Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C7H9ClN2/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,9-10H2,1H3
SMILES Cc1cc(N)c(c(c1)Cl)N
InChI Key UPFHQANNMQQOJI-UHFFFAOYSA-N
Molecular Formula C7H9ClN2
Exact Mass 156.613 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UPFHQANNMQQOJI-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/UPFHQANNMQQOJI-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-15
Related Molecule
  • 3-chloro-5-methylbenzene-1,2-diamine
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : SG-V4085 (17-60)

    date : 20240126

    starting time : 4.46 h

    label : SG-3492

    id : 291369

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL5505433 SureChEMBL
    ZINC000059684263 ZINC
    31262487 eMolecules
    23131917 PubChem
    The data in this table is sourced from UniChem at EBI.