Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Information

InChI	InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)
SMILES	OC(=O)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1
InChI Key	HXMGAWQWWGPJEO-UHFFFAOYSA-N
Exact Mass	1770.623 g/mol

Data and Resources

• 1H--13C heteronuclear multiple bond coherence...HTML
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• 1h13c-heteronuclear...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HXMGAWQWWGPJEO-UHFFFAOYSA-N/CHMO0001148
License URL
Source	https://www.chemotion-repository.net/inchikey/HXMGAWQWWGPJEO-UHFFFAOYSA-N/CHMO0001148
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-11
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear multiple bond coherence
Measurement Variables	date : 2025-11-14 starting time : 13:43:04 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-26083 id : 355386 Solvent : None temperature : 297.995725377222 K PULPROG : hmbcgpndqf number of scans : 8 scans instrument : Avance NEO 400 Name : TopSpin

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