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
    PHENPROCOUMON clinicaltrials
    PHENPROCOUMON rxnorm
    LIQUAMAR clinicaltrials
    768 BindingDB
    2138 DrugCentral
    6839 Guide to Pharmacology
    J5.733I Nikkaji
    HY-A0145 MedChemExpress
    Q08SIO485D FDA SRS
    DTXSID5023459 EPA CompTox Dashboard
    50438 ChEBI
    CHEMBL1465 ChEMBL
    54680692 PubChem
    PD009625 ProbesDrugs
    DB00946 DrugBank
    SCHEMBL43031 SureChEMBL
    14848717 PubChem: Thomson Pharma
    435-97-2 ACToR
    LSM-45746 LINCS
    HMDB0015081 Human Metabolome Database
    108254 Brenda
    36316 Brenda
    CB1295890 ChemicalBook
    The data in this table is sourced from UniChem at EBI.