data_bmse011115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011115 _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/bmse011115 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011115 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. . bmse011115 2 Christian Richter C. . bmse011115 3 Till Kuehn T. . bmse011115 4 Kamal Azzaoui K. . bmse011115 5 Marcel Blommers M. J.J. bmse011115 6 Rebecca 'Del Conte' R. . bmse011115 7 Marco Fragai M. . bmse011115 8 Nils Trieloff N. . bmse011115 9 Peter Schmieder P. . bmse011115 10 Marc Nazare M. . bmse011115 11 Edgar Specker E. . bmse011115 12 Vladimir Ivanov V. . bmse011115 13 Hartmut Oschkinat H. . bmse011115 14 Lucia Banci L. . bmse011115 15 Harald Schwalbe H. . bmse011115 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 7 bmse011115 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 original author bmse011115 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011115.sdf sdf na 'Structure Definition File' bmse011115 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011115 _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. . bmse011115 1 2 Christian Richter C. . bmse011115 1 3 Till Kuehn T. . bmse011115 1 4 Kamal Azzaoui K. . bmse011115 1 5 Marcel Blommers M. J.J. bmse011115 1 6 Rebecca 'Del Conte' R. . bmse011115 1 7 Marco Fragai M. . bmse011115 1 8 Nils Trieloff N. . bmse011115 1 9 Peter Schmieder P. . bmse011115 1 10 Marc Nazare M. . bmse011115 1 11 Edgar Specker E. . bmse011115 1 12 Vladimir Ivanov V. . bmse011115 1 13 Hartmut Oschkinat H. . bmse011115 1 14 Lucia Banci L. . bmse011115 1 15 Harald Schwalbe H. . bmse011115 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011115 _Assembly.ID 1 _Assembly.Name 1-(2-ethylpyrazol-3-yl)-N-methylmethanamine;dihydrochloride _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 Z2856434839 1 $entity_1 yes native no no bmse011115 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 Z2856434839 C1 C bmse011115 1 2 1 1 1 1 Z2856434839 C2 C bmse011115 1 3 1 1 1 1 Z2856434839 C3 C bmse011115 1 4 1 1 1 1 Z2856434839 C4 C bmse011115 1 5 1 1 1 1 Z2856434839 C5 C bmse011115 1 6 1 1 1 1 Z2856434839 C6 C bmse011115 1 7 1 1 1 1 Z2856434839 C7 C bmse011115 1 8 1 1 1 1 Z2856434839 N8 N bmse011115 1 9 1 1 1 1 Z2856434839 N9 N bmse011115 1 10 1 1 1 1 Z2856434839 N10 N bmse011115 1 11 1 1 1 1 Z2856434839 H11 H bmse011115 1 12 1 1 1 1 Z2856434839 H12 H bmse011115 1 13 1 1 1 1 Z2856434839 H13 H bmse011115 1 14 1 1 1 1 Z2856434839 H14 H bmse011115 1 15 1 1 1 1 Z2856434839 H15 H bmse011115 1 16 1 1 1 1 Z2856434839 H16 H bmse011115 1 17 1 1 1 1 Z2856434839 H17 H bmse011115 1 18 1 1 1 1 Z2856434839 H18 H bmse011115 1 19 1 1 1 1 Z2856434839 H19 H bmse011115 1 20 1 1 1 1 Z2856434839 H20 H bmse011115 1 21 1 1 1 1 Z2856434839 H21 H bmse011115 1 22 1 1 1 1 Z2856434839 H22 H bmse011115 1 23 1 1 1 1 Z2856434839 H23 H bmse011115 1 24 1 1 1 1 Z2856434839 Cl24 Cl bmse011115 1 25 1 1 1 1 Z2856434839 H25 H bmse011115 1 26 1 1 1 1 Z2856434839 Cl26 Cl bmse011115 1 27 1 1 1 1 Z2856434839 H27 H bmse011115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011115 _Entity.ID 1 _Entity.Name 1-(2-ethylpyrazol-3-yl)-N-methylmethanamine;dihydrochloride _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z2856434839 _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 