Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/KCALAFIVPCAXJI-UHFFFAOYSA-N/CHMO0000595
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 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-08-13

    Start time : 14:03:50 UTC

    Creator : Fabian Schönle

    Label : CCP-3741

    ID : 383758

    Solvent : CDCl3

    Temperature : 298.000845525042 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-08-13

    Start time : 09:17:20 UTC

    Creator : Fabian Schönle

    Label : CCP-3741

    ID : 383758

    Solvent : DMSO

    Temperature : 298.000546101193 K K

    Puls programme : zgpg30

    Number of scans : 1024

    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
    Molport-002-720-727 molport
    22860 bindingdb
    The data in this table is sourced from UniChem at EBI.