data_bmse000881 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000881 _Entry.Title ; 5_6_dimethylbenzimidazole ; _Entry.Version_type update _Entry.Submission_date 2011-12-05 _Entry.Accession_date 2011-12-05 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-12-05 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000881 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000881 2 Mark Anderson E. bmse000881 3 John Markley L. bmse000881 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 bmse000881 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000881 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000881 4 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000881 3 2012-10-17 2011-12-05 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000881 2 2012-09-13 2011-12-05 update BMRB 'Added PubChem SID 134228448 to database loop' bmse000881 1 2011-12-05 2011-12-05 original BMRB 'Original spectra from MMC' bmse000881 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000881 _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. bmse000881 1 2 T. Barrett T. . bmse000881 1 3 D. Benson D. A. bmse000881 1 4 S. Bryant S. H. bmse000881 1 5 K. Canese K. . bmse000881 1 6 V. Chetvenin V. . bmse000881 1 7 D. Church D. M. bmse000881 1 8 M. DiCuccio M. . bmse000881 1 9 R. Edgar R. . bmse000881 1 10 S. Federhen S. . bmse000881 1 11 L. Geer L. Y. bmse000881 1 12 W. Helmberg W. . bmse000881 1 13 Y. Kapustin Y. . bmse000881 1 14 D. Kenton D. L. bmse000881 1 15 O. Khovayko O. . bmse000881 1 16 D. Lipman D. J. bmse000881 1 17 T. Madden T. L. bmse000881 1 18 D. Maglott D. R. bmse000881 1 19 J. Ostell J. . bmse000881 1 20 K. Pruitt K. D. bmse000881 1 21 G. Schuler G. D. bmse000881 1 22 L. Schriml L. M. bmse000881 1 23 E. Sequeira E. . bmse000881 1 24 S. Sherry S. T. bmse000881 1 25 K. Sirotkin K. . bmse000881 1 26 A. Souvorov A. . bmse000881 1 27 G. Starchenko G. . bmse000881 1 28 T. Suzek T. O. bmse000881 1 29 R. Tatusov R. . bmse000881 1 30 T. Tatusova T. A. bmse000881 1 31 L. Bagner L. . bmse000881 1 32 E. Yaschenko E. . bmse000881 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000881 _Assembly.ID 1 _Assembly.Name 5,6-Dimethylbenzimidazole _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 5,6-Dimethylbenzimidazole 1 $entity_1 yes native no no bmse000881 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000881 _Entity.ID 1 _Entity.Name 5,6-Dimethylbenzimidazole _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 bmse000881 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 bmse000881 _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 $entity_1 'not applicable' bmse000881 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 bmse000881 _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' bmse000881 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 bmse000881 _Chem_comp.ID 1 _Chem_comp.Name 5,6-Dimethylbenzimidazole _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000881 _Chem_comp.InChI_code InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H10 N2' _Chem_comp.Formula_weight 146.1891 _Chem_comp.Formula_mono_iso_wt_nat 146.0843983314 _Chem_comp.Formula_mono_iso_wt_13C 155.1145918716 _Chem_comp.Formula_mono_iso_wt_15N 148.0784681178 _Chem_comp.Formula_mono_iso_wt_13C_15N 157.108661658 _Chem_comp.Image_file_name bmse000881.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000881.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 '1H-Benzimidazole, 5,6-dimethyl-' synonym bmse000881 1 5,6-Dimethylbenzimidazole synonym bmse000881 1 5,6-dimethylbenzimidazole synonym bmse000881 1 'Benzimidazole, 5,6-dimethyl-' synonym bmse000881 1 DIMEDAZOL synonym bmse000881 1 DMB synonym bmse000881 1 Dimethylbenzimidazole synonym bmse000881 1 dimethylbenzimidazole synonym bmse000881 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/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHI ALATIS 3.003 bmse000881 1 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHI na na bmse000881 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 5,6-dimethyl-1H-benzimidazole PUBCHEM_IUPAC_CAS_NAME bmse000881 1 5,6-dimethyl-1H-benzimidazole PUBCHEM_IUPAC_NAME bmse000881 1 5,6-dimethyl-1H-benzimidazole PUBCHEM_IUPAC_OPENEYE_NAME bmse000881 1 5,6-dimethyl-1H-benzimidazole PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000881 1 5,6-dimethyl-1H-benzimidazole PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000881 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CC2=C(C=C1C)N=CN2 bmse000881 1 isomeric CC1=CC2=C(C=C1C)N=CN2 bmse000881 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 N10 N 5.5443 0.6077 1 bmse000881 1 N11 N 5.5443 -1.0018 2 bmse000881 1 C8 C 4.5981 0.3030 3 bmse000881 1 C6 C 2.8660 0.3030 4 bmse000881 1 C7 C 2.8660 -0.6970 5 bmse000881 1 C9 C 4.5981 -0.6970 6 bmse000881 1 C3 C 3.7320 0.8030 7 bmse000881 1 C4 C 3.7320 -1.1970 8 bmse000881 1 C1 C 2.0000 0.8030 9 bmse000881 1 C2 C 2.0000 -1.1970 10 bmse000881 1 C5 C 6.1279 -0.1970 11 bmse000881 1 H18 H 3.7320 1.4230 12 bmse000881 1 H19 H 3.7320 -1.8170 13 bmse000881 1 H21 H 5.7369 1.1970 14 bmse000881 1 H12 H 2.3100 1.3399 15 bmse000881 1 H13 H 1.4631 1.1130 16 bmse000881 1 H14 H 1.6900 0.2660 17 bmse000881 1 H15 H 1.6900 -0.6601 18 bmse000881 1 H16 H 1.4631 -1.5070 19 bmse000881 1 H17 H 2.3100 -1.7340 20 bmse000881 1 H20 H 6.7479 -0.1970 21 bmse000881 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C9 BMRB bmse000881 1 C1 C1 ALATIS bmse000881 1 C2 C10 BMRB bmse000881 1 C2 C2 ALATIS bmse000881 1 C3 C7 BMRB bmse000881 1 C3 C3 ALATIS bmse000881 1 C4 C8 BMRB bmse000881 1 C4 C4 ALATIS bmse000881 1 C5 C11 BMRB bmse000881 1 C5 C5 ALATIS bmse000881 1 C6 C4 BMRB bmse000881 1 C6 C6 ALATIS bmse000881 1 C7 C5 BMRB bmse000881 1 C7 C7 ALATIS bmse000881 1 C8 C3 BMRB bmse000881 1 C8 C8 ALATIS bmse000881 1 C9 C6 BMRB bmse000881 1 C9 C9 ALATIS bmse000881 1 H12 H15 BMRB bmse000881 1 H12 H12 ALATIS bmse000881 1 H13 H16 BMRB bmse000881 1 H13 H13 ALATIS bmse000881 1 H14 H17 BMRB bmse000881 1 H14 H14 ALATIS bmse000881 1 H15 H18 BMRB bmse000881 1 H15 H15 ALATIS bmse000881 1 H16 H19 BMRB bmse000881 1 H16 H16 ALATIS bmse000881 1 H17 H20 BMRB bmse000881 1 H17 H17 ALATIS bmse000881 1 H18 H12 BMRB bmse000881 1 H18 H18 ALATIS bmse000881 1 H19 H13 BMRB bmse000881 1 H19 H19 ALATIS