212.12009999999987 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 Z2856434839 $chem_comp_1 bmse011115 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 bmse011115 _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 bmse011115 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 bmse011115 _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' bmse011115 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 bmse011115 _Chem_comp.ID Z2856434839 _Chem_comp.Provenance iNEXT _Chem_comp.Name 1-(2-ethylpyrazol-3-yl)-N-methylmethanamine;dihydrochloride _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 12 _Chem_comp.InChI_code InChI=1S/C7H13N3.2ClH/c1-3-10-7(6-8-2)4-5-9-10;;/h4-5,8H,3,6H2,1-2H3;2*1H _Chem_comp.Synonyms P2_C03 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C7H15Cl2N3 _Chem_comp.Formula_weight 212.12009999999987 _Chem_comp.Formula_mono_iso_wt_nat 211.064302855 _Chem_comp.Formula_mono_iso_wt_13C 218.08778672100001 _Chem_comp.Formula_mono_iso_wt_15N 214.055407534 _Chem_comp.Formula_mono_iso_wt_13C_15N 221.07889140000003 _Chem_comp.Image_file_name bmse011115.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011115.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 Cl.Cl.N1=CC=C(N1CC)CNC SMILES Bruker_TopSpin_FBS na bmse011115 Z2856434839 CCn1nccc1CNC.Cl.Cl SMILES_CANONICAL RDKit 2017.09.3 bmse011115 Z2856434839 CCn1nccc1CNC.Cl.Cl SMILES_ISOMERIC RDKit 2017.09.3 bmse011115 Z2856434839 CCn1nccc1CNC.Cl.Cl SMILES RDKit 2017.09.3 bmse011115 Z2856434839 CNCc1ccnn1CC.Cl.Cl SMILES_CANONICAL OpenBabel 2.3.2 bmse011115 Z2856434839 CNCc1ccnn1CC.Cl.Cl SMILES OpenBabel 2.3.2 bmse011115 Z2856434839 InChI=1S/C7H13N3.2ClH/c1-3-10-7(6-8-2)4-5-9-10;;/h4-5,8H,3,6H2,1-2H3;2*1H InChI OpenBabel 2.3.2 bmse011115 Z2856434839 RWPKUHJOQQDSOB-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011115 Z2856434839 InChI=1S/C7H13N3.2ClH/c1-3-10-7(6-8-2)4-5-9-10;;/h4-5,8H,3,6H2,1-2H3;2*1H InChI ALATIS na bmse011115 Z2856434839 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 bmse011115 Z2856434839 C2 C N 0 no 2 bmse011115 Z2856434839 C3 C N 0 no 3 bmse011115 Z2856434839 C4 C N 0 yes 4 bmse011115 Z2856434839 C5 C N 0 yes 5 bmse011115 Z2856434839 C6 C N 0 no 6 bmse011115 Z2856434839 C7 C N 0 yes 7 bmse011115 Z2856434839 N8 N N 0 no 8 bmse011115 Z2856434839 N9 N N 0 yes 9 bmse011115 Z2856434839 N10 N N 0 yes 10 bmse011115 Z2856434839 H11 H N 0 no 11 bmse011115 Z2856434839 H12 H N 0 no 12 bmse011115 Z2856434839 H13 H N 0 no 13 bmse011115 Z2856434839 H14 H N 0 no 14 bmse011115 Z2856434839 H15 H N 0 no 15 bmse011115 Z2856434839 H16 H N 0 no 16 bmse011115 Z2856434839 H17 H N 0 no 17 bmse011115 Z2856434839 H18 H N 0 no 18 bmse011115 Z2856434839 H19 H N 0 no 19 bmse011115 Z2856434839 H20 H N 0 no 20 bmse011115 Z2856434839 H21 H N 0 no 21 bmse011115 Z2856434839 H22 H N 0 no 22 bmse011115 Z2856434839 H23 H N 0 no 23 bmse011115 Z2856434839 Cl24 Cl N 0 no 24 bmse011115 Z2856434839 H25 H N 0 no 25 bmse011115 Z2856434839 Cl26 Cl N 0 no 26 bmse011115 Z2856434839 H27 H N 0 no 27 bmse011115 Z2856434839 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C12 C1 bmse011115 Z2856434839 author C11 C2 bmse011115 Z2856434839 author C10 C3 bmse011115 Z2856434839 author C4 C4 bmse011115 Z2856434839 author C5 C5 