Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C16H18O3S2/c17-21(18,19-14-9-5-2-6-10-14)16-12-11-15(20-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2
SMILES O=S(=O)(c1ccc(s1)c1ccccc1)OC1CCCCC1
InChI Key AGFPFCALPREIDD-UHFFFAOYSA-N
Exact Mass 322.442 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AGFPFCALPREIDD-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/AGFPFCALPREIDD-UHFFFAOYSA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
  • nfdi4chem-mol6678 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-11-14

    Start time : 11:32:01 UTC

    Creator : Po-Chung Chien

    Label : PCC-866

    ID : 148114

    Solvent : CDCl3

    Temperature : 296.7548 K K

    Puls programme : zgpg30

    Number of scans : 128

    Instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    177807898 pubchem
    The data in this table is sourced from UniChem at EBI.