Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H5NO2.K/c10-7-5-3-1-2-4-6(5)8(11)9-7;/h1-4H,(H,9,10,11);/q;+1/p-1
SMILES O=C1[N-]C(=O)c2c1cccc2.[K+]
InChI Key FYRHIOVKTDQVFC-UHFFFAOYSA-M
Molecular Formula C8H4KNO2
Exact Mass 185.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/FYRHIOVKTDQVFC-UHFFFAOYSA-M/CHMO0001148
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-01
Related Molecule
  • potassium;3-oxoisoindol-1-olate
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    title : CCP-3707 DMSO

    date : 20240608

    starting time : 22.35 h

    label : JAL-45

    id : 118089

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:233325 chebi
    CHEMBL3183390 chembl
    30464238 surechembl
    9230 surechembl
    23691984 pubchem
    3356745 pubchem
    X6KKA27DIL fdasrs
    Molport-001-783-283 molport
    Molport-039-062-962 molport
    The data in this table is sourced from UniChem at EBI.