Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C14H22N2O4S/c1-13(2,3)19-11(17)15-9-7-21-8-10(9)16-12(18)20-14(4,5)6/h7-8H,1-6H3,(H,15,17)(H,16,18)
SMILES O=C(Nc1cscc1NC(=O)OC(C)(C)C)OC(C)(C)C
InChI Key RZTIDQOQMAWXGI-UHFFFAOYSA-N
Exact Mass 314.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RZTIDQOQMAWXGI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/RZTIDQOQMAWXGI-UHFFFAOYSA-N/CHMO0000595
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-08-15

Start time : 23:06:09 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-25224

ID : 355781

Solvent : CDCl3

Temperature : 298.000216734959 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
21794094 PubChem
SCHEMBL1066439 SureChEMBL
J1.321.862E Nikkaji
The data in this table is sourced from UniChem at EBI.