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/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2
SMILES Oc1ccc2c(c1)CCCC2=O
InChI Key FNSQPQKPPGALFA-UHFFFAOYSA-N
Molecular Formula C10H10O2
Exact Mass 162.185 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FNSQPQKPPGALFA-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/FNSQPQKPPGALFA-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : GH_3470-50-6_DMSO

    date : 20240711

    starting time : 0.50 h

    label : GEH-44

    id : 118695

    Solvent : DMSO

    temperature : 298.0 K

    PULPROG : hmbcetgpl3nd

    number of scans : 4 scans

    instrument : AVIII300

    Data-Source Molecule ID Data-Source
    4679494 PubChem
    MCULE-4459132778 Mcule
    50017515 BindingDB
    CHEMBL3288306 ChEMBL
    J68.590I Nikkaji
    718 PDBe
    ZINC000004108295 ZINC
    DTXSID30405488 EPA CompTox Dashboard
    513762 eMolecules
    3470-50-6 ACToR
    SCHEMBL228128 SureChEMBL
    16081239 PubChem: Thomson Pharma
    CB0302041 ChemicalBook
    The data in this table is sourced from UniChem at EBI.