Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

InChI	InChI=1S/C36H20S9/c1-5-25(37-15-1)33-19-21(35(44-33)31-7-3-17-39-31)23-9-11-27(41-23)29-13-14-30(43-29)28-12-10-24(42-28)22-20-34(26-6-2-16-38-26)45-36(22)32-8-4-18-40-32/h1-20H
SMILES	c1csc(c1)c1sc(cc1c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1cccs1
InChI Key	CTJGDMFZSJCPGG-UHFFFAOYSA-N
Exact Mass	741.129 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CTJGDMFZSJCPGG-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/CTJGDMFZSJCPGG-UHFFFAOYSA-N/CHMO0001146
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-11
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	date : 2025-11-25 starting time : 23:26:57 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-24434 id : 355577 Solvent : None temperature : 298.069024335484 K PULPROG : hsqcedetgp number of scans : 2 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
177747866	pubchem
The data in this table is sourced from UniChem at EBI.