 T. Madden T. L. bmse000853 1 18 D. Maglott D. R. bmse000853 1 19 J. Ostell J. ? bmse000853 1 20 K. Pruitt K. D. bmse000853 1 21 G. Schuler G. D. bmse000853 1 22 L. Schriml L. M. bmse000853 1 23 E. Sequeira E. ? bmse000853 1 24 S. Sherry S. T. bmse000853 1 25 K. Sirotkin K. ? bmse000853 1 26 A. Souvorov A. ? bmse000853 1 27 G. Starchenko G. ? bmse000853 1 28 T. Suzek T. O. bmse000853 1 29 R. Tatusov R. ? bmse000853 1 30 T. Tatusova T. A. bmse000853 1 31 L. Bagner L. ? bmse000853 1 32 E. Yaschenko E. ? bmse000853 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000853 _Assembly.ID 1 _Assembly.Name Protoveratrine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 Protoveratrine 1 $Protoveratrine yes native no no bmse000853 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Protoveratrine _Entity.Sf_category entity _Entity.Sf_framecode Protoveratrine _Entity.Entry_ID bmse000853 _Entity.ID 1 _Entity.Name Protoveratrine _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 bmse000853 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 bmse000853 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Protoveratrine 'not applicable' bmse000853 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 bmse000853 _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 $Protoveratrine 'chemical synthesis' bmse000853 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 bmse000853 _Chem_comp.ID 1 _Chem_comp.Name Protoveratrine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000853 _Chem_comp.InChI_code InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C41 H63 N O14' _Chem_comp.Formula_weight 793.93722 _Chem_comp.Formula_mono_iso_wt_nat 793.4248557369 _Chem_comp.Formula_mono_iso_wt_13C 834.5624040867 _Chem_comp.Formula_mono_iso_wt_15N 794.4218906301 _Chem_comp.Formula_mono_iso_wt_13C_15N 835.5594389799 _Chem_comp.Image_file_name bmse000853.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000853.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 'Protoveratrine A' synonym bmse000853 1 Protoveratrin synonym bmse000853 1 Protoveratrine synonym bmse000853 1 Protalba synonym bmse000853 1 Puroverine synonym bmse000853 1 'Protofecaterine A' synonym bmse000853 1 ; Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)- (9CI) ; synonym bmse000853 1 ; (3beta(S),4alpha,6alpha,7alpha,15alpha(R),16beta)-4,9-Epoxycevane-3,4,6,7,14,15,16,20-octol 6,7-diacetate 3-(2-hydroxy-2-methylbutyrate) 15-(2-methylbutyrate) ; synonym bmse000853 1 ; Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha-16-beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) ; synonym bmse000853 1 ; Cevane-3beta,4beta,6alpha,7alpha,14,15alpha,16beta,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) (8CI) ; synonym bmse000853 1 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 ; InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 ; INCHI na na bmse000853 1 InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1 INCHI ALATIS 3.003 bmse000853 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O ; bmse000853 1 Isomeric ; CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O ; bmse000853 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 O56 O 4.8406 0.1661 1 bmse000853 1 O50 O 5.9059 2.3951 2 bmse000853 1 O53 O 4.2041 1.9477 3 bmse000853 1 O51 O 3.1745 -1.2922 4 bmse000853 1 O52 O 3.3982 0.6252 5 bmse000853 1 O55 O 5.9059 3.3951 6 bmse000853 1 O54 O 4.0300 -3.0928 7 bmse000853 1 O45 O 7.6379 4.3951 8 bmse000853 1 O49 O 9.8878 4.3016 9 bmse000853 1 O44 O 5.2371 3.3380 10 bmse000853 1 O43 O 3.5844 2.3473 11 bmse000853 1 O46 O 6.7719 4.8951 12 bmse000853 1 O47 O 5.4361 -4.1042 13 bmse000853 1 O48 O 3.2732 -5.6280 14 bmse000853 1 N42 N 10.3039 1.8743 15 bmse000853 1 C39 C 6.4400 0.3203 16 bmse000853 1 C36 C 5.8451 -0.5272 17 bmse000853 1 C32 C 6.0349 1.2281 18 bmse000853 1 C40 C 6.7719 1.8951 19 bmse000853 1 C24 C 7.6379 1.3951 20 bmse000853 1 C31 C 4.8144 -0.4278 21 bmse000853 1 C16 C 7.4287 0.4233 22 bmse000853 1 C41 C 4.1745 -1.2961 23 bmse000853 1 C30 C 5.0068 1.3513 24 bmse000853 1 C23 C 8.5039 1.8951 25 bmse000853 1 C29 C 4.3924 0.5177 26 bmse000853 1 C15 C 6.3073 -1.5018 27 bmse000853 1 C33 C 6.7719 2.8951 28 bmse000853 1 C27 C 8.5039 2.8951 