Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
SMILES c1ccc2c(c1)nccn2
InChI Key XSCHRSMBECNVNS-UHFFFAOYSA-N
Molecular Formula C8H6N2
Exact Mass 130.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/XSCHRSMBECNVNS-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-31
Related Molecule
  • quinoxaline
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14793764 PubChem: Thomson Pharma
    91-19-0 ACToR
    31799-17-4 ACToR
    QM4AR6M6T8 FDA SRS
    7045 PubChem
    489916 eMolecules
    SCHEMBL1974 SureChEMBL
    MCULE-5721421612 Mcule
    CB0737379 ChemicalBook
    15944 Brenda
    C18575 KEGG Ligand
    36616 ChEBI
    CHEMBL39444 ChEMBL
    DTXSID6049432 EPA CompTox Dashboard
    ZINC000000331700 ZINC
    HEYJOK CCDC
    HMDB0257053 Human Metabolome Database
    J4.336B Nikkaji
    10016256 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.