bmse000881 1 H20 H21 BMRB bmse000881 1 H20 H20 ALATIS bmse000881 1 H21 H14 BMRB bmse000881 1 H21 H21 ALATIS bmse000881 1 N10 N1 BMRB bmse000881 1 N10 N10 ALATIS bmse000881 1 N11 N2 BMRB bmse000881 1 N11 N11 ALATIS bmse000881 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 N10 C8 bmse000881 1 2 covalent SING N10 C5 bmse000881 1 3 covalent SING N10 H21 bmse000881 1 4 covalent SING N11 C9 bmse000881 1 5 covalent DOUB N11 C5 bmse000881 1 6 covalent DOUB C8 C9 bmse000881 1 7 covalent SING C8 C3 bmse000881 1 8 covalent SING C6 C7 bmse000881 1 9 covalent DOUB C6 C3 bmse000881 1 10 covalent SING C6 C1 bmse000881 1 11 covalent DOUB C7 C4 bmse000881 1 12 covalent SING C7 C2 bmse000881 1 13 covalent SING C9 C4 bmse000881 1 14 covalent SING C3 H18 bmse000881 1 15 covalent SING C4 H19 bmse000881 1 16 covalent SING C1 H12 bmse000881 1 17 covalent SING C1 H13 bmse000881 1 18 covalent SING C1 H14 bmse000881 1 19 covalent SING C2 H15 bmse000881 1 20 covalent SING C2 H16 bmse000881 1 21 covalent SING C2 H17 bmse000881 1 22 covalent SING C5 H20 bmse000881 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 'Beilstein Registry Number' 116595 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 yes CAS 582-60-5 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no 'CAS Registry' 582-60-5 'registry number' 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no ChEBI CHEBI:15890 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no ChEMBL CHEMBL351132 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no ChemSpider 13784851 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 yes 'EC Number' 209-488-1 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no KEGG C03114 'compound ID' 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 yes 'MDL number' MFCD00005603 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 yes MMCD cq_01883 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no NIST 1732280142 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no NMRShiftDB 20132890 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 103407291 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 10416524 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 1094807 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 134228448 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 yes PubChem 24893451 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 2660 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 32312438 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 49760120 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 6009 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 yes PubChem 675 cid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no PubChem 92298613 sid 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no Sigma-Aldrich D147206_ALDRICH . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 1 no ZINC ZINC00388593 . 5,6-Dimethylbenzimidazole 'matching entry' bmse000881 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 bmse000881 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000881 _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 5,6-Dimethylbenzimidazole 'natural abundance' 1 $entity_1 Solute 100 mM 5,6-Dimethylbenzimidazole bmse000881 1 2 CD3OD . . . Solvent 100 % . bmse000881 1 3 TMS . . . Reference 0.05 mM . bmse000881 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 bmse000881 _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 bmse000881 1 temperature 298 K bmse000881 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000881 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000881 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000881 1 'Data analysis' bmse000881 1 'Peak picking' bmse000881 1 Processing bmse000881 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 bmse000881 _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 bmse000881 _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 bmse000881 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000881 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000881 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000881 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000881 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000881 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000881 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 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000881 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000881 1 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000881 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000881 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000881 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000881 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000881 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000881 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000881 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000881 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000881 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000881 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000881 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000881 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000881 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000881 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000881 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000881 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000881 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 bmse000881 _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 0.00 internal direct 1.000000000 bmse000881 1 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000881 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 bmse000881 _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 bmse000881 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 bmse000881 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000881 1 2 bmse000881 1 3 bmse000881 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 1.40 Height bmse000881 1 2 2.37 Height bmse000881 1 3 15.00 Height bmse000881 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 8.0126 bmse000881 1 2 1 7.3618 bmse000881 1 3 1 2.3536 bmse000881 1 stop_ save_