Dataset

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

Chemical Information

InChI	InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3
SMILES	CCCCCCc1cc(sc1c1cc(c(s1)C=C(C#N)C#N)CCCCCC)c1cc2c(-c3c(C42c2ccccc2N(c2c4cccc2)c2ccccc2)cc(s3)c2cc(c(s2)c2cc(c(s2)C=C(C#N)C#N)CCCCCC)CCCCCC)s1
InChI Key	LRFGDPUZSYQNSA-UHFFFAOYSA-N
Exact Mass	1236.806 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LRFGDPUZSYQNSA-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/LRFGDPUZSYQNSA-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 : 2025-08-23 starting time : 02:36:43 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-27881 id : 354419 Solvent : CDCl3 temperature : 298.024559893891 K PULPROG : hsqcedetgp number of scans : 2 scans instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
No additional information available for this Dataset.