data_bmse000896 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000896 _Entry.Title acetonitrile _Entry.Version_type update _Entry.Submission_date 2011-12-23 _Entry.Accession_date 2011-12-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-12-23 _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.Details ? _Entry.BMRB_internal_directory_name acetonitrile loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dan Bearden D. ? ? bmse000896 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 ? "National Institute of Standards and Technology, Hollings Marine Laboratory" NIST bmse000896 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-01-05 2011-12-23 original BMRB "Original spectra from Birmingham" bmse000896 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 134228463 to database loop" bmse000896 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000896 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000896 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000896 1 2 T. Barrett T. ? ? bmse000896 1 3 D. Benson D. A. ? bmse000896 1 4 S. Bryant S. H. ? bmse000896 1 5 K. Canese K. ? ? bmse000896 1 6 V. Chetvenin V. ? ? bmse000896 1 7 D. Church D. M. ? bmse000896 1 8 M. DiCuccio M. ? ? bmse000896 1 9 R. Edgar R. ? ? bmse000896 1 10 S. Federhen S. ? ? bmse000896 1 11 L. Geer L. Y. ? bmse000896 1 12 W. Helmberg W. ? ? bmse000896 1 13 Y. Kapustin Y. ? ? bmse000896 1 14 D. Kenton D. L. ? bmse000896 1 15 O. Khovayko O. ? ? bmse000896 1 16 D. Lipman D. J. ? bmse000896 1 17 T. Madden T. L. ? bmse000896 1 18 D. Maglott D. R. ? bmse000896 1 19 J. Ostell J. ? ? bmse000896 1 20 K. Pruitt K. D. ? bmse000896 1 21 G. Schuler G. D. ? bmse000896 1 22 L. Schriml L. M. ? bmse000896 1 23 E. Sequeira E. ? ? bmse000896 1 24 S. Sherry S. T. ? bmse000896 1 25 K. Sirotkin K. ? ? bmse000896 1 26 A. Souvorov A. ? ? bmse000896 1 27 G. Starchenko G. ? ? bmse000896 1 28 T. Suzek T. O. ? bmse000896 1 29 R. Tatusov R. ? ? bmse000896 1 30 T. Tatusova T. A. ? bmse000896 1 31 L. Bagner L. ? ? bmse000896 1 32 E. Yaschenko E. ? ? bmse000896 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000896 _Assembly.ID 1 _Assembly.Name acetonitrile _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 acetonitrile 1 $acetonitrile yes native no no ? ? ? bmse000896 1 stop_ save_ save_acetonitrile _Entity.Sf_category entity _Entity.Sf_framecode acetonitrile _Entity.Entry_ID bmse000896 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name acetonitrile _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 bmse000896 1 stop_ save_ 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 bmse000896 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $acetonitrile . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000896 1 stop_ save_ 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 bmse000896 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $acetonitrile . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000896 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000896 _Chem_comp.ID 1 _Chem_comp.Name acetonitrile _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000826 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C2H3N/c1-2-3/h1H3 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H3 N' _Chem_comp.Formula_weight 41.05192 _Chem_comp.Formula_mono_iso_wt_nat 41.0265491015 _Chem_comp.Formula_mono_iso_wt_13C 43.0332587771 _Chem_comp.Formula_mono_iso_wt_15N 42.0235839947 _Chem_comp.Formula_mono_iso_wt_13C_15N 44.0302936703 _Chem_comp.Image_file_name standards/acetonitrile/lit/6342.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/acetonitrile/lit/6342.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Acetonitrile synonym bmse000896 1 Cyanomethane synonym bmse000896 1 "Methyl cyanide" synonym bmse000896 1 "Methane, cyano-" synonym bmse000896 1 "Acetonitril [German, Dutch]" synonym bmse000896 1 ACN synonym bmse000896 1 "Methylkyanid [Czech]" synonym bmse000896 1 "Cyanure de methyl" synonym bmse000896 1 "Acetonitrile [UN1648] [Flammable liquid]" synonym bmse000896 1 Methanecarbonitrile synonym bmse000896 1 "Cyanure de methyl [French]" synonym bmse000896 1 Methylkyanid synonym bmse000896 1 Ethanenitrile synonym bmse000896 1 "Ethyl nitrile" synonym bmse000896 1 Acetonitril synonym bmse000896 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 acetonitrile PUBCHEM_IUPAC_NAME bmse000896 1 acetonitrile PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000896 1 acetonitrile PUBCHEM_IUPAC_OPENEYE_NAME bmse000896 1 acetonitrile PUBCHEM_IUPAC_CAS_NAME bmse000896 1 ethanenitrile PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000896 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC#N bmse000896 1 isomeric CC#N bmse000896 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N ? ? ? ? 3.7320 0.5000 bmse000896 1 C2 C ? ? ? ? 2.0000 -0.5000 bmse000896 1 C3 C ? ? ? ? 2.8660 0.0000 bmse000896 1 H4 H ? ? ? ? 1.6900 0.0369 bmse000896 1 H5 H ? ? ? ? 1.4631 -0.8100 bmse000896 1 H6 H ? ? ? ? 