data_bmse011539 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011539 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011539 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011539 stop_ 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 Sridhar Sreeramulu S. . bmse011539 2 Christian Richter C. . bmse011539 3 Till Kuehn T. . bmse011539 4 Kamal Azzaoui K. . bmse011539 5 Marcel Blommers M. J.J. bmse011539 6 Rebecca 'Del Conte' R. . bmse011539 7 Marco Fragai M. . bmse011539 8 Nils Trieloff N. . bmse011539 9 Peter Schmieder P. . bmse011539 10 Marc Nazare M. . bmse011539 11 Edgar Specker E. . bmse011539 12 Vladimir Ivanov V. . bmse011539 13 Hartmut Oschkinat H. . bmse011539 14 Lucia Banci L. . bmse011539 15 Harald Schwalbe H. . bmse011539 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 8 bmse011539 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011539 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011539.sdf sdf na 'Structure Definition File' bmse011539 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011539 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011539 1 2 Christian Richter C. . bmse011539 1 3 Till Kuehn T. . bmse011539 1 4 Kamal Azzaoui K. . bmse011539 1 5 Marcel Blommers M. J.J. bmse011539 1 6 Rebecca 'Del Conte' R. . bmse011539 1 7 Marco Fragai M. . bmse011539 1 8 Nils Trieloff N. . bmse011539 1 9 Peter Schmieder P. . bmse011539 1 10 Marc Nazare M. . bmse011539 1 11 Edgar Specker E. . bmse011539 1 12 Vladimir Ivanov V. . bmse011539 1 13 Hartmut Oschkinat H. . bmse011539 1 14 Lucia Banci L. . bmse011539 1 15 Harald Schwalbe H. . bmse011539 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011539 _Assembly.ID 1 _Assembly.Name 5-ethyl-3-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z1350579414 1 $entity_1 yes native no no bmse011539 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z1350579414 C1 C bmse011539 1 2 1 1 1 1 Z1350579414 C2 C bmse011539 1 3 1 1 1 1 Z1350579414 C3 C bmse011539 1 4 1 1 1 1 Z1350579414 C4 C bmse011539 1 5 1 1 1 1 Z1350579414 C5 C bmse011539 1 6 1 1 1 1 Z1350579414 C6 C bmse011539 1 7 1 1 1 1 Z1350579414 C7 C bmse011539 1 8 1 1 1 1 Z1350579414 C8 C bmse011539 1 9 1 1 1 1 Z1350579414 N9 N bmse011539 1 10 1 1 1 1 Z1350579414 N10 N bmse011539 1 11 1 1 1 1 Z1350579414 N11 N bmse011539 1 12 1 1 1 1 Z1350579414 O12 O bmse011539 1 13 1 1 1 1 Z1350579414 H13 H bmse011539 1 14 1 1 1 1 Z1350579414 H14 H bmse011539 1 15 1 1 1 1 Z1350579414 H15 H bmse011539 1 16 1 1 1 1 Z1350579414 H16 H bmse011539 1 17 1 1 1 1 Z1350579414 H17 H bmse011539 1 18 1 1 1 1 Z1350579414 H18 H bmse011539 1 19 1 1 1 1 Z1350579414 H19 H bmse011539 1 20 1 1 1 1 Z1350579414 H20 H bmse011539 1 21 1 1 1 1 Z1350579414 H21 H bmse011539 1 22 1 1 1 1 Z1350579414 H22 H bmse011539 1 23 1 1 1 1 Z1350579414 H23 H bmse011539 1 24 1 1 1 1 Z1350579414 H24 H bmse011539 1 25 1 1 1 1 Z1350579414 H25 H bmse011539 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011539 _Entity.ID 1 _Entity.Name 5-ethyl-3-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1350579414 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 167.20831999999987 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z1350579414 $chem_comp_1 bmse011539 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 bmse011539 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011539 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 