Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

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 CHMO:0000593
    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
    CHEMBL235504 ChEMBL
    11323 Guide to Pharmacology
    DTXSID60181763 EPA CompTox Dashboard
    ZINC000001580384 ZINC
    22860 BindingDB
    HMDB0244054 Human Metabolome Database
    251710 Brenda
    MEJWED CCDC
    J699.413J Nikkaji
    MCULE-6208792454 Mcule
    72810 PubChem
    SCHEMBL460433 SureChEMBL
    10019323 NMRShiftDB
    CB2499459 ChemicalBook
    8JD7KXA2W0 FDA SRS
    15121165 PubChem: Thomson Pharma
    27318-90-7 ACToR
    PD133998 ProbesDrugs
    515036 eMolecules
    The data in this table is sourced from UniChem at EBI.