bmse011115 Z2856434839 author C6 C6 bmse011115 Z2856434839 author C2 C7 bmse011115 Z2856434839 author N7 N8 bmse011115 Z2856434839 author N3 N9 bmse011115 Z2856434839 author N1 N10 bmse011115 Z2856434839 author H27 H11 bmse011115 Z2856434839 author H26 H12 bmse011115 Z2856434839 author H25 H13 bmse011115 Z2856434839 author H22 H14 bmse011115 Z2856434839 author H24 H15 bmse011115 Z2856434839 author H23 H16 bmse011115 Z2856434839 author H20 H17 bmse011115 Z2856434839 author H21 H18 bmse011115 Z2856434839 author H13 H19 bmse011115 Z2856434839 author H14 H20 bmse011115 Z2856434839 author H15 H21 bmse011115 Z2856434839 author H16 H22 bmse011115 Z2856434839 author H17 H23 bmse011115 Z2856434839 author Cl8 Cl24 bmse011115 Z2856434839 author H18 H25 bmse011115 Z2856434839 author Cl9 Cl26 bmse011115 Z2856434839 author H19 H27 bmse011115 Z2856434839 ALATIS C1 C1 bmse011115 Z2856434839 ALATIS C2 C2 bmse011115 Z2856434839 ALATIS C3 C3 bmse011115 Z2856434839 ALATIS C4 C4 bmse011115 Z2856434839 ALATIS C5 C5 bmse011115 Z2856434839 ALATIS C6 C6 bmse011115 Z2856434839 ALATIS C7 C7 bmse011115 Z2856434839 ALATIS N8 N8 bmse011115 Z2856434839 ALATIS N9 N9 bmse011115 Z2856434839 ALATIS N10 N10 bmse011115 Z2856434839 ALATIS H11 H11 bmse011115 Z2856434839 ALATIS H12 H12 bmse011115 Z2856434839 ALATIS H13 H13 bmse011115 Z2856434839 ALATIS H14 H14 bmse011115 Z2856434839 ALATIS H15 H15 bmse011115 Z2856434839 ALATIS H16 H16 bmse011115 Z2856434839 ALATIS H17 H17 bmse011115 Z2856434839 ALATIS H18 H18 bmse011115 Z2856434839 ALATIS H19 H19 bmse011115 Z2856434839 ALATIS H20 H20 bmse011115 Z2856434839 ALATIS H21 H21 bmse011115 Z2856434839 ALATIS H22 H22 bmse011115 Z2856434839 ALATIS H23 H23 bmse011115 Z2856434839 ALATIS Cl24 Cl24 bmse011115 Z2856434839 ALATIS H25 H25 bmse011115 Z2856434839 ALATIS Cl26 Cl26 bmse011115 Z2856434839 ALATIS H27 H27 bmse011115 Z2856434839 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 C4 C5 yes N 1 bmse011115 Z2856434839 2 covalent AROM C4 C7 yes N 2 bmse011115 Z2856434839 3 covalent AROM C5 N9 yes N 3 bmse011115 Z2856434839 4 covalent AROM C7 N10 yes N 4 bmse011115 Z2856434839 5 covalent AROM N9 N10 yes N 5 bmse011115 Z2856434839 6 covalent SING C1 C3 no N 6 bmse011115 Z2856434839 7 covalent SING C1 H11 no N 7 bmse011115 Z2856434839 8 covalent SING C1 H12 no N 8 bmse011115 Z2856434839 9 covalent SING C1 H13 no N 9 bmse011115 Z2856434839 10 covalent SING C2 N8 no N 10 bmse011115 Z2856434839 11 covalent SING C2 H14 no N 11 bmse011115 Z2856434839 12 covalent SING C2 H15 no N 12 bmse011115 Z2856434839 13 covalent SING C2 H16 no N 13 bmse011115 Z2856434839 14 covalent SING C3 N10 no N 14 bmse011115 Z2856434839 15 covalent SING C3 H17 no N 15 bmse011115 Z2856434839 16 covalent SING C3 H18 no N 16 bmse011115 Z2856434839 17 covalent SING C4 H19 no N 17 bmse011115 Z2856434839 18 covalent SING C5 H20 no N 18 bmse011115 Z2856434839 19 covalent SING C6 C7 no N 19 bmse011115 Z2856434839 20 covalent SING C6 H21 no N 20 bmse011115 Z2856434839 21 covalent SING C6 H22 no N 21 bmse011115 Z2856434839 22 covalent SING N8 C6 no N 22 bmse011115 Z2856434839 23 covalent SING N8 H23 no N 23 bmse011115 Z2856434839 24 covalent SING Cl24 H25 no N 24 bmse011115 Z2856434839 25 covalent SING Cl26 H27 no N 25 bmse011115 Z2856434839 