data_bmse001010 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001010 _Entry.Title harmalol _Entry.Version_type update _Entry.Submission_date 2012-09-21 _Entry.Accession_date 2012-09-25 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2012-09-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001010 _Entry.BMRB_internal_directory_name harmalol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse001010 2 Mark Anderson M. E. bmse001010 3 John Markley J. L. bmse001010 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 bmse001010 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001010 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 . . 2012-09-25 2012-09-21 original BMRB 'Original spectra from BMRB' bmse001010 2 . . 2012-10-17 2012-09-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse001010 3 . . 2013-03-06 2012-09-21 update BMRB 'Added PubChem SID 160963329 to database loop' bmse001010 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001010 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001010 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001010 _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. bmse001010 1 2 T. Barrett T. ? bmse001010 1 3 D. Benson D. A. bmse001010 1 4 S. Bryant S. H. bmse001010 1 5 K. Canese K. ? bmse001010 1 6 V. Chetvenin V. ? bmse001010 1 7 D. Church D. M. bmse001010 1 8 M. DiCuccio M. ? bmse001010 1 9 R. Edgar R. ? bmse001010 1 10 S. Federhen S. ? bmse001010 1 11 L. Geer L. Y. bmse001010 1 12 W. Helmberg W. ? bmse001010 1 13 Y. Kapustin Y. ? bmse001010 1 14 D. Kenton D. L. bmse001010 1 15 O. Khovayko O. ? bmse001010 1 16 D. Lipman D. J. bmse001010 1 17 T. Madden T. L. bmse001010 1 18 D. Maglott D. R. bmse001010 1 19 J. Ostell J. ? bmse001010 1 20 K. Pruitt K. D. bmse001010 1 21 G. Schuler G. D. bmse001010 1 22 L. Schriml L. M. bmse001010 1 23 E. Sequeira E. ? bmse001010 1 24 S. Sherry S. T. bmse001010 1 25 K. Sirotkin K. ? bmse001010 1 26 A. Souvorov A. ? bmse001010 1 27 G. Starchenko G. ? bmse001010 1 28 T. Suzek T. O. bmse001010 1 29 R. Tatusov R. ? bmse001010 1 30 T. Tatusova T. A. bmse001010 1 31 L. Bagner L. ? bmse001010 1 32 E. Yaschenko E. ? bmse001010 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001010 _Assembly.ID 1 _Assembly.Name Harmalol _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 Harmalol 1 $Harmalol yes native no no bmse001010 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Harmalol _Entity.Sf_category entity _Entity.Sf_framecode Harmalol _Entity.Entry_ID bmse001010 _Entity.ID 1 _Entity.Name Harmalol _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 bmse001010 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 bmse001010 _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 $Harmalol 'not applicable' bmse001010 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 bmse001010 _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 $Harmalol 'chemical synthesis' bmse001010 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001010 _Chem_comp.ID 1 _Chem_comp.Name Harmalol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000988 _Chem_comp.InChI_code InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H12 N2 O' _Chem_comp.Formula_weight 200.23648 _Chem_comp.Formula_mono_iso_wt_nat 200.0949630177 _Chem_comp.Formula_mono_iso_wt_13C 212.1352210713 _Chem_comp.Formula_mono_iso_wt_15N 202.0890328041 _Chem_comp.Formula_mono_iso_wt_13C_15N 214.1292908577 _Chem_comp.Image_file_name bmse001010.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001010.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID harmalol synonym bmse001010 1 Harmidol synonym bmse001010 1 'Harmalol hydrochloride dihydrate' synonym bmse001010 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 ; INCHI na na bmse001010 1 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 INCHI ALATIS 3.003 bmse001010 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_NAME bmse001010 1 1-methyl-2,3,4,9-tetrahydro-$b-carbolin-7-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001010 1 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_OPENEYE_NAME bmse001010 1 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_CAS_NAME bmse001010 1 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001010 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1 bmse001010 1 isomeric CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1 bmse001010 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 O15 O 2.0000 -0.0608 1 bmse001010 1 N14 