Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
SMILES CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
InChI Key LJOQGZACKSYWCH-LHHVKLHASA-N
Molecular Formula C20H26N2O2
Exact Mass 326.433 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LJOQGZACKSYWCH-LHHVKLHASA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LJOQGZACKSYWCH-LHHVKLHASA-N/CHMO0000595
Version
Author Johannes Liermann
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-12-02
Related Molecule
  • (S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    91503 PubChem
    15074648 PubChem: Thomson Pharma
    PA166301762 PharmGKB
    1435-55-8 ACToR
    PD012072 ProbesDrugs
    500488 eMolecules
    SCHEMBL308961 SureChEMBL
    ZINC000003977899 ZINC
    DTXSID50862110 EPA CompTox Dashboard
    CHEMBL531472 ChEMBL
    HY-B0997 MedChemExpress
    TEKBUI CCDC
    8P68XPY4HG FDA SRS
    DB15300 DrugBank
    889 DrugCentral
    The data in this table is sourced from UniChem at EBI.