29 bmse000853 1 C26 C 4.6140 -2.2810 30 bmse000853 1 C28 C 7.6379 3.3951 31 bmse000853 1 C7 C 6.8405 -0.6232 32 bmse000853 1 C14 C 5.6876 -2.3845 33 bmse000853 1 C38 C 9.3979 3.4298 34 bmse000853 1 C18 C 9.3979 1.3605 35 bmse000853 1 C25 C 10.3039 2.9160 36 bmse000853 1 C9 C 8.8879 4.2900 37 bmse000853 1 C13 C 11.2351 3.4729 38 bmse000853 1 C17 C 11.2351 1.3174 39 bmse000853 1 C19 C 12.1789 1.8526 40 bmse000853 1 C12 C 12.1789 2.9376 41 bmse000853 1 C22 C 4.3192 2.9410 42 bmse000853 1 C21 C 2.9942 1.5400 43 bmse000853 1 C34 C 5.9059 4.3951 44 bmse000853 1 C35 C 4.4411 -4.0044 45 bmse000853 1 C3 C 13.0430 1.3493 46 bmse000853 1 C20 C 5.0398 4.8951 47 bmse000853 1 C6 C 3.5166 3.5374 48 bmse000853 1 C5 C 2.0000 1.6475 49 bmse000853 1 C37 C 3.8571 -4.8162 50 bmse000853 1 C10 C 5.0398 5.8951 51 bmse000853 1 C4 C 4.1738 4.3951 52 bmse000853 1 C11 C 4.6689 -5.4001 53 bmse000853 1 C8 C 3.0454 -4.2322 54 bmse000853 1 C1 C 4.1738 6.3951 55 bmse000853 1 C2 C 4.5691 -6.3951 56 bmse000853 1 H113 H 5.4439 1.8390 57 bmse000853 1 H105 H 8.3249 0.8946 58 bmse000853 1 H112 H 3.9683 -0.3462 59 bmse000853 1 H96 H 7.4278 -0.1967 60 bmse000853 1 H97 H 8.0452 0.3573 61 bmse000853 1 H111 H 5.2362 1.9272 62 bmse000853 1 H104 H 8.4974 1.0452 63 bmse000853 1 H110 H 4.0274 0.0165 64 bmse000853 1 H94 H 6.7463 -1.9395 65 bmse000853 1 H95 H 6.8137 -1.1441 66 bmse000853 1 H114 H 6.7719 3.5151 67 bmse000853 1 H108 H 8.4974 3.7451 68 bmse000853 1 H107 H 4.8700 -2.8457 69 bmse000853 1 H109 H 8.1748 3.7051 70 bmse000853 1 H76 H 6.7809 -1.2404 71 bmse000853 1 H77 H 7.4576 -0.6828 72 bmse000853 1 H75 H 6.9000 -0.0061 73 bmse000853 1 H92 H 5.5234 -2.9824 74 bmse000853 1 H93 H 6.2485 -2.6487 75 bmse000853 1 H100 H 8.9933 0.8907 76 bmse000853 1 H101 H 9.7915 0.8815 77 bmse000853 1 H118 H 5.2859 2.3952 78 bmse000853 1 H106 H 10.2941 3.7659 79 bmse000853 1 H119 H 2.8624 -1.8279 80 bmse000853 1 H81 H 9.4212 4.6062 81 bmse000853 1 H83 H 8.5717 4.8233 82 bmse000853 1 H82 H 8.3546 3.9738 83 bmse000853 1 H90 H 11.6287 3.9519 84 bmse000853 1 H91 H 10.8305 3.9427 85 bmse000853 1 H98 H 10.8305 0.8476 86 bmse000853 1 H99 H 11.6287 0.8384 87 bmse000853 1 H115 H 8.1748 4.7051 88 bmse000853 1 H117 H 9.5716 4.8349 89 bmse000853 1 H102 H 12.1753 1.2327 90 bmse000853 1 H88 H 12.7897 2.8316 91 bmse000853 1 H89 H 12.3879 3.5213 92 bmse000853 1 H65 H 12.7309 0.8136 93 bmse000853 1 H64 H 13.5787 1.0372 94 bmse000853 1 H63 H 13.3550 1.8850 95 bmse000853 1 H103 H 4.5029 5.2051 96 bmse000853 1 H73 H 3.8863 4.0351 97 bmse000853 1 H74 H 3.0189 3.9072 98 bmse000853 1 H72 H 3.1468 3.0398 99 bmse000853 1 H69 H 2.0666 2.2639 100 bmse000853 1 H70 H 1.3836 1.7142 101 bmse000853 1 H71 H 1.9334 1.0311 102 bmse000853 1 H84 H 5.6504 5.7875 103 bmse000853 1 H85 H 5.2519 6.4778 104 bmse000853 1 H66 H 3.8638 4.9321 105 bmse000853 1 H67 H 3.6369 4.0851 106 bmse000853 1 H68 H 4.4838 3.8582 107 bmse000853 1 H86 H 5.2657 -5.5682 108 bmse000853 1 H87 H 4.9381 -4.8416 109 bmse000853 1 H78 H 3.4074 -3.7289 110 bmse000853 1 H79 H 2.5420 -3.8702 111 bmse000853 1 H80 H 2.6833 -4.7355 112 bmse000853 1 H116 H 3.5280 -6.1932 113 bmse000853 1 H57 H 4.4838 6.9321 114 bmse000853 1 H58 H 3.6369 6.7051 115 bmse000853 1 H59 H 3.8638 5.8582 116 bmse000853 1 H60 H 3.9522 -6.3332 117 bmse000853 1 H61 H 4.5072 -7.0120 118 bmse000853 1 H62 H 5.1860 -6.4570 119 bmse000853 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O56 O1 BMRB bmse000853 1 O50 O2 BMRB bmse000853 1 O53 O3 BMRB bmse000853 1 O51 O4 BMRB bmse000853 1 O52 O5 BMRB bmse000853 1 O55 O6 BMRB bmse000853 1 O54 O7 BMRB bmse000853 1 O45 O8 BMRB bmse000853 1 O49 O9 BMRB bmse000853 1 O44 O10 BMRB bmse000853 1 O43 O11 BMRB bmse000853 1 O46 O12 BMRB bmse000853 1 O47 O13 BMRB bmse000853 1 O48 O14 BMRB bmse000853 1 N42 N15 BMRB bmse000853 1 C39 C16 BMRB bmse000853 1 C36 C17 BMRB bmse000853 1 C32 C18 BMRB bmse000853 1 C40 C19 BMRB bmse000853 1 C24 C20 BMRB bmse000853 1 C31 C21 BMRB bmse000853 1 C16 C22 BMRB bmse000853 1 C41 C23 BMRB bmse000853 1 C30 C24 BMRB bmse000853 1 C23 C25 BMRB bmse000853 1 C29 C26 BMRB bmse000853 1 C15 C27 BMRB bmse000853 1 C33 C28 BMRB bmse000853 1 C27 C29 BMRB bmse000853 1 C26 C30 BMRB bmse000853 1 C28 C31 BMRB bmse000853 1 C7 C32 BMRB bmse000853 