Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
SMILES NCc1cccc(c1)CN
InChI Key FDLQZKYLHJJBHD-UHFFFAOYSA-N
Molecular Formula C8H12N2
Exact Mass 136.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FDLQZKYLHJJBHD-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/FDLQZKYLHJJBHD-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-12
Related Molecule
  • [3-(aminomethyl)phenyl]methanamine
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-05-24

    starting time : 06:25:55 UTC

    creator : Simone Gräßle

    label : CCP-3707

    id : 369528

    Solvent : CDCl3

    temperature : 297.996713475924 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    TRJ rcsb_pdb
    CHEMBL384146 chembl
    36008 surechembl
    15133 pubchem
    1E84B9YLJD fdasrs
    Molport-003-930-311 molport
    The data in this table is sourced from UniChem at EBI.