Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C17H13NO3/c1-18-14-10-6-5-9-13(14)15(11-16(18)19)21-17(20)12-7-3-2-4-8-12/h2-11H,1H3
SMILES O=C(c1ccccc1)Oc1cc(=O)n(c2c1cccc2)C
InChI Key PWOZFWCPCCAGPJ-UHFFFAOYSA-N
Molecular Formula C17H13NO3
Exact Mass 279.290 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PWOZFWCPCCAGPJ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/PWOZFWCPCCAGPJ-UHFFFAOYSA-N/CHMO0000595
Version
Author Jonas Klopf
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-06
Related Molecule
  • (1-methyl-2-oxoquinolin-4-yl) benzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2020-09-02

    Start time : 20:07:03 UTC

    Creator : Ulrich Schatzschneider

    Label : USC-4

    ID : 135124

    Solvent : DMSO

    Temperature : 298.2566 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Name : TopSpin

    Version : 3.6.2

    Data-Source Molecule ID Data-Source
    MCULE-1923186459 Mcule
    DTXSID40383001 EPA CompTox Dashboard
    ZINC000002573012 ZINC
    78859-83-3 ACToR
    2786127 PubChem
    The data in this table is sourced from UniChem at EBI.