1 C14 C33 BMRB bmse000853 1 C38 C34 BMRB bmse000853 1 C18 C35 BMRB bmse000853 1 C25 C36 BMRB bmse000853 1 C9 C37 BMRB bmse000853 1 C13 C38 BMRB bmse000853 1 C17 C39 BMRB bmse000853 1 C19 C40 BMRB bmse000853 1 C12 C41 BMRB bmse000853 1 C22 C42 BMRB bmse000853 1 C21 C43 BMRB bmse000853 1 C34 C44 BMRB bmse000853 1 C35 C45 BMRB bmse000853 1 C3 C46 BMRB bmse000853 1 C20 C47 BMRB bmse000853 1 C6 C48 BMRB bmse000853 1 C5 C49 BMRB bmse000853 1 C37 C50 BMRB bmse000853 1 C10 C51 BMRB bmse000853 1 C4 C52 BMRB bmse000853 1 C11 C53 BMRB bmse000853 1 C8 C54 BMRB bmse000853 1 C1 C55 BMRB bmse000853 1 C2 C56 BMRB bmse000853 1 H113 H57 BMRB bmse000853 1 H105 H58 BMRB bmse000853 1 H112 H59 BMRB bmse000853 1 H96 H60 BMRB bmse000853 1 H97 H61 BMRB bmse000853 1 H111 H62 BMRB bmse000853 1 H104 H63 BMRB bmse000853 1 H110 H64 BMRB bmse000853 1 H94 H65 BMRB bmse000853 1 H95 H66 BMRB bmse000853 1 H114 H67 BMRB bmse000853 1 H108 H68 BMRB bmse000853 1 H107 H69 BMRB bmse000853 1 H109 H70 BMRB bmse000853 1 H76 H71 BMRB bmse000853 1 H77 H72 BMRB bmse000853 1 H75 H73 BMRB bmse000853 1 H92 H74 BMRB bmse000853 1 H93 H75 BMRB bmse000853 1 H100 H76 BMRB bmse000853 1 H101 H77 BMRB bmse000853 1 H118 H78 BMRB bmse000853 1 H106 H79 BMRB bmse000853 1 H119 H80 BMRB bmse000853 1 H81 H81 BMRB bmse000853 1 H83 H82 BMRB bmse000853 1 H82 H83 BMRB bmse000853 1 H90 H84 BMRB bmse000853 1 H91 H85 BMRB bmse000853 1 H98 H86 BMRB bmse000853 1 H99 H87 BMRB bmse000853 1 H115 H88 BMRB bmse000853 1 H117 H89 BMRB bmse000853 1 H102 H90 BMRB bmse000853 1 H88 H91 BMRB bmse000853 1 H89 H92 BMRB bmse000853 1 H65 H93 BMRB bmse000853 1 H64 H94 BMRB bmse000853 1 H63 H95 BMRB bmse000853 1 H103 H96 BMRB bmse000853 1 H73 H97 BMRB bmse000853 1 H74 H98 BMRB bmse000853 1 H72 H99 BMRB bmse000853 1 H69 H100 BMRB bmse000853 1 H70 H101 BMRB bmse000853 1 H71 H102 BMRB bmse000853 1 H84 H103 BMRB bmse000853 1 H85 H104 BMRB bmse000853 1 H66 H105 BMRB bmse000853 1 H67 H106 BMRB bmse000853 1 H68 H107 BMRB bmse000853 1 H86 H108 BMRB bmse000853 1 H87 H109 BMRB bmse000853 1 H78 H110 BMRB bmse000853 1 H79 H111 BMRB bmse000853 1 H80 H112 BMRB bmse000853 1 H116 H113 BMRB bmse000853 1 H57 H114 BMRB bmse000853 1 H58 H115 BMRB bmse000853 1 H59 H116 BMRB bmse000853 1 H60 H117 BMRB bmse000853 1 H61 H118 BMRB bmse000853 1 H62 H119 BMRB bmse000853 1 O56 O56 ALATIS bmse000853 1 O50 O50 ALATIS bmse000853 1 O53 O53 ALATIS bmse000853 1 O51 O51 ALATIS bmse000853 1 O52 O52 ALATIS bmse000853 1 O55 O55 ALATIS bmse000853 1 O54 O54 ALATIS bmse000853 1 O45 O45 ALATIS bmse000853 1 O49 O49 ALATIS bmse000853 1 O44 O44 ALATIS bmse000853 1 O43 O43 ALATIS bmse000853 1 O46 O46 ALATIS bmse000853 1 O47 O47 ALATIS bmse000853 1 O48 O48 ALATIS bmse000853 1 N42 N42 ALATIS bmse000853 1 C39 C39 ALATIS bmse000853 1 C36 C36 ALATIS bmse000853 1 C32 C32 ALATIS bmse000853 1 C40 C40 ALATIS bmse000853 1 C24 C24 ALATIS bmse000853 1 C31 C31 ALATIS bmse000853 1 C16 C16 ALATIS bmse000853 1 C41 C41 ALATIS bmse000853 1 C30 C30 ALATIS bmse000853 1 C23 C23 ALATIS bmse000853 1 C29 C29 ALATIS bmse000853 1 C15 C15 ALATIS bmse000853 1 C33 C33 ALATIS bmse000853 1 C27 C27 ALATIS bmse000853 1 C26 C26 ALATIS bmse000853 1 C28 C28 ALATIS bmse000853 1 C7 C7 ALATIS bmse000853 1 C14 C14 ALATIS bmse000853 1 C38 C38 ALATIS bmse000853 1 C18 C18 ALATIS bmse000853 1 C25 C25 ALATIS bmse000853 1 C9 C9 ALATIS bmse000853 1 C13 C13 ALATIS bmse000853 1 C17 C17 ALATIS bmse000853 1 C19 C19 ALATIS bmse000853 1 C12 C12 ALATIS bmse000853 1 C22 C22 ALATIS bmse000853 1 C21 C21 ALATIS bmse000853 1 C34 C34 ALATIS bmse000853 1 C35 C35 ALATIS bmse000853 1 C3 C3 ALATIS bmse000853 1 C20 C20 ALATIS bmse000853 1 C6 C6 ALATIS bmse000853 1 C5 C5 ALATIS bmse000853 1 C37 C37 ALATIS bmse000853 1 C10 C10 ALATIS bmse000853 1 C4 C4 ALATIS bmse000853 1 C11 C11 ALATIS bmse000853 1 C8 C8 ALATIS bmse000853 1 C1 C1 ALATIS bmse000853 1 C2 C2 ALATIS bmse000853 1 H113 H113 ALATIS bmse000853 1 H105 H105 ALATIS bmse000853 1 H112 H112 ALATIS bmse000853 1 H96 H96 ALATIS bmse000853 1 H97 H97 ALATIS bmse000853 1 H111 H111 ALATIS bmse000853 1 H104 H104 ALATIS bmse000853 1 H110 H110 ALATIS bmse000853 1 H94 H94 ALATIS bmse000853 1 H95 H95 ALATIS bmse000853 1 H114 H114 ALATIS bmse000853 1 H108 H108 ALATIS bmse000853 1 