Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
SMILES CCC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1
InChI Key DQDAYGNAKTZFIW-UHFFFAOYSA-N
Molecular Formula C18H16O3
Exact Mass 280.318 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DQDAYGNAKTZFIW-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/DQDAYGNAKTZFIW-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-01-30
Related Molecule
  • 4-hydroxy-3-(1-phenylpropyl)chromen-2-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00946 drugbank
    CHEBI:50438 chebi
    CHEMBL1465 chembl
    29392123 surechembl
    43031 surechembl
    54680692 pubchem
    Q08SIO485D fdasrs
    6839 gtopdb
    PD009625 probes_and_drugs
    108254 brenda
    36316 brenda
    HMDB0015081 hmdb
    DTXSID5023459 comptox
    NCT00528671 clinicaltrials
    NCT00586287 clinicaltrials
    NCT00895505 clinicaltrials
    NCT01164046 clinicaltrials
    NCT01339819 clinicaltrials
    NCT01352702 clinicaltrials
    NCT01812200 clinicaltrials
    NCT01849666 clinicaltrials
    NCT02066662 clinicaltrials
    NCT02256683 clinicaltrials
    NCT02591225 clinicaltrials
    NCT02872649 clinicaltrials
    NCT02933697 clinicaltrials
    NCT03463317 clinicaltrials
    Molport-005-935-554 molport
    2138 drugcentral
    768 bindingdb
    The data in this table is sourced from UniChem at EBI.