Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DSRWNCZKHLFRBU-UHFFFAOYSA-N/CHMO0001148
License URL
Source	https://www.chemotion-repository.net/inchikey/DSRWNCZKHLFRBU-UHFFFAOYSA-N/CHMO0001148
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-11
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear multiple bond coherence
Measurement Variables	date : 2025-12-01 starting time : 16:53:04 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-26284 id : 355150 Solvent : CDCl3 temperature : 297.988808686308 K PULPROG : hmbcgpndqf number of scans : 8 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
102166915	PubChem
J2.804.273F	Nikkaji
The data in this table is sourced from UniChem at EBI.