data_bmse000736 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000736 _Entry.Title 3_methylphenylacetate _Entry.Version_type update _Entry.Submission_date 2010-04-09 _Entry.Accession_date 2010-04-09 _Entry.Last_release_date 2011-12-14 _Entry.Original_release_date 2010-04-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000736 _Entry.BMRB_internal_directory_name 3_methylphenylacetate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000736 2 Mark Anderson E. bmse000736 3 John Markley L. bmse000736 4 Ravi Rapolu ? bmse000736 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000736 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 . . 2010-04-09 2010-04-09 original BMRB 'Original spectra from MMC' bmse000736 2 . . 2010-10-08 2010-10-08 update BMRB 'Removed empty loops for database compliance' bmse000736 3 . . 2010-11-16 2010-11-16 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000736 4 . . 2011-04-04 2011-04-04 update BMRB 'Added Provenance tag to chem_comp' bmse000736 5 . . 2011-09-09 2011-09-09 update BMRB 'Brought up to date with latest Dictionary' bmse000736 6 . . 2011-12-14 2011-12-14 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000736 7 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000736 8 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000736 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000736 _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. bmse000736 1 2 T. Barrett T. ? bmse000736 1 3 D. Benson D. A. bmse000736 1 4 S. Bryant S. H. bmse000736 1 5 K. Canese K. ? bmse000736 1 6 V. Chetvenin V. ? bmse000736 1 7 D. Church D. M. bmse000736 1 8 M. DiCuccio M. ? bmse000736 1 9 R. Edgar R. ? bmse000736 1 10 S. Federhen S. ? bmse000736 1 11 L. Geer L. Y. bmse000736 1 12 W. Helmberg W. ? bmse000736 1 13 Y. Kapustin Y. ? bmse000736 1 14 D. Kenton D. L. bmse000736 1 15 O. Khovayko O. ? bmse000736 1 16 D. Lipman D. J. bmse000736 1 17 T. Madden T. L. bmse000736 1 18 D. Maglott D. R. bmse000736 1 19 J. Ostell J. ? bmse000736 1 20 K. Pruitt K. D. bmse000736 1 21 G. Schuler G. D. bmse000736 1 22 L. Schriml L. M. bmse000736 1 23 E. Sequeira E. ? bmse000736 1 24 S. Sherry S. T. bmse000736 1 25 K. Sirotkin K. ? bmse000736 1 26 A. Souvorov A. ? bmse000736 1 27 G. Starchenko G. ? bmse000736 1 28 T. Suzek T. O. bmse000736 1 29 R. Tatusov R. ? bmse000736 1 30 T. Tatusova T. A. bmse000736 1 31 L. Bagner L. ? bmse000736 1 32 E. Yaschenko E. ? bmse000736 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000736 _Assembly.ID 1 _Assembly.Name 3-methylphenylacetate _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 3-methylphenylacetate 1 $3-methylphenylacetate yes native no no bmse000736 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-methylphenylacetate _Entity.Sf_category entity _Entity.Sf_framecode 3-methylphenylacetate _Entity.Entry_ID bmse000736 _Entity.ID 1 _Entity.Name 3-methylphenylacetate _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 bmse000736 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 bmse000736 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $3-methylphenylacetate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000736 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 bmse000736 _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 $3-methylphenylacetate 'chemical synthesis' bmse000736 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 bmse000736 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-methylphenylacetate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000736 _Chem_comp.InChI_code InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H10 O2' _Chem_comp.Formula_weight 150.1745 _Chem_comp.Formula_mono_iso_wt_nat 150.0680795652 _Chem_comp.Formula_mono_iso_wt_13C 159.0982731054 _Chem_comp.Formula_mono_iso_wt_15N 150.0680795652 _Chem_comp.Formula_mono_iso_wt_13C_15N 159.0982731054 _Chem_comp.Image_file_name bmse000736.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000736.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 'Acetic acid m-tolyl ester' synonym bmse000736 1 3-Methylphenylacetate synonym bmse000736 1 'm-Tolyl acetate' synonym bmse000736 1 m-Acetoxytoluene synonym bmse000736 1 'acetic acid, 3-methylphenyl ester' synonym bmse000736 1 'm-Cresyl acetate' synonym bmse000736 1 '3-methylphenyl acetate' synonym bmse000736 1 '3-Methylphenyl acetate' synonym bmse000736 1 'Acetic acid, m-tolyl ester' synonym bmse000736 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/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 INCHI na na bmse000736 1 InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3 INCHI ALATIS 3.003 bmse000736 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 '(3-methylphenyl) acetate' PUBCHEM_IUPAC_NAME bmse000736 1 'acetic acid m-tolyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000736 1 'm-tolyl acetate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000736 1 'acetic acid m-tolyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000736 1 '(3-methylphenyl) ethanoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000736 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC1=CC(=CC=C1)OC(=O)C bmse000736 1 Isomeric CC1=CC(=CC=C1)OC(=O)C bmse000736 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 O11 O 3.7321 0.7500 1 bmse000736 1 O10 O 5.4641 0.7500 2 bmse000736 1 C7 C 2.8660 -1.7500 3 bmse000736 1 C9 C 3.7321 -0.2500 4 bmse000736 1 C6 C 2.8660 -0.7500 5 