Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C40H20S9/c1-5-32(41-18-1)30-23-27(48-39(30)35-7-3-20-43-35)11-9-25-13-15-34(46-25)29-17-22-45-38(29)37-16-14-26(47-37)10-12-28-24-31(33-6-2-19-42-33)40(49-28)36-8-4-21-44-36/h1-8,13-24H
SMILES	c1sc(c(c1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1
InChI Key	DSRWNCZKHLFRBU-UHFFFAOYSA-N
Exact Mass	789.172 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DSRWNCZKHLFRBU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/DSRWNCZKHLFRBU-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 : 2025-11-29 Start time : 11:31:23 UTC Creator : Sylvia Vanderheiden-Schroen Label : ComP-26284 ID : 355150 Solvent : CDCl3 Temperature : 298.001414430355 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
102166915	pubchem
The data in this table is sourced from UniChem at EBI.