bmse011539 _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' bmse011539 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 bmse011539 _Chem_comp.ID Z1350579414 _Chem_comp.Provenance iNEXT _Chem_comp.Name 5-ethyl-3-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 12 _Chem_comp.InChI_code InChI=1S/C8H13N3O/c1-2-7-10-8(11-12-7)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m1/s1 _Chem_comp.Synonyms P6_C08 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C8H13N3O _Chem_comp.Formula_weight 167.20831999999987 _Chem_comp.Formula_mono_iso_wt_nat 167.105862051 _Chem_comp.Formula_mono_iso_wt_13C 175.13270075500003 _Chem_comp.Formula_mono_iso_wt_15N 170.09696673000002 _Chem_comp.Formula_mono_iso_wt_13C_15N 178.12380543400005 _Chem_comp.Image_file_name bmse011539.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011539.sdf _Chem_comp.Struct_file_format sdf 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 N=1OC(=NC1C2NCCC2)CC SMILES Bruker_TopSpin_FBS na bmse011539 Z1350579414 CCc1nc(C2CCCN2)no1 SMILES_CANONICAL RDKit 2017.09.3 bmse011539 Z1350579414 CCc1nc(C2CCCN2)no1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011539 Z1350579414 CCc1nc(C2CCCN2)no1 SMILES RDKit 2017.09.3 bmse011539 Z1350579414 CCc1onc(n1)[C@H]1CCCN1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011539 Z1350579414 CCc1onc(n1)[C@H]1CCCN1 SMILES OpenBabel 2.3.2 bmse011539 Z1350579414 InChI=1S/C8H13N3O/c1-2-7-10-8(11-12-7)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m1/s1 InChI OpenBabel 2.3.2 bmse011539 Z1350579414 PQCIDCRGPNBLBJ-ZCFIWIBFSA-N InChI_KEY OpenBabel 2.3.2 bmse011539 Z1350579414 InChI=1S/C8H13N3O/c1-2-7-10-8(11-12-7)6-4-3-5-9-6/h6,9H,2-5H2,1H3/t6-/m1/s1 InChI ALATIS na bmse011539 Z1350579414 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011539 Z1350579414 C2 C N 0 no 2 bmse011539 Z1350579414 C3 C N 0 no 3 bmse011539 Z1350579414 C4 C N 0 no 4 bmse011539 Z1350579414 C5 C N 0 no 5 bmse011539 Z1350579414 C6 C N 0 no 6 bmse011539 Z1350579414 C7 C N 0 yes 7 bmse011539 Z1350579414 C8 C N 0 yes 8 bmse011539 Z1350579414 N9 N N 0 no 9 bmse011539 Z1350579414 N10 N N 0 yes 10 bmse011539 Z1350579414 N11 N N 0 yes 11 bmse011539 Z1350579414 O12 O N 0 yes 12 bmse011539 Z1350579414 H13 H N 0 no 13 bmse011539 Z1350579414 H14 H N 0 no 14 bmse011539 Z1350579414 H15 H N 0 no 15 bmse011539 Z1350579414 H16 H N 0 no 16 bmse011539 Z1350579414 H17 H N 0 no 17 bmse011539 Z1350579414 H18 H N 0 no 18 bmse011539 Z1350579414 H19 H N 0 no 19 bmse011539 Z1350579414 H20 H N 0 no 20 bmse011539 Z1350579414 H21 H N 0 no 21 bmse011539 Z1350579414 H22 H N 0 no 22 bmse011539 Z1350579414 H23 H N 0 no 23 bmse011539 Z1350579414 H24 H N 0 no 24 bmse011539 Z1350579414 H25 H N 0 no 25 bmse011539 Z1350579414 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C11 C1 bmse011539 Z1350579414 author C8 C2 bmse011539 Z1350579414 author C12 C3 bmse011539 Z1350579414 author C10 C4 bmse011539 Z1350579414 author C9 C5 bmse011539 Z1350579414 author C6 C6 bmse011539 Z1350579414 author C4 C7 bmse011539 Z1350579414 author C2 C8 bmse011539 Z1350579414 author N7 N9 bmse011539 Z1350579414 author N1 N10 bmse011539 Z1350579414 author N3 N11 bmse011539 Z1350579414 author O5 O12 bmse011539 Z1350579414 author H22 H13 bmse011539 Z1350579414 author H23 H14 bmse011539 Z1350579414 author H21 H15 bmse011539 Z1350579414 author H15 H16 