N 5.5047 0.8518 2 bmse001010 1 N13 N 8.0321 -0.2724 3 bmse001010 1 C10 C 6.0047 -0.6871 4 bmse001010 1 C4 C 6.6897 -1.4718 5 bmse001010 1 C12 C 6.3137 0.2640 6 bmse001010 1 C9 C 5.0047 -0.6871 7 bmse001010 1 C5 C 7.7102 -1.2631 8 bmse001010 1 C7 C 7.3291 0.4963 9 bmse001010 1 C11 C 4.6957 0.2640 10 bmse001010 1 C3 C 4.3197 -1.4718 11 bmse001010 1 C6 C 3.6803 0.4963 12 bmse001010 1 C1 C 7.6271 1.4508 13 bmse001010 1 C2 C 3.2992 -1.2631 14 bmse001010 1 C8 C 2.9773 -0.2724 15 bmse001010 1 H21 H 6.1597 -1.7936 16 bmse001010 1 H22 H 6.9160 -2.0490 17 bmse001010 1 H23 H 7.7286 -1.8828 18 bmse001010 1 H24 H 8.3239 -1.3510 19 bmse001010 1 H27 H 5.5047 1.4718 20 bmse001010 1 H26 H 8.6380 -0.1412 21 bmse001010 1 H20 H 4.5181 -2.0592 22 bmse001010 1 H25 H 3.4955 1.0881 23 bmse001010 1 H16 H 8.2190 1.2661 24 bmse001010 1 H17 H 7.8119 2.0426 25 bmse001010 1 H18 H 7.0353 1.6356 26 bmse001010 1 H19 H 2.8861 -1.7254 27 bmse001010 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse001010 1 N14 N2 BMRB bmse001010 1 N13 N3 BMRB bmse001010 1 C10 C4 BMRB bmse001010 1 C4 C5 BMRB bmse001010 1 C12 C6 BMRB bmse001010 1 C9 C7 BMRB bmse001010 1 C5 C8 BMRB bmse001010 1 C7 C9 BMRB bmse001010 1 C11 C10 BMRB bmse001010 1 C3 C11 BMRB bmse001010 1 C6 C12 BMRB bmse001010 1 C1 C13 BMRB bmse001010 1 C2 C14 BMRB bmse001010 1 C8 C15 BMRB bmse001010 1 H21 H16 BMRB bmse001010 1 H22 H17 BMRB bmse001010 1 H23 H18 BMRB bmse001010 1 H24 H19 BMRB bmse001010 1 H27 H20 BMRB bmse001010 1 H26 H21 BMRB bmse001010 1 H20 H22 BMRB bmse001010 1 H25 H23 BMRB bmse001010 1 H16 H24 BMRB bmse001010 1 H17 H25 BMRB bmse001010 1 H18 H26 BMRB bmse001010 1 H19 H27 BMRB bmse001010 1 O15 O15 ALATIS bmse001010 1 N14 N14 ALATIS bmse001010 1 N13 N13 ALATIS bmse001010 1 C10 C10 ALATIS bmse001010 1 C4 C4 ALATIS bmse001010 1 C12 C12 ALATIS bmse001010 1 C9 C9 ALATIS bmse001010 1 C5 C5 ALATIS bmse001010 1 C7 C7 ALATIS bmse001010 1 C11 C11 ALATIS bmse001010 1 C3 C3 ALATIS bmse001010 1 C6 C6 ALATIS bmse001010 1 C1 C1 ALATIS bmse001010 1 C2 C2 ALATIS bmse001010 1 C8 C8 ALATIS bmse001010 1 H21 H21 ALATIS bmse001010 1 H22 H22 ALATIS bmse001010 1 H23 H23 ALATIS bmse001010 1 H24 H24 ALATIS bmse001010 1 H27 H27 ALATIS bmse001010 1 H26 H26 ALATIS bmse001010 1 H20 H20 ALATIS bmse001010 1 H25 H25 ALATIS bmse001010 1 H16 H16 ALATIS bmse001010 1 H17 H17 ALATIS bmse001010 1 H18 H18 ALATIS bmse001010 1 H19 H19 ALATIS bmse001010 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 DOUB O15 C8 bmse001010 1 2 covalent SING N14 C12 bmse001010 1 3 covalent SING N14 C11 bmse001010 1 4 covalent SING N14 H27 bmse001010 1 5 covalent SING N13 C5 bmse001010 1 6 covalent SING N13 C7 bmse001010 1 7 covalent SING N13 H26 bmse001010 1 8 covalent SING C10 C4 bmse001010 1 9 covalent SING C10 C12 bmse001010 1 10 covalent DOUB C10 C9 bmse001010 1 11 covalent SING C4 C5 bmse001010 1 12 covalent SING C4 H21 bmse001010 1 13 covalent SING C4 H22 bmse001010 1 14 covalent DOUB C12 C7 bmse001010 1 15 covalent SING C9 C11 bmse001010 1 16 covalent SING C9 C3 bmse001010 1 17 covalent SING C5 H23 bmse001010 1 18 covalent SING C5 H24 bmse001010 1 19 covalent SING C7 C1 bmse001010 1 20 covalent DOUB C11 C6 bmse001010 1 21 covalent DOUB C3 C2 bmse001010 1 22 covalent SING C3 H20 bmse001010 1 23 covalent SING C6 C8 bmse001010 1 24 covalent SING C6 H25 bmse001010 1 25 covalent SING C1 H16 bmse001010 1 26 covalent SING C1 H17 bmse001010 1 27 covalent SING C1 H18 bmse001010 1 28 covalent SING C2 C8 bmse001010 1 29 covalent SING C2 H19 bmse001010 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 no PubChem 160963329 sid Harmalol 'matching entry' bmse001010 1 no PubChem 144080989 sid Harmalol 'matching entry' bmse001010 1 yes PubChem 5353656 cid Harmalol 'matching entry' bmse001010 1 yes CAS 6028-00-8 ? Harmalol 'matching entry' bmse001010 1 yes MMCD cq_03718 ? Harmalol 'matching entry' bmse001010 1 yes 'MDL number' MFCD00150053 ? Harmalol 'matching entry' bmse001010 1 yes 'EC Number' 227-898-9 ? Harmalol 'matching entry' bmse001010 1 no PubChem 8767 sid Harmalol 'matching entry' bmse001010 1 no PubChem 39379701 sid Harmalol 'matching entry' bmse001010 1 no PubChem 57389470 sid Harmalol 'matching entry' bmse001010 1 no PubChem 24895441 sid Harmalol 'matching entry' bmse001010 1 no 'CAS Registry' 525-57-5 'registry number' Harmalol 'matching entry' bmse001010 1 no Sigma-Aldrich H125_ALDRICH ? Harmalol 'matching entry' bmse001010 1 no ChemSpider 4510170 ? Harmalol 'matching entry' bmse001010 1 no KEGG C06537 'compound ID' Harmalol 