Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
SMILES C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O
InChI Key KMPWYEUPVWOPIM-KODHJQJWSA-N
Molecular Formula C19H22N2O
Exact Mass 294.391 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KMPWYEUPVWOPIM-KODHJQJWSA-N/CHMO0001146.1
License URL
Source https://www.chemotion-repository.net/inchikey/KMPWYEUPVWOPIM-KODHJQJWSA-N/CHMO0001146.1
Version
Author Johannes Liermann
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-11-28
Related Molecule
  • (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    3703 ChEBI
    CHEMBL533841 ChEMBL
    HY-N0173 MedChemExpress
    ZINC000000155697 ZINC
    CINDIN CCDC
    J6.003H Nikkaji
    J1.486.638H Nikkaji
    DTXSID60883396 EPA CompTox Dashboard
    MTBLC3703 Metabolights
    29857 Brenda
    MCULE-2763608867 Mcule
    29536030 eMolecules
    30152443 eMolecules
    DB16831 DrugBank
    101744 PubChem
    16024508 PubChem: Thomson Pharma
    SCHEMBL159532 SureChEMBL
    60032696 NMRShiftDB
    LSM-6591 LINCS
    PD001559 ProbesDrugs
    1U622LRA8Z FDA SRS
    The data in this table is sourced from UniChem at EBI.