Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3
SMILES COC(=O)c1cc(c(s1)c1ccc(s1)c1cc(c(s1)c1ccc(s1)I)c1ccc(s1)I)c1ccc(s1)c1cc(c(s1)c1ccc(s1)I)c1ccc(s1)I
InChI Key AVWRTTOFVZGILY-UHFFFAOYSA-N
Exact Mass 1302.751 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/AVWRTTOFVZGILY-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/AVWRTTOFVZGILY-UHFFFAOYSA-N/CHMO0000595
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-11-15

Start time : 15:23:50 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-26084

ID : 355385

Solvent : CDCl3

Temperature : 298.003480454914 K K

Puls programme : zgpg30

Number of scans : 4096

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177747880 pubchem
The data in this table is sourced from UniChem at EBI.