'matching entry' bmse001010 1 no BioCyc CPD-9938 ? Harmalol 'matching entry' bmse001010 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 bmse001010 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001010 _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.Entry_ID _Sample_component.Sample_ID 1 Harmalol 'natural abundance' 1 $Harmalol Solute 100 mM aldrich bmse001010 1 2 DMSO ? ? ? Solvent 100 % ? bmse001010 1 3 TMS ? ? ? Reference 0.05 mM ? bmse001010 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 bmse001010 _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 bmse001010 1 temperature 298 K bmse001010 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001010 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001010 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001010 1 Processing bmse001010 1 'Data analysis' bmse001010 1 'Peak picking' bmse001010 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse001010 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001010 _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_600 bmse001010 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001010 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' bmse001010 1 1 00.pdf application/pdf nmr/set01/spectra/1H 'Spectral image' bmse001010 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001010 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001010 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001010 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001010 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001010 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001010 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001010 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001010 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001010 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001010 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001010 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001010 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001010 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001010 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001010 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001010 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001010 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001010 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 bmse001010 _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 bmse001010 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001010 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 bmse001010 _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' 9615.38461538462 bmse001010 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 bmse001010 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001010 1 2 bmse001010 1 3 bmse001010 1 4 bmse001010 1 5 bmse001010 1 6 bmse001010 1 7 bmse001010 1 8 bmse001010 1 9 bmse001010 1 10 bmse001010 1 11 bmse001010 1 12 bmse001010 1 13 bmse001010 1 14 bmse001010 1 15 bmse001010 1 16 bmse001010 1 17 bmse001010 1 18 bmse001010 1 19 bmse001010 1 20 bmse001010 1 21 bmse001010 1 22 bmse001010 1 23 bmse001010 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 0.65 Height bmse001010 1 2 1.23 Height bmse001010 1 3 1.33 Height bmse001010 1 4 1.44 Height bmse001010 1 5 1.50 Height bmse001010 1 6 1.01 Height bmse001010 1 7 0.91 Height bmse001010 1 8 0.99 Height bmse001010 1 9 0.94 Height bmse001010 1 10 0.76 Height bmse001010 1 11 1.55 Height bmse001010 1 12 0.83 Height bmse001010 1 13 15.00 Height bmse001010 1 14 2.47 Height bmse001010 1 15 2.34 Height bmse001010 1 16 0.88 Height bmse001010 1 17 1.33 Height bmse001010 1 18 2.08 Height bmse001010 1 19 1.15 Height bmse001010 1 20 5.93 Height bmse001010 1 21 5.89 Height bmse001010 1 22 11.48 Height bmse001010 1 23 5.69 Height bmse001010 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 10.2625 bmse001010 1 2 1 7.5934 bmse001010 1 3 1 7.5787 bmse001010 1 4 1 6.8589 bmse001010 1 5 1 6.8557 bmse001010 1 6 1 6.7741 bmse001010 1 7 1 6.7708 bmse001010 1 8 1 6.7594 bmse001010 1 9 1 6.7560 bmse001010 1 10 1 3.8306 bmse001010 1 11 1 3.8164 bmse001010 1 12 1 3.8024 bmse001010 1 13 1 3.4806 bmse001010 1 14 1 3.4513 bmse001010 1 15 1 3.4396 bmse001010 1 16 1 3.4280 bmse001010 1 17 1 3.1464 bmse001010 1 18 1 3.1317 bmse001010 1 19 1 3.1172 bmse001010 1 20 1 2.6615 bmse001010 1 21 1 1.0714 bmse001010 1 22 1 1.0598 bmse001010 1 23 1 1.0481 bmse001010 1 stop_ save_