Dataset

distortionless enhancement with polarization transfer (DEPT)

Chemical Information

InChI	InChI=1S/C90H50NS21.CHF3O3S/c1-91-32-30-49(31-33-91)77-42-54(61-18-21-66(100-61)82-47-55(62-19-22-64(101-62)78-43-50(57-10-2-34-92-57)84(107-78)70-14-6-38-96-70)89(111-82)75-28-25-67(104-75)80-45-52(59-12-4-36-94-59)86(109-80)72-16-8-40-98-72)88(106-77)74-27-24-69(103-74)83-48-56(63-20-23-65(102-63)79-44-51(58-11-3-35-93-58)85(108-79)71-15-7-39-97-71)90(112-83)76-29-26-68(105-76)81-46-53(60-13-5-37-95-60)87(110-81)73-17-9-41-99-73;2-1(3,4)8(5,6)7/h2-48H,1H3;(H,5,6,7)/q+1;/p-1
SMILES	FC(S(=O)(=O)[O-])(F)F.C[n+]1ccc(cc1)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	XONBHTJVTAFJBY-UHFFFAOYSA-M
Exact Mass	1967.801 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XONBHTJVTAFJBY-UHFFFAOYSA-M/CHMO0000596
License URL
Source	https://www.chemotion-repository.net/inchikey/XONBHTJVTAFJBY-UHFFFAOYSA-M/CHMO0000596
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-11
Related Molecule

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	Date : 2025-11-17 Start time : 16:55:22 UTC Creator : Sylvia Vanderheiden-Schroen Label : ComP-26088 ID : 355381 Solvent : None Temperature : 297.99821059517 K K Puls programme : deptsp90 Number of scans : 256 Instrument : Avance NEO 400 Name : TopSpin

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