Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
SMILES Cc1cccc(n1)C(=O)C
InChI Key FPQMUQPPAYCAME-UHFFFAOYSA-N
Molecular Formula C8H9NO
Exact Mass 135.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-01-30
Related Molecule
  • 1-(6-methylpyridin-2-yl)ethanone
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : CCP-3815

    date : 20250129

    starting time : 15.05 h

    label : CCP-3633

    id : 341691

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    179151 ChEBI
    6940-57-4 ACToR
    6216333 eMolecules
    HMDB0037072 Human Metabolome Database
    CB1769607 ChemicalBook
    SCHEMBL247491 SureChEMBL
    138872 PubChem
    ZINC000001690027 ZINC
    J2.275.815B Nikkaji
    DTXSID90219528 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.