Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
SMILES C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI Key LOUPRKONTZGTKE-WZBLMQSHSA-N
Molecular Formula C20H24N2O2
Exact Mass 324.417 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LOUPRKONTZGTKE-WZBLMQSHSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/LOUPRKONTZGTKE-WZBLMQSHSA-N/CHMO0000593
Version
Author Johannes Liermann
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-13
Related Molecule
  • (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00468 drugbank
    CHEBI:15854 chebi
    QI9 rcsb_pdb
    CHEMBL170 chembl
    27031 surechembl
    27032 surechembl
    3034034 pubchem
    A7V27PHC7A fdasrs
    PD010011 probes_and_drugs
    BOMDUC CCDC
    2219 brenda
    229837 brenda
    229838 brenda
    HMDB0014611 hmdb
    Molport-000-146-082 molport
    4523 drugcentral
    50367247 bindingdb
    The data in this table is sourced from UniChem at EBI.