Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C13H15NO4S/c1-9(15)14-11(12(16)18-2)8-19-13(17)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,15)
SMILES COC(=O)C(NC(=O)C)CSC(=O)c1ccccc1
InChI Key ZRVOQODFFUWOCD-UHFFFAOYSA-N
Molecular Formula C13H15NO4S
Exact Mass 281.327 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZRVOQODFFUWOCD-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZRVOQODFFUWOCD-UHFFFAOYSA-N/CHMO0000595
Version
Author Jonas Klopf
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-07
Related Molecule
  • methyl 2-acetamido-3-benzoylsulfanylpropanoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2021-08-27

    Start time : 01:34:32 UTC

    Creator : Ulrich Schatzschneider

    Label : USC-6

    ID : 135126

    Solvent : DMSO

    Temperature : 298.1028 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Name : TopSpin

    Version : 3.6.4

    Data-Source Molecule ID Data-Source
    172994578 pubchem
    The data in this table is sourced from UniChem at EBI.