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011115 _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 Z2856434839 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011115 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011115 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011115 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011115 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011115 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011115 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011115 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 bmse011115 _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 bmse011115 1 pressure 1 . atm bmse011115 1 temperature 298 0.1 K bmse011115 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011115 _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/ bmse011115 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011115 1 'peak picking' bmse011115 1 processing bmse011115 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 bmse011115 _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 bmse011115 _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 bmse011115 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/ bmse011115 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011115 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011115 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011115 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011115 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 bmse011115 _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 bmse011115 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 bmse011115 _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 bmse011115 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 bmse011115 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011115 1 2 bmse011115 1 3 bmse011115 1 4 bmse011115 1 5 bmse011115 1 6 bmse011115 1 7 bmse011115 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 4.6500 SUP bmse011115 1 2 1 4.1369 q_1H bmse011115 1 3 1 6.4332 d_1H_Q1 bmse011115 1 4 1 7.5375 d_1H bmse011115 1 5 1 2.6027 DMSO bmse011115 1 6 1 2.7147 Imp2 bmse011115 1 7 1 1.3008 t_4H bmse011115 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 0.0000 bmse011115 1 2 2 1 7.2993 bmse011115 1 3 3 1 1.5406 bmse011115 1 4 4 1 1.5406 bmse011115 1 5 5 1 1.9257 bmse011115 1 6 6 1 1.7606 bmse011115 1 7 7 1 7.3726 bmse011115 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011115 1 2 bmse011115 1 3 bmse011115 1 4 bmse011115 1 5 bmse011115 1 6 bmse011115 1 7 bmse011115 1 8 bmse011115 1 9 bmse011115 1 10 bmse011115 1 11 bmse011115 1 12 bmse011115 1 13 bmse011115 1 14 bmse011115 1 15 bmse011115 1 16 bmse011115 1 17 bmse011115 1 18 bmse011115 1 19 bmse011115 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 4.6500 bmse011115 1 2 1 4.1186 bmse011115 1 3 1 4.1307 bmse011115 1 4 1 4.1428 bmse011115 1 5 1 4.1551 bmse011115 1 6 1 6.4319 bmse011115 1 7 1 6.4345 bmse011115 1 8 1 7.5362 bmse011115 1 9 1 7.5388 bmse011115 1 10 1 2.5963 bmse011115 1 11 1 2.5996 bmse011115 1 12 1 2.6029 bmse011115 1 13 1 2.6060 bmse011115 1 14 1 2.6091 bmse011115 1 15 1 2.7133 bmse011115 1 16 1 2.7162 bmse011115 1 17 1 1.2885 bmse011115 1 18 1 1.3008 bmse011115 1 19 1 1.3130 bmse011115 1 stop_ save_