Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C20H26O3S2/c1-14(2)17-10-9-15(3)13-18(17)23-25(21,22)20-12-11-19(24-20)16-7-5-4-6-8-16/h4-8,11-12,14-15,17-18H,9-10,13H2,1-3H3/t15-,17+,18-/m1/s1
SMILES C[C@@H]1CC[C@H]([C@@H](C1)OS(=O)(=O)c1ccc(s1)c1ccccc1)C(C)C
InChI Key XZXXZNJYVMOGQN-BPQIPLTHSA-N
Exact Mass 378.549 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XZXXZNJYVMOGQN-BPQIPLTHSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/XZXXZNJYVMOGQN-BPQIPLTHSA-N/CHMO0000593
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
  • nfdi4chem-mol2466 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-11-19

    Starting time : 10:33:43 UTC

    Creator : Po-Chung Chien

    label : PCC-898

    id : 148146

    Solvent used for referencing : CDCl3

    temperature : 295.8723 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.