Dataset

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

Chemical Information

InChI	InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3
SMILES	CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)C=C(C#N)C#N)C=C(C#N)C#N)CC
InChI Key	WFUIZUUECRFDES-UHFFFAOYSA-N
Exact Mass	650.922 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WFUIZUUECRFDES-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/WFUIZUUECRFDES-UHFFFAOYSA-N/CHMO0001146
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-11-19
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	date : 2025-10-14 starting time : 11:02:07 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-26175 id : 355202 Solvent : CDCl3 temperature : 298.06357482143 K PULPROG : hsqcedetgp number of scans : 2 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
J3.412.944D	Nikkaji
122399997	PubChem
The data in this table is sourced from UniChem at EBI.