Dataset

distortionless enhancement with polarization transfer (DEPT)

dataset for distortionless enhancement with polarization transfer (DEPT)

Chemical Information

molecular Image
InChI InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3
SMILES CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)CC
InChI Key PTMADZRDNYDXTM-UHFFFAOYSA-N
Exact Mass 1316.055 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0000596.1
License URL
Source https://www.chemotion-repository.net/inchikey/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0000596.1
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
Date : 2025-08-24

Start time : 05:00:01 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-27858

ID : 354425

Solvent : CDCl3

Temperature : 297.998959154793 K K

Puls programme : deptsp90

Number of scans : 256

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
16977303 surechembl
118282161 pubchem
The data in this table is sourced from UniChem at EBI.