Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
SMILES Cc1ccc2c(n1)c1nc(C)ccc1cc2
InChI Key IYRGXJIJGHOCFS-UHFFFAOYSA-N
Molecular Formula C14H12N2
Exact Mass 208.258 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IYRGXJIJGHOCFS-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/IYRGXJIJGHOCFS-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-29
Related Molecule
  • 2,9-dimethyl-1,10-phenanthroline
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : CCP-1636

    date : 20240123

    starting time : 23.31 h

    label : CCP-1548

    id : 138786

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:91222 chebi
    CHEMBL375781 chembl
    124563 surechembl
    29367091 surechembl
    29639703 surechembl
    65237 pubchem
    8E7D2SH3BV fdasrs
    PD011780 probes_and_drugs
    QQQACY CCDC
    16736 brenda
    178102 brenda
    43051 brenda
    4845 brenda
    98136 brenda
    HMDB0255520 hmdb
    Molport-001-786-869 molport
    64740 bindingdb
    The data in this table is sourced from UniChem at EBI.