H107 H107 ALATIS bmse000853 1 H109 H109 ALATIS bmse000853 1 H76 H76 ALATIS bmse000853 1 H77 H77 ALATIS bmse000853 1 H75 H75 ALATIS bmse000853 1 H92 H92 ALATIS bmse000853 1 H93 H93 ALATIS bmse000853 1 H100 H100 ALATIS bmse000853 1 H101 H101 ALATIS bmse000853 1 H118 H118 ALATIS bmse000853 1 H106 H106 ALATIS bmse000853 1 H119 H119 ALATIS bmse000853 1 H81 H81 ALATIS bmse000853 1 H83 H83 ALATIS bmse000853 1 H82 H82 ALATIS bmse000853 1 H90 H90 ALATIS bmse000853 1 H91 H91 ALATIS bmse000853 1 H98 H98 ALATIS bmse000853 1 H99 H99 ALATIS bmse000853 1 H115 H115 ALATIS bmse000853 1 H117 H117 ALATIS bmse000853 1 H102 H102 ALATIS bmse000853 1 H88 H88 ALATIS bmse000853 1 H89 H89 ALATIS bmse000853 1 H65 H65 ALATIS bmse000853 1 H64 H64 ALATIS bmse000853 1 H63 H63 ALATIS bmse000853 1 H103 H103 ALATIS bmse000853 1 H73 H73 ALATIS bmse000853 1 H74 H74 ALATIS bmse000853 1 H72 H72 ALATIS bmse000853 1 H69 H69 ALATIS bmse000853 1 H70 H70 ALATIS bmse000853 1 H71 H71 ALATIS bmse000853 1 H84 H84 ALATIS bmse000853 1 H85 H85 ALATIS bmse000853 1 H66 H66 ALATIS bmse000853 1 H67 H67 ALATIS bmse000853 1 H68 H68 ALATIS bmse000853 1 H86 H86 ALATIS bmse000853 1 H87 H87 ALATIS bmse000853 1 H78 H78 ALATIS bmse000853 1 H79 H79 ALATIS bmse000853 1 H80 H80 ALATIS bmse000853 1 H116 H116 ALATIS bmse000853 1 H57 H57 ALATIS bmse000853 1 H58 H58 ALATIS bmse000853 1 H59 H59 ALATIS bmse000853 1 H60 H60 ALATIS bmse000853 1 H61 H61 ALATIS bmse000853 1 H62 H62 ALATIS bmse000853 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O56 C39 bmse000853 1 2 covalent SING O56 C41 bmse000853 1 3 covalent SING C40 O50 bmse000853 1 4 covalent SING O50 H118 bmse000853 1 5 covalent SING C30 O53 bmse000853 1 6 covalent SING O53 C22 bmse000853 1 7 covalent SING C41 O51 bmse000853 1 8 covalent SING O51 H119 bmse000853 1 9 covalent SING C29 O52 bmse000853 1 10 covalent SING O52 C21 bmse000853 1 11 covalent SING C33 O55 bmse000853 1 12 covalent SING O55 C34 bmse000853 1 13 covalent SING C26 O54 bmse000853 1 14 covalent SING O54 C35 bmse000853 1 15 covalent SING C28 O45 bmse000853 1 16 covalent SING O45 H115 bmse000853 1 17 covalent SING C38 O49 bmse000853 1 18 covalent SING O49 H117 bmse000853 1 19 covalent DOUB O44 C22 bmse000853 1 20 covalent DOUB O43 C21 bmse000853 1 21 covalent DOUB O46 C34 bmse000853 1 22 covalent DOUB O47 C35 bmse000853 1 23 covalent SING C37 O48 bmse000853 1 24 covalent SING O48 H116 bmse000853 1 25 covalent SING N42 C18 bmse000853 1 26 covalent SING N42 C25 bmse000853 1 27 covalent SING N42 C17 bmse000853 1 28 covalent SING C39 C36 bmse000853 1 29 covalent SING C39 C32 bmse000853 1 30 covalent SING C39 C16 bmse000853 1 31 covalent SING C36 C31 bmse000853 1 32 covalent SING C36 C15 bmse000853 1 33 covalent SING C36 C7 bmse000853 1 34 covalent SING C32 C40 bmse000853 1 35 covalent SING C32 C30 bmse000853 1 36 covalent SING C32 H113 bmse000853 1 37 covalent SING C40 C24 bmse000853 1 38 covalent SING C40 C33 bmse000853 1 39 covalent SING C24 C16 bmse000853 1 40 covalent SING C24 C23 bmse000853 1 41 covalent SING C24 H105 bmse000853 1 42 covalent SING C31 C41 bmse000853 1 43 covalent SING C31 C29 bmse000853 1 44 covalent SING C31 H112 bmse000853 1 45 covalent SING C16 H96 bmse000853 1 46 covalent SING C16 H97 bmse000853 1 47 covalent SING C41 C26 bmse000853 1 48 covalent SING C30 C29 bmse000853 1 49 covalent SING C30 H111 bmse000853 1 50 covalent SING C23 C27 bmse000853 1 51 covalent SING C23 C18 bmse000853 1 52 covalent SING C23 H104 bmse000853 1 53 covalent SING C29 H110 bmse000853 1 54 covalent SING C15 C14 bmse000853 1 55 covalent SING C15 H94 bmse000853 1 56 covalent SING C15 H95 bmse000853 1 57 covalent SING C33 C28 bmse000853 1 58 covalent SING C33 H114 bmse000853 1 59 covalent SING C27 C28 bmse000853 1 60 covalent SING C27 C38 bmse000853 1 61 covalent SING C27 H108 bmse000853 1 62 covalent SING C26 C14 bmse000853 1 63 covalent SING C26 H107 bmse000853 1 64 covalent SING C28 H109 bmse000853 1 65 covalent SING C7 H76 bmse000853 1 66 covalent SING C7 H77 bmse000853 1 67 covalent SING C7 H75 bmse000853 1 68 covalent SING C14 H92 bmse000853 1 69 covalent SING C14 H93 bmse000853 1 70 covalent SING C38 C25 bmse000853 1 71 covalent SING C38 C9 bmse000853 1 72 covalent SING