Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

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-LHHVKLHASA-N
Molecular Formula C20H24N2O2
Exact Mass 324.417 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LOUPRKONTZGTKE-LHFMAAMQSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/LOUPRKONTZGTKE-LHFMAAMQSA-N/CHMO0001148
Version
Author Johannes Liermann
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-31
Related Molecule
  • (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00908 drugbank
    CHEBI:28593 chebi
    QDN rcsb_pdb
    CHEMBL1294 chembl
    15943 surechembl
    15944 surechembl
    29373489 surechembl
    441074 pubchem
    ITX08688JL fdasrs
    QDN pdbe
    PD002895 probes_and_drugs
    BOMDUC CCDC
    145069 brenda
    145983 brenda
    229835 brenda
    229836 brenda
    4861 brenda
    HMDB0015044 hmdb
    Molport-003-804-058 molport
    2346 drugcentral
    50121975 bindingdb
    The data in this table is sourced from UniChem at EBI.