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/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/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/LOUPRKONTZGTKE-LHFMAAMQSA-N/CHMO0001146
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 single quantum 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
    DTXSID4023549 comptox
    NCT00000464 clinicaltrials
    NCT00000518 clinicaltrials
    NCT00000556 clinicaltrials
    NCT00021697 clinicaltrials
    NCT00050232 clinicaltrials
    NCT00056524 clinicaltrials
    NCT00540787 clinicaltrials
    NCT00573443 clinicaltrials
    NCT00573443 clinicaltrials
    NCT00789165 clinicaltrials
    NCT01324232 clinicaltrials
    NCT01324232 clinicaltrials
    NCT01460381 clinicaltrials
    NCT01533155 clinicaltrials
    NCT01584440 clinicaltrials
    NCT01712828 clinicaltrials
    NCT01767129 clinicaltrials
    NCT01787747 clinicaltrials
    NCT01873950 clinicaltrials
    NCT01882829 clinicaltrials
    NCT02153502 clinicaltrials
    NCT02171546 clinicaltrials
    NCT02171624 clinicaltrials
    NCT02174835 clinicaltrials
    NCT02176018 clinicaltrials
    NCT02336347 clinicaltrials
    NCT02402595 clinicaltrials
    NCT03381664 clinicaltrials
    NCT03610945 clinicaltrials
    NCT03755778 clinicaltrials
    NCT03854019 clinicaltrials
    NCT03883581 clinicaltrials
    NCT04783753 clinicaltrials
    NCT05444556 clinicaltrials
    NCT05593757 clinicaltrials
    NCT05594602 clinicaltrials
    Molport-003-804-058 molport
    2346 drugcentral
    50121975 bindingdb
    The data in this table is sourced from UniChem at EBI.