C18 H100 bmse000853 1 73 covalent SING C18 H101 bmse000853 1 74 covalent SING C25 C13 bmse000853 1 75 covalent SING C25 H106 bmse000853 1 76 covalent SING C9 H81 bmse000853 1 77 covalent SING C9 H83 bmse000853 1 78 covalent SING C9 H82 bmse000853 1 79 covalent SING C13 C12 bmse000853 1 80 covalent SING C13 H90 bmse000853 1 81 covalent SING C13 H91 bmse000853 1 82 covalent SING C17 C19 bmse000853 1 83 covalent SING C17 H98 bmse000853 1 84 covalent SING C17 H99 bmse000853 1 85 covalent SING C19 C12 bmse000853 1 86 covalent SING C19 C3 bmse000853 1 87 covalent SING C19 H102 bmse000853 1 88 covalent SING C12 H88 bmse000853 1 89 covalent SING C12 H89 bmse000853 1 90 covalent SING C22 C6 bmse000853 1 91 covalent SING C21 C5 bmse000853 1 92 covalent SING C34 C20 bmse000853 1 93 covalent SING C35 C37 bmse000853 1 94 covalent SING C3 H65 bmse000853 1 95 covalent SING C3 H64 bmse000853 1 96 covalent SING C3 H63 bmse000853 1 97 covalent SING C20 C10 bmse000853 1 98 covalent SING C20 C4 bmse000853 1 99 covalent SING C20 H103 bmse000853 1 100 covalent SING C6 H73 bmse000853 1 101 covalent SING C6 H74 bmse000853 1 102 covalent SING C6 H72 bmse000853 1 103 covalent SING C5 H69 bmse000853 1 104 covalent SING C5 H70 bmse000853 1 105 covalent SING C5 H71 bmse000853 1 106 covalent SING C37 C11 bmse000853 1 107 covalent SING C37 C8 bmse000853 1 108 covalent SING C10 C1 bmse000853 1 109 covalent SING C10 H84 bmse000853 1 110 covalent SING C10 H85 bmse000853 1 111 covalent SING C4 H66 bmse000853 1 112 covalent SING C4 H67 bmse000853 1 113 covalent SING C4 H68 bmse000853 1 114 covalent SING C11 C2 bmse000853 1 115 covalent SING C11 H86 bmse000853 1 116 covalent SING C11 H87 bmse000853 1 117 covalent SING C8 H78 bmse000853 1 118 covalent SING C8 H79 bmse000853 1 119 covalent SING C8 H80 bmse000853 1 120 covalent SING C1 H57 bmse000853 1 121 covalent SING C1 H58 bmse000853 1 122 covalent SING C1 H59 bmse000853 1 123 covalent SING C2 H60 bmse000853 1 124 covalent SING C2 H61 bmse000853 1 125 covalent SING C2 H62 bmse000853 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 8931 cid Protoveratrine 'matching entry' bmse000853 1 yes CAS 143-57-7 ? Protoveratrine 'matching entry' bmse000853 1 yes MMCD cq_07480 ? Protoveratrine 'matching entry' bmse000853 1 yes 'MDL number' MFCD00135586 ? Protoveratrine 'matching entry' bmse000853 1 no PubChem 152083 sid Protoveratrine 'matching entry' bmse000853 1 no PubChem 12998 sid Protoveratrine 'matching entry' bmse000853 1 no 'CAS Registry' 143-57-7 'registry number' Protoveratrine 'matching entry' bmse000853 1 no 'CAS Registry' 11016-42-5 'registry number' Protoveratrine 'matching entry' bmse000853 1 no 'CAS Registry' 1360-61-8 'registry number' Protoveratrine 'matching entry' bmse000853 1 no ChemIDplus 000143577 ? Protoveratrine 'matching entry' bmse000853 1 no EINECS 205-602-9 ? Protoveratrine 'matching entry' bmse000853 1 no KEGG C10815 'compound ID' Protoveratrine 'matching entry' bmse000853 1 no 'Beilstein Handbook Reference' 4-21-00-06845 ? Protoveratrine 'matching entry' bmse000853 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 bmse000853 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000853 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Protoveratrine 'natural abundance' 1 $Protoveratrine Solute 50 mM sigma Protoveratrine bmse000853 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000853 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000853 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 bmse000853 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000853 1 temperature 298 K bmse000853 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000853 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000853 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000853 1 Processing bmse000853 1 'Data analysis' bmse000853 1 'Peak picking' bmse000853 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000853 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000853 _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 $Bruker_DMX_500 bmse000853 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000853 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000853 