bmse000736 1 C4 C 3.7321 -2.2500 6 bmse000736 1 C5 C 4.5981 -0.7500 7 bmse000736 1 C3 C 4.5981 -1.7500 8 bmse000736 1 C1 C 2.0000 -2.2500 9 bmse000736 1 C8 C 4.5981 1.2500 10 bmse000736 1 C2 C 4.5981 2.2500 11 bmse000736 1 H21 H 2.3291 -0.4400 12 bmse000736 1 H19 H 3.7321 -2.8700 13 bmse000736 1 H20 H 5.1350 -0.4400 14 bmse000736 1 H18 H 5.1350 -2.0600 15 bmse000736 1 H12 H 1.6900 -1.7131 16 bmse000736 1 H13 H 1.4631 -2.5600 17 bmse000736 1 H14 H 2.3100 -2.7869 18 bmse000736 1 H17 H 5.2181 2.2500 19 bmse000736 1 H16 H 4.5981 2.8700 20 bmse000736 1 H15 H 3.9781 2.2500 21 bmse000736 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000736 1 O10 O2 BMRB bmse000736 1 C7 C3 BMRB bmse000736 1 C9 C4 BMRB bmse000736 1 C6 C5 BMRB bmse000736 1 C4 C6 BMRB bmse000736 1 C5 C7 BMRB bmse000736 1 C3 C8 BMRB bmse000736 1 C1 C9 BMRB bmse000736 1 C8 C10 BMRB bmse000736 1 C2 C11 BMRB bmse000736 1 H21 H12 BMRB bmse000736 1 H19 H13 BMRB bmse000736 1 H20 H14 BMRB bmse000736 1 H18 H15 BMRB bmse000736 1 H12 H16 BMRB bmse000736 1 H13 H17 BMRB bmse000736 1 H14 H18 BMRB bmse000736 1 H17 H19 BMRB bmse000736 1 H16 H20 BMRB bmse000736 1 H15 H21 BMRB bmse000736 1 O11 O11 ALATIS bmse000736 1 O10 O10 ALATIS bmse000736 1 C7 C7 ALATIS bmse000736 1 C9 C9 ALATIS bmse000736 1 C6 C6 ALATIS bmse000736 1 C4 C4 ALATIS bmse000736 1 C5 C5 ALATIS bmse000736 1 C3 C3 ALATIS bmse000736 1 C1 C1 ALATIS bmse000736 1 C8 C8 ALATIS bmse000736 1 C2 C2 ALATIS bmse000736 1 H21 H21 ALATIS bmse000736 1 H19 H19 ALATIS bmse000736 1 H20 H20 ALATIS bmse000736 1 H18 H18 ALATIS bmse000736 1 H12 H12 ALATIS bmse000736 1 H13 H13 ALATIS bmse000736 1 H14 H14 ALATIS bmse000736 1 H17 H17 ALATIS bmse000736 1 H16 H16 ALATIS bmse000736 1 H15 H15 ALATIS bmse000736 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 O11 C9 bmse000736 1 2 covalent SING O11 C8 bmse000736 1 3 covalent DOUB O10 C8 bmse000736 1 4 covalent DOUB C7 C6 bmse000736 1 5 covalent SING C7 C4 bmse000736 1 6 covalent SING C7 C1 bmse000736 1 7 covalent SING C9 C6 bmse000736 1 8 covalent DOUB C9 C5 bmse000736 1 9 covalent SING C6 H21 bmse000736 1 10 covalent DOUB C4 C3 bmse000736 1 11 covalent SING C4 H19 bmse000736 1 12 covalent SING C5 C3 bmse000736 1 13 covalent SING C5 H20 bmse000736 1 14 covalent SING C3 H18 bmse000736 1 15 covalent SING C1 H12 bmse000736 1 16 covalent SING C1 H13 bmse000736 1 17 covalent SING C1 H14 bmse000736 1 18 covalent SING C8 C2 bmse000736 1 19 covalent SING C2 H17 bmse000736 1 20 covalent SING C2 H16 bmse000736 1 21 covalent SING C2 H15 bmse000736 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 67406 cid 3-methylphenylacetate 'matching entry' bmse000736 1 no PubChem 87314483 sid 3-methylphenylacetate 'matching entry' bmse000736 1 no PubChem 24877836 sid 3-methylphenylacetate 'matching entry' bmse000736 1 no PubChem 12310192 sid 3-methylphenylacetate 'matching entry' bmse000736 1 no PubChem 10387899 sid 3-methylphenylacetate 'matching entry' bmse000736 1 no PubChem 594111 sid 3-methylphenylacetate 'matching entry' bmse000736 1 no 'CAS Registry' 122-46-3 'registry number' 3-methylphenylacetate 'matching entry' bmse000736 1 no ChEBI CHEBI:615755 ? 3-methylphenylacetate 'matching entry' bmse000736 1 no NMRShiftDB 10025063 ? 3-methylphenylacetate 'matching entry' bmse000736 1 no ZINC ZINC04284473 ? 3-methylphenylacetate 'matching entry' bmse000736 1 no NIST 200315570 ? 3-methylphenylacetate 'matching entry' bmse000736 1 yes MMCD cq_17577 ? 3-methylphenylacetate 'matching entry' bmse000736 1 yes MDL MFCD00041910 ? 3-methylphenylacetate 'matching entry' bmse000736 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 bmse000736 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000736 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3-methylphenylacetate 'natural abundance' 1 $3-methylphenylacetate Solute 100 mM n/a 3-methylphenylacetate n/a bmse000736 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000736 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000736 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000736 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000736 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 bmse000736 _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 7.4 pH bmse000736 1 temperature 298 K bmse000736 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000736 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000736 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000736 1 Processing bmse000736 1 'Data analysis' bmse000736 1 'Peak picking' bmse000736 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000736 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000736 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000736 2 Processing bmse000736 2 'Data analysis' bmse000736 2 'Peak picking' bmse000736 2 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 bmse000736 _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 bmse000736 _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 bmse000736 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000736 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000736 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000736 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000736 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 bmse000736 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000736 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000736 1 stop_ save_