bmse011539 Z1350579414 author H16 H17 bmse011539 Z1350579414 author H24 H18 bmse011539 Z1350579414 author H25 H19 bmse011539 Z1350579414 author H19 H20 bmse011539 Z1350579414 author H20 H21 bmse011539 Z1350579414 author H17 H22 bmse011539 Z1350579414 author H18 H23 bmse011539 Z1350579414 author H13 H24 bmse011539 Z1350579414 author H14 H25 bmse011539 Z1350579414 ALATIS C1 C1 bmse011539 Z1350579414 ALATIS C2 C2 bmse011539 Z1350579414 ALATIS C3 C3 bmse011539 Z1350579414 ALATIS C4 C4 bmse011539 Z1350579414 ALATIS C5 C5 bmse011539 Z1350579414 ALATIS C6 C6 bmse011539 Z1350579414 ALATIS C7 C7 bmse011539 Z1350579414 ALATIS C8 C8 bmse011539 Z1350579414 ALATIS N9 N9 bmse011539 Z1350579414 ALATIS N10 N10 bmse011539 Z1350579414 ALATIS N11 N11 bmse011539 Z1350579414 ALATIS O12 O12 bmse011539 Z1350579414 ALATIS H13 H13 bmse011539 Z1350579414 ALATIS H14 H14 bmse011539 Z1350579414 ALATIS H15 H15 bmse011539 Z1350579414 ALATIS H16 H16 bmse011539 Z1350579414 ALATIS H17 H17 bmse011539 Z1350579414 ALATIS H18 H18 bmse011539 Z1350579414 ALATIS H19 H19 bmse011539 Z1350579414 ALATIS H20 H20 bmse011539 Z1350579414 ALATIS H21 H21 bmse011539 Z1350579414 ALATIS H22 H22 bmse011539 Z1350579414 ALATIS H23 H23 bmse011539 Z1350579414 ALATIS H24 H24 bmse011539 Z1350579414 ALATIS H25 H25 bmse011539 Z1350579414 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C7 N10 yes N 1 bmse011539 Z1350579414 2 covalent AROM C8 N10 yes N 2 bmse011539 Z1350579414 3 covalent AROM N11 C8 yes N 3 bmse011539 Z1350579414 4 covalent AROM O12 C7 yes N 4 bmse011539 Z1350579414 5 covalent AROM O12 N11 yes N 5 bmse011539 Z1350579414 6 covalent SING C1 C2 no N 6 bmse011539 Z1350579414 7 covalent SING C1 H13 no N 7 bmse011539 Z1350579414 8 covalent SING C1 H14 no N 8 bmse011539 Z1350579414 9 covalent SING C1 H15 no N 9 bmse011539 Z1350579414 10 covalent SING C2 C7 no N 10 bmse011539 Z1350579414 11 covalent SING C2 H16 no N 11 bmse011539 Z1350579414 12 covalent SING C2 H17 no N 12 bmse011539 Z1350579414 13 covalent SING C3 C4 no N 13 bmse011539 Z1350579414 14 covalent SING C3 H18 no N 14 bmse011539 Z1350579414 15 covalent SING C3 H19 no N 15 bmse011539 Z1350579414 16 covalent SING C4 C6 no N 16 bmse011539 Z1350579414 17 covalent SING C4 H20 no N 17 bmse011539 Z1350579414 18 covalent SING C4 H21 no N 18 bmse011539 Z1350579414 19 covalent SING C5 C3 no N 19 bmse011539 Z1350579414 20 covalent SING C5 N9 no N 20 bmse011539 Z1350579414 21 covalent SING C5 H22 no N 21 bmse011539 Z1350579414 22 covalent SING C5 H23 no N 22 bmse011539 Z1350579414 23 covalent SING C6 C8 no N 23 bmse011539 Z1350579414 24 covalent SING C6 H24 no N 24 bmse011539 Z1350579414 25 covalent SING N9 C6 no N 25 bmse011539 Z1350579414 26 covalent SING N9 H25 no N 26 bmse011539 Z1350579414 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011539 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z1350579414 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011539 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011539 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011539 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011539 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011539 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011539 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011539 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 bmse011539 _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 6.0 ? pH bmse011539 1 pressure 1 . atm bmse011539 1 temperature 298 0.1 K bmse011539 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011539 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011539 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011539 1 'peak picking' bmse011539 1 processing bmse011539 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011539 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 bmse011539 _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 $spectrometer_Bruker bmse011539 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011539 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011539 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011539 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011539 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011539 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011539 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011539 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011539 _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 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011539 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_topspin bmse011539 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011539 1 2 bmse011539 1 3 bmse011539 1 4 bmse011539 1 6 bmse011539 1 7 bmse011539 1 8 bmse011539 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.9184 8_m bmse011539 1 2 1 2.1297 10,12_m bmse011539 1 3 1 2.4714 10_m_Q2 bmse011539 1 4 1 1.2700 11_dd_Q1 bmse011539 1 5 1 2.6030 DMSO bmse011539 1 6 1 3.4350 9_m bmse011539 1 7 1 4.6500 SUP bmse011539 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 7.6294 bmse011539 1 2 2 1 110.2897 bmse011539 1 3 3 1 3.9859 bmse011539 1 4 4 1 7.5927 bmse011539 1 5 4 1 7.5927 bmse011539 1 6 5 1 1.9532 bmse011539 1 7 6 1 3.4741 bmse011539 1 8 7 1 0.0000 bmse011539 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011539 1 2 bmse011539 1 3 bmse011539 1 4 bmse011539 1 5 bmse011539 1 6 bmse011539 1 7 bmse011539 1 8 bmse011539 1 9 bmse011539 1 10 bmse011539 1 11 bmse011539 1 12 bmse011539 1 13 bmse011539 1 14 bmse011539 1 15 bmse011539 1 16 bmse011539 1 17 bmse011539 1 18 bmse011539 1 19 bmse011539 1 20 bmse011539 1 21 bmse011539 1 22 bmse011539 1 23 bmse011539 1 24 bmse011539 1 25 bmse011539 1 26 bmse011539 1 27 bmse011539 1 28 bmse011539 1 29 bmse011539 1 30 bmse011539 1 31 bmse011539 1 32 bmse011539 1 33 bmse011539 1 34 bmse011539 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 2.9375 bmse011539 1 2 1 2.9249 bmse011539 1 3 1 2.9120 bmse011539 1 4 1 2.8994 bmse011539 1 5 1 2.2216 bmse011539 1 6 1 2.0379 bmse011539 1 7 1 2.5013 bmse011539 1 8 1 2.4922 bmse011539 1 9 1 2.4881 bmse011539 1 10 1 2.4793 bmse011539 1 11 1 2.4707 bmse011539 1 12 1 2.4665 bmse011539 1 13 1 2.4584 bmse011539 1 14 1 2.4535 bmse011539 1 15 1 2.4461 bmse011539 1 16 1 2.4415 bmse011539 1 17 1 1.2826 bmse011539 1 18 1 1.2700 bmse011539 1 19 1 1.2700 bmse011539 1 20 1 1.2573 bmse011539 1 21 1 2.5965 bmse011539 1 22 1 2.6000 bmse011539 1 23 1 2.6031 bmse011539 1 24 1 2.6060 bmse011539 1 25 1 2.6095 bmse011539 1 26 1 3.4553 bmse011539 1 27 1 3.4483 bmse011539 1 28 1 3.4386 bmse011539 1 29 1 3.4360 bmse011539 1 30 1 3.4278 bmse011539 1 31 1 3.4250 bmse011539 1 32 1 3.4190 bmse011539 1 33 1 3.4148 bmse011539 1 34 1 4.6500 bmse011539 1 stop_ save_