Dataset

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

Chemical Information

InChI	InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3
SMILES	CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)C1=CC(=C(C#N)C#N)CCC1)C1=CC(=C(C#N)C#N)CCC1)CC
InChI Key	XGUASKPOXJBESL-UHFFFAOYSA-N
Exact Mass	783.124 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XGUASKPOXJBESL-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/XGUASKPOXJBESL-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 : 16:03:09 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-26174 id : 355203 Solvent : CDCl3 temperature : 298.030638198028 K PULPROG : hsqcedetgp number of scans : 2 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
122399998	pubchem
The data in this table is sourced from UniChem at EBI.