Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

Molecular Image
InChI InChI=1S/C12H6N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6H
SMILES O=C1C(=O)c2cccnc2-c2c1cccn2
InChI Key KCALAFIVPCAXJI-UHFFFAOYSA-N
Exact Mass 210.188 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KCALAFIVPCAXJI-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KCALAFIVPCAXJI-UHFFFAOYSA-N/CHMO0000593
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-22
Related Molecule
  • 1,10-phenanthroline-5,6-dione
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-08-12

    starting time : 15:20:06 UTC

    creator : Fabian Schönle

    label : CCP-3741

    id : 383758

    Solvent : DMSO

    temperature : 298.000965294582 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-08-12

    starting time : 15:46:40 UTC

    creator : Fabian Schönle

    label : CCP-3741

    id : 383758

    Solvent : CDCl3

    temperature : 297.999707714415 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEBI:231244 chebi
    CHEMBL235504 chembl
    29419580 surechembl
    460433 surechembl
    72810 pubchem
    8JD7KXA2W0 fdasrs
    11323 gtopdb
    PD133998 probes_and_drugs
    MEJWED CCDC
    251710 brenda
    275312 brenda
    HMDB0244054 hmdb
    DTXSID60181763 comptox
    1,10-Phenanthroline-5,6-dione wikipedia
    Molport-002-720-727 molport
    22860 bindingdb
    The data in this table is sourced from UniChem at EBI.