Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C41H28OS8/c1-21-5-9-25(43-21)29-13-17-33(47-29)37-38(34-18-14-30(48-34)26-10-6-22(2)44-26)40(36-20-16-32(50-36)28-12-8-24(4)46-28)41(42)39(37)35-19-15-31(49-35)27-11-7-23(3)45-27/h5-20H,1-4H3
SMILES Cc1ccc(s1)c1ccc(s1)C1=C(c2ccc(s2)c2ccc(s2)C)C(=O)C(=C1c1ccc(s1)c1ccc(s1)C)c1ccc(s1)c1ccc(s1)C
InChI Key MBFFLPDXDDXWBW-UHFFFAOYSA-N
Exact Mass 793.180 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MBFFLPDXDDXWBW-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/MBFFLPDXDDXWBW-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 : 2025-10-10

Start time : 05:22:54 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : SVS-4028

ID : 390075

Solvent : CDCl3

Temperature : 297.998809442868 K K

Puls programme : zgpg30

Number of scans : 4096

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177747858 pubchem
The data in this table is sourced from UniChem at EBI.