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000853 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000853 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000853 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000853 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000853 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000853 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000853 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000853 1 3 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000853 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000853 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000853 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000853 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000853 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000853 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000853 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000853 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000853 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000853 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000853 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000853 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000853 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000853 _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 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000853 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000853 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000853 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000853 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_1 bmse000853 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000853 1 2 bmse000853 1 3 bmse000853 1 4 bmse000853 1 5 bmse000853 1 6 bmse000853 1 7 bmse000853 1 8 bmse000853 1 9 bmse000853 1 10 bmse000853 1 11 bmse000853 1 12 bmse000853 1 13 bmse000853 1 14 bmse000853 1 15 bmse000853 1 16 bmse000853 1 17 bmse000853 1 18 bmse000853 1 19 bmse000853 1 20 bmse000853 1 21 bmse000853 1 22 bmse000853 1 23 bmse000853 1 24 bmse000853 1 25 bmse000853 1 26 bmse000853 1 27 bmse000853 1 28 bmse000853 1 29 bmse000853 1 30 bmse000853 1 31 bmse000853 1 32 bmse000853 1 33 bmse000853 1 34 bmse000853 1 35 bmse000853 1 36 bmse000853 1 37 bmse000853 1 38 bmse000853 1 39 bmse000853 1 40 bmse000853 1 41 bmse000853 1 42 bmse000853 1 43 bmse000853 1 44 bmse000853 1 45 bmse000853 1 46 bmse000853 1 47 bmse000853 1 48 bmse000853 1 49 bmse000853 1 50 bmse000853 1 51 bmse000853 1 52 bmse000853 1 53 bmse000853 1 54 bmse000853 1 55 bmse000853 1 56 bmse000853 1 57 bmse000853 1 58 bmse000853 1 59 bmse000853 1 60 bmse000853 1 61 bmse000853 1 62 bmse000853 1 63 bmse000853 1 64 bmse000853 1 65 bmse000853 1 66 bmse000853 1 67 bmse000853 1 68 bmse000853 1 69 bmse000853 1 70 bmse000853 1 71 bmse000853 1 72 bmse000853 1 73 bmse000853 1 74 bmse000853 1 75 bmse000853 1 76 bmse000853 1 77 bmse000853 1 78 bmse000853 1 79 bmse000853 1 80 bmse000853 1 81 bmse000853 1 82 bmse000853 1 83 bmse000853 1 84 bmse000853 1 85 bmse000853 1 86 bmse000853 1 87 bmse000853 1 88 bmse000853 1 89 bmse000853 1 90 bmse000853 1 91 bmse000853 1 92 bmse000853 1 93 bmse000853 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 1.33 Height bmse000853 1 2 2.17 Height bmse000853 1 3 1.21 Height bmse000853 1 4 0.70 Height bmse000853 1 5 1.28 Height bmse000853 1 6 1.39 Height bmse000853 1 7 0.88 Height bmse000853 1 8 3.04 Height bmse000853 1 9 2.58 Height bmse000853 1 10 0.91 Height bmse000853 1 11 0.84 Height bmse000853 1 12 2.34 Height bmse000853 1 13 2.49 Height bmse000853 1 14 2.17 Height bmse000853 1 15 4.96 Height bmse000853 1 16 2.55 Height bmse000853 1 17 0.45 Height bmse000853 1 18 2.43 Height bmse000853 1 19 0.47 Height bmse000853 1 20 0.61 Height bmse000853 1 21 0.67 Height bmse000853 1 22 0.46 Height bmse000853 1 23 1.92 Height bmse000853 1 24 0.49 Height bmse000853 1 25 2.38 Height bmse000853 1 26 2.39 Height bmse000853 1 27 1.20 Height bmse000853 1 28 1.79 Height bmse000853 1 29 1.21 Height bmse000853 1 30 1.02 Height bmse000853 1 31 1.24 Height bmse000853 1 32 1.13 Height bmse000853 1 33 1.12 Height bmse000853 1 34 1.37 Height bmse000853 1 35 1.48 