Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C22H22O4S2/c1-5-25-21(23)19-11-17(13(3)27-19)15-7-9-16(10-8-15)18-12-20(28-14(18)4)22(24)26-6-2/h7-12H,5-6H2,1-4H3
SMILES CCOC(=O)c1cc(c(s1)C)c1ccc(cc1)c1cc(sc1C)C(=O)OCC
InChI Key VBRXSYWNZWFBAQ-UHFFFAOYSA-N
Molecular Formula C22H22O4S2
Exact Mass 414.538 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VBRXSYWNZWFBAQ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VBRXSYWNZWFBAQ-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-08-07
Related Molecule
  • ethyl 4-[4-(5-ethoxycarbonyl-2-methylthiophen-3-yl)phenyl]-5-methylthiophene-2-carboxylate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    146681766 pubchem
    The data in this table is sourced from UniChem at EBI.