Dataset

heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)

Chemical Info

InChI	InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2
SMILES	c1ccc2c(c1)n(c1ccc(cc1)c1ccc(s1)c1cc3CCc4ccc(CCc1cc3)cc4c1ccc(s1)c1ccc(cc1)n1c3ccccc3c3c1cccc3)c1c2cccc1
InChI Key	WHSOXNXKLMPMCN-UHFFFAOYSA-N
Molecular Formula	C60H42N2S2
Exact Mass	855.119 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WHSOXNXKLMPMCN-UHFFFAOYSA-N/CHMO0001071
License URL
Source	https://www.chemotion-repository.net/inchikey/WHSOXNXKLMPMCN-UHFFFAOYSA-N/CHMO0001071
Version
Author	Steffen Otterbach
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:57:00.204494
MetadataModified	2024-09-08T01:57:00.204500
MetadataPublished	2023-11-13

Field	Value
Measurement Technique	heteronuclear single quantum coherence total correlation spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
169408875	PubChem
The data in this table is sourced from UniChem at EBI.