Dataset

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

Chemical Information

InChI	InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H
SMILES	c1ccc(cc1)N1c2ccccc2C2(c3c1cccc3)c1cc(sc1-c1c2cc(s1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
InChI Key	WITPKWREPHZRBQ-UHFFFAOYSA-N
Exact Mass	906.166 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WITPKWREPHZRBQ-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/WITPKWREPHZRBQ-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 : 23:47:21 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-27860 id : 354423 Solvent : CDCl3 temperature : 298.069473471258 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.