Height bmse000853 1 36 1.39 Height bmse000853 1 37 2.22 Height bmse000853 1 38 1.34 Height bmse000853 1 39 1.00 Height bmse000853 1 40 1.22 Height bmse000853 1 41 1.40 Height bmse000853 1 42 1.40 Height bmse000853 1 43 0.80 Height bmse000853 1 44 1.57 Height bmse000853 1 45 2.10 Height bmse000853 1 46 1.91 Height bmse000853 1 47 0.95 Height bmse000853 1 48 0.80 Height bmse000853 1 49 14.66 Height bmse000853 1 50 7.28 Height bmse000853 1 51 8.09 Height bmse000853 1 52 1.04 Height bmse000853 1 53 1.79 Height bmse000853 1 54 2.34 Height bmse000853 1 55 2.07 Height bmse000853 1 56 3.54 Height bmse000853 1 57 1.94 Height bmse000853 1 58 1.77 Height bmse000853 1 59 1.85 Height bmse000853 1 60 2.26 Height bmse000853 1 61 1.95 Height bmse000853 1 62 2.58 Height bmse000853 1 63 3.68 Height bmse000853 1 64 2.77 Height bmse000853 1 65 3.07 Height bmse000853 1 66 3.05 Height bmse000853 1 67 1.40 Height bmse000853 1 68 1.71 Height bmse000853 1 69 1.51 Height bmse000853 1 70 2.15 Height bmse000853 1 71 1.90 Height bmse000853 1 72 1.39 Height bmse000853 1 73 1.17 Height bmse000853 1 74 1.22 Height bmse000853 1 75 1.40 Height bmse000853 1 76 7.05 Height bmse000853 1 77 7.25 Height bmse000853 1 78 0.83 Height bmse000853 1 79 1.11 Height bmse000853 1 80 1.94 Height bmse000853 1 81 1.60 Height bmse000853 1 82 15.00 Height bmse000853 1 83 3.85 Height bmse000853 1 84 10.88 Height bmse000853 1 85 9.73 Height bmse000853 1 86 8.28 Height bmse000853 1 87 7.46 Height bmse000853 1 88 7.16 Height bmse000853 1 89 4.49 Height bmse000853 1 90 9.69 Height bmse000853 1 91 5.76 Height bmse000853 1 92 5.79 Height bmse000853 1 93 1.92 Height bmse000853 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 6.0325 bmse000853 1 2 1 6.0216 bmse000853 1 3 1 6.0106 bmse000853 1 4 1 5.6263 bmse000853 1 5 1 5.6176 bmse000853 1 6 1 5.6088 bmse000853 1 7 1 5.6000 bmse000853 1 8 1 5.1482 bmse000853 1 9 1 5.1418 bmse000853 1 10 1 5.1180 bmse000853 1 11 1 5.1096 bmse000853 1 12 1 4.3611 bmse000853 1 13 1 4.2974 bmse000853 1 14 1 4.2516 bmse000853 1 15 1 4.1978 bmse000853 1 16 1 3.8466 bmse000853 1 17 1 3.8347 bmse000853 1 18 1 3.8000 bmse000853 1 19 1 3.7566 bmse000853 1 20 1 3.7480 bmse000853 1 21 1 3.7431 bmse000853 1 22 1 3.7287 bmse000853 1 23 1 3.4654 bmse000853 1 24 1 3.3005 bmse000853 1 25 1 3.2792 bmse000853 1 26 1 3.2461 bmse000853 1 27 1 3.0787 bmse000853 1 28 1 3.0704 bmse000853 1 29 1 3.0616 bmse000853 1 30 1 2.7130 bmse000853 1 31 1 2.7063 bmse000853 1 32 1 2.6904 bmse000853 1 33 1 2.6835 bmse000853 1 34 1 2.6699 bmse000853 1 35 1 2.6473 bmse000853 1 36 1 2.4574 bmse000853 1 37 1 2.4505 bmse000853 1 38 1 2.4436 bmse000853 1 39 1 2.3954 bmse000853 1 40 1 2.3803 bmse000853 1 41 1 2.3694 bmse000853 1 42 1 2.3556 bmse000853 1 43 1 2.3417 bmse000853 1 44 1 2.3088 bmse000853 1 45 1 2.3025 bmse000853 1 46 1 2.2870 bmse000853 1 47 1 2.2717 bmse000853 1 48 1 2.2674 bmse000853 1 49 1 2.1776 bmse000853 1 50 1 2.0286 bmse000853 1 51 1 2.0074 bmse000853 1 52 1 1.8706 bmse000853 1 53 1 1.8481 bmse000853 1 54 1 1.8344 bmse000853 1 55 1 1.7657 bmse000853 1 56 1 1.7437 bmse000853 1 57 1 1.7233 bmse000853 1 58 1 1.7098 bmse000853 1 59 1 1.6955 bmse000853 1 60 1 1.6821 bmse000853 1 61 1 1.6770 bmse000853 1 62 1 1.6609 bmse000853 1 63 1 1.6470 bmse000853 1 64 1 1.6345 bmse000853 1 65 1 1.6184 bmse000853 1 66 1 1.6154 bmse000853 1 67 1 1.5896 bmse000853 1 68 1 1.5510 bmse000853 1 69 1 1.5402 bmse000853 1 70 1 1.5300 bmse000853 1 71 1 1.5216 bmse000853 1 72 1 1.5062 bmse000853 1 73 1 1.4797 bmse000853 1 74 1 1.4658 bmse000853 1 75 1 1.4520 bmse000853 1 76 1 1.4297 bmse000853 1 77 1 1.3999 bmse000853 1 78 1 1.3586 bmse000853 1 79 1 1.3382 bmse000853 1 80 1 1.2979 bmse000853 1 81 1 1.2739 bmse000853 1 82 1 1.1916 bmse000853 1 83 1 1.1757 bmse000853 1 84 1 1.1399 bmse000853 1 85 1 1.1326 bmse000853 1 86 1 1.1185 bmse000853 1 87 1 1.0947 bmse000853 1 88 1 1.0806 bmse000853 1 89 1 0.9126 bmse000853 1 90 1 0.8979 bmse000853 1 91 1 0.8850 bmse000853 1 92 1 0.8838 bmse000853 1 93 1 0.8712 bmse000853 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 bmse000853 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000853 2 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_1 bmse000853 