Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C16H11N3O2/c20-16(21)11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H,(H,20,21)
SMILES OC(=O)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI Key ZYTWXMBGOUJDHJ-UHFFFAOYSA-N
Molecular Formula C16H11N3O2
Exact Mass 277.277 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZYTWXMBGOUJDHJ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZYTWXMBGOUJDHJ-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-01
Related Molecule
  • 2,6-dipyridin-2-ylpyridine-4-carboxylic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-3671

    Date : 20231129

    Start time : 6.01 h

    Label : CCP-3501

    ID : 285732

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL863317 SureChEMBL
    CB1128028 ChemicalBook
    DTXSID40376418 EPA CompTox Dashboard
    J1.148.275I Nikkaji
    ZINC000002599106 ZINC
    16571942 PubChem: Thomson Pharma
    2762749 PubChem
    The data in this table is sourced from UniChem at EBI.