Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-
SMILES	CCCCc1c2-c3ccc4c(n3)c3nc(-c5sc(c(c5CCCC)CCCC)C#CC#Cc5sc(-c6nc7c8nc(-c9sc(C#CC#Cc(c1CCCC)s2)c(CCCC)c9CCCC)ccc8ccc7cc6)c(c5CCCC)CCCC)ccc3cc4
InChI Key	CTFNDTHOKWBWIW-UOUCAVKCSA-N
Exact Mass	1229.810 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-11-19
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-11-08 Start time : 13:43:27 UTC Creator : Sylvia Vanderheiden-Schroen Label : ComP-24727 ID : 355734 Solvent : CDCl3 Temperature : 297.999887368725 K K Puls programme : zgpg30 Number of scans : 4096 Instrument : Avance NEO 400 Name : TopSpin

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