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000853 2 2 bmse000853 2 3 bmse000853 2 4 bmse000853 2 5 bmse000853 2 6 bmse000853 2 7 bmse000853 2 8 bmse000853 2 9 bmse000853 2 10 bmse000853 2 11 bmse000853 2 12 bmse000853 2 13 bmse000853 2 14 bmse000853 2 15 bmse000853 2 16 bmse000853 2 17 bmse000853 2 18 bmse000853 2 19 bmse000853 2 20 bmse000853 2 21 bmse000853 2 22 bmse000853 2 23 bmse000853 2 24 bmse000853 2 25 bmse000853 2 26 bmse000853 2 27 bmse000853 2 28 bmse000853 2 29 bmse000853 2 30 bmse000853 2 31 bmse000853 2 32 bmse000853 2 33 bmse000853 2 34 bmse000853 2 35 bmse000853 2 36 bmse000853 2 37 bmse000853 2 38 bmse000853 2 39 bmse000853 2 40 bmse000853 2 41 bmse000853 2 42 bmse000853 2 43 bmse000853 2 44 bmse000853 2 45 bmse000853 2 46 bmse000853 2 47 bmse000853 2 48 bmse000853 2 49 bmse000853 2 50 bmse000853 2 51 bmse000853 2 52 bmse000853 2 53 bmse000853 2 54 bmse000853 2 55 bmse000853 2 56 bmse000853 2 57 bmse000853 2 58 bmse000853 2 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 0.36 Height bmse000853 2 2 0.67 Height bmse000853 2 3 0.30 Height bmse000853 2 4 0.35 Height bmse000853 2 5 0.37 Height bmse000853 2 6 0.40 Height bmse000853 2 7 0.37 Height bmse000853 2 8 0.70 Height bmse000853 2 9 0.62 Height bmse000853 2 10 0.58 Height bmse000853 2 11 0.59 Height bmse000853 2 12 0.49 Height bmse000853 2 13 0.58 Height bmse000853 2 14 0.67 Height bmse000853 2 15 1.26 Height bmse000853 2 16 0.52 Height bmse000853 2 17 1.23 Height bmse000853 2 18 0.69 Height bmse000853 2 19 0.62 Height bmse000853 2 20 1.03 Height bmse000853 2 21 0.52 Height bmse000853 2 22 0.48 Height bmse000853 2 23 0.53 Height bmse000853 2 24 0.52 Height bmse000853 2 25 0.95 Height bmse000853 2 26 0.82 Height bmse000853 2 27 0.54 Height bmse000853 2 28 0.54 Height bmse000853 2 29 0.57 Height bmse000853 2 30 0.55 Height bmse000853 2 31 1.08 Height bmse000853 2 32 0.73 Height bmse000853 2 33 0.71 Height bmse000853 2 34 1.09 Height bmse000853 2 35 1.42 Height bmse000853 2 36 0.76 Height bmse000853 2 37 0.52 Height bmse000853 2 38 0.43 Height bmse000853 2 39 0.41 Height bmse000853 2 40 0.56 Height bmse000853 2 41 0.57 Height bmse000853 2 42 0.92 Height bmse000853 2 43 1.25 Height bmse000853 2 44 1.35 Height bmse000853 2 45 0.39 Height bmse000853 2 46 0.68 Height bmse000853 2 47 0.37 Height bmse000853 2 48 0.58 Height bmse000853 2 49 1.29 Height bmse000853 2 50 0.65 Height bmse000853 2 51 0.73 Height bmse000853 2 52 1.34 Height bmse000853 2 53 1.10 Height bmse000853 2 54 0.94 Height bmse000853 2 55 0.66 Height bmse000853 2 56 1.55 Height bmse000853 2 57 1.58 Height bmse000853 2 58 1.85 Height bmse000853 2 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 1 176.2301 bmse000853 2 2 1 175.2702 bmse000853 2 3 1 174.8593 bmse000853 2 4 1 169.2144 bmse000853 2 5 1 169.1182 bmse000853 2 6 1 169.0539 bmse000853 2 7 1 169.0165 bmse000853 2 8 1 105.4166 bmse000853 2 9 1 105.2212 bmse000853 2 10 1 92.5763 bmse000853 2 11 1 92.4364 bmse000853 2 12 1 75.8181 bmse000853 2 13 1 75.1797 bmse000853 2 14 1 74.7176 bmse000853 2 15 1 72.8711 bmse000853 2 16 1 72.4417 bmse000853 2 17 1 69.6294 bmse000853 2 18 1 69.2905 bmse000853 2 19 1 69.2767 bmse000853 2 20 1 69.1184 bmse000853 2 21 1 68.9782 bmse000853 2 22 1 68.7801 bmse000853 2 23 1 66.9170 bmse000853 2 24 1 66.8638 bmse000853 2 25 1 61.3424 bmse000853 2 26 1 61.2712 bmse000853 2 27 1 48.9179 bmse000853 2 28 1 48.7317 bmse000853 2 29 1 47.8925 bmse000853 2 30 1 47.8603 bmse000853 2 31 1 47.4687 bmse000853 2 32 1 46.4816 bmse000853 2 33 1 46.4339 bmse000853 2 34 1 45.4562 bmse000853 2 35 1 41.1483 bmse000853 2 36 1 33.2115 bmse000853 2 37 1 33.0515 bmse000853 2 38 1 32.6976 bmse000853 2 39 1 32.6460 bmse000853 2 40 1 32.3257 bmse000853 2 41 1 32.3162 bmse000853 2 42 1 28.8970 bmse000853 2 43 1 27.3212 bmse000853 2 44 1 26.8397 bmse000853 2 45 1 26.1105 bmse000853 2 46 1 26.0038 bmse000853 2 47 1 25.9001 bmse000853 2 48 1 21.4914 bmse000853 2 49 1 21.0851 bmse000853 2 50 1 20.7695 bmse000853 2 51 1 20.7532 bmse000853 2 52 1 19.8963 bmse000853 2 53 1 18.8170 bmse000853 2 54 1 18.3670 bmse000853 2 55 1 17.3029 bmse000853 2 56 1 17.0881 bmse000853 2 57 1 16.8835 bmse000853 2 58 1 11.6379 bmse000853 2 stop_ save_