Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C10H7NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h1-7H
SMILES O=Cc1ccc2c(n1)cccc2
InChI Key WPYJKGWLDJECQD-UHFFFAOYSA-N
Exact Mass 157.169 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WPYJKGWLDJECQD-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/WPYJKGWLDJECQD-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-09
Related Molecule
  • quinoline-2-carbaldehyde
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-05-23

    starting time : 20:38:44 UTC

    creator : Simone Gräßle

    label : CCP-3706

    id : 369527

    Solvent : CDCl3

    temperature : 297.99297067781 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL1235569 chembl
    230838 surechembl
    4060701 surechembl
    79619 pubchem
    PD220794 probes_and_drugs
    ABAKEV CCDC
    58056 brenda
    Molport-000-142-285 molport
    The data in this table is sourced from UniChem at EBI.