Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C14H17NO5S/c1-14(2,3)20-13(16)15-11-8-6-5-7-10(11)9-12(15)21(17,18)19-4/h5-9H,1-4H3
SMILES COS(=O)(=O)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
InChI Key VQQOCYBKBUZIEI-UHFFFAOYSA-N
Exact Mass 311.353 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VQQOCYBKBUZIEI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VQQOCYBKBUZIEI-UHFFFAOYSA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
  • nfdi4chem-mol1461 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-09-10

    Start time : 14:22:00 UTC

    Creator : Po-Chung Chien

    Label : PCC-772

    ID : 148020

    Solvent : CDCl3

    Temperature : 295.902 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    177807919 pubchem
    The data in this table is sourced from UniChem at EBI.