Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C13H10O7S/c1-17-12-10-8(5-6-19-10)13(21(15,16)18-2)7-3-4-9(14)20-11(7)12/h3-6H,1-2H3
SMILES COc1c2oc(=O)ccc2c(c2c1occ2)S(=O)(=O)OC
InChI Key OOZVUKBFPMPBOF-UHFFFAOYSA-N
Exact Mass 310.279 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OOZVUKBFPMPBOF-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/OOZVUKBFPMPBOF-UHFFFAOYSA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-07-10

Start time : 10:04:42 UTC

Creator : Po-Chung Chien

Label : PCC-979

ID : 148227

Solvent : CDCl3

Temperature : 296.875 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
CHEMBL1290233 chembl
49846019 pubchem
The data in this table is sourced from UniChem at EBI.