2.3100 -1.0369 bmse000896 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 ? bmse000896 1 C2 C2 ? bmse000896 1 C3 C3 ? bmse000896 1 H4 H4 ? bmse000896 1 H5 H5 ? bmse000896 1 H6 H6 ? bmse000896 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent TRIP N1 C3 ? bmse000896 1 2 covalent SING C2 C3 ? bmse000896 1 3 covalent SING C2 H4 ? bmse000896 1 4 covalent SING C2 H5 ? bmse000896 1 5 covalent SING C2 H6 ? bmse000896 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 134228463 sid ? acetonitrile ? "matching entry" ? bmse000896 1 yes PDB CCN "Chemical Component" ? acetonitrile ? "matching entry" ? bmse000896 1 yes PubChem 6342 cid ? acetonitrile ? "matching entry" ? bmse000896 1 yes CAS 75-05-8 ? ? acetonitrile ? "matching entry" ? bmse000896 1 yes PubChem 24856425 sid ? acetonitrile ? "matching entry" ? bmse000896 1 yes "MDL number" MFCD00001878 ? ? acetonitrile ? "matching entry" ? bmse000896 1 yes "Beilstein Registry Number" 741857 ? ? acetonitrile ? "matching entry" ? bmse000896 1 yes "EC Number" 200-835-2 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no PubChem 10325034 sid ? acetonitrile ? "matching entry" ? bmse000896 1 no PubChem 149285 sid ? acetonitrile ? "matching entry" ? bmse000896 1 no PubChem 589859 sid ? acetonitrile ? "matching entry" ? bmse000896 1 no PubChem 29214797 sid ? acetonitrile ? "matching entry" ? bmse000896 1 no "CAS Registry" 75-05-8 "registry number" ? acetonitrile ? "matching entry" ? bmse000896 1 no "CAS Registry" 54841-72-4 "registry number" ? acetonitrile ? "matching entry" ? bmse000896 1 no Sigma-Aldrich 271004_ALDRICH ? ? acetonitrile ? "matching entry" ? bmse000896 1 no ChEBI CHEBI:38472 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no HSDB 42 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no ChemIDplus 000075058 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no KEGG NCI-C60822 "compound ID" ? acetonitrile ? "matching entry" ? bmse000896 1 no EINECS 200-835-2 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no CCRIS 1628 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no NMRShiftDB 10017065 ? ? acetonitrile ? "matching entry" ? bmse000896 1 no NIST 29064593 ? ? acetonitrile ? "matching entry" ? bmse000896 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 bmse000896 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000896 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 acetonitrile "natural abundance" 1 $acetonitrile ? Solute 20 ? ? mM ? sigma acetonitrile ? bmse000896 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000896 1 3 "sodium phosphate" ? ? ? ? Buffer 200 ? ? mM ? ? ? ? bmse000896 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000896 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000896 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000896 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000896 1 temperature 298 ? K bmse000896 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000896 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000896 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000896 1 Processing bmse000896 1 "Data analysis" bmse000896 1 "Peak picking" bmse000896 1 stop_ save_ save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000896 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000896 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Serial_number ? _NMR_spectrometer_probe.Diameter 5 _NMR_spectrometer_probe.Rotor_length ? _NMR_spectrometer_probe.Rotor_composition ? _NMR_spectrometer_probe.Internal_volume ? loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000896 1 stop_ save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000896 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "2D J-resolved 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000896 1 2 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000896 1 3 "1D 1H, NOESY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000896 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/acetonitrile/nmr/bmse000896/1H_1H_JRES/ "Time-domain (raw spectral data)" ? bmse000896 1 1 standards/acetonitrile/nmr/bmse000896/spectra_png/1H_1H_JRES/00.png "Spectral image" ? bmse000896 1 1 standards/acetonitrile/nmr/bmse000896/spectra_png/1H_1H_JRES/01.png "Spectral image" ? bmse000896 1 2 standards/acetonitrile/nmr/bmse000896/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000896 1 2 standards/acetonitrile/nmr/bmse000896/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000896 1 2 standards/acetonitrile/nmr/bmse000896/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000896 1 3 standards/acetonitrile/nmr/bmse000896/1H_NOESY/ "Time-domain (raw spectral data)" ? bmse000896 1 3 standards/acetonitrile/nmr/bmse000896/spectra_png/1H_NOESY/00.png "Spectral image" ? bmse000896 1 stop_ save_ 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 bmse000896 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000896 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000896 1 stop_ save_