Dataset

distortionless enhancement with polarization transfer (DEPT)

Chemical Information

InChI	InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3
SMILES	CCCCCCC(=O)c1cc(sc1C=C(C#N)C#N)I
InChI Key	LSEMEOJNEIYMKR-UHFFFAOYSA-N
Exact Mass	398.262 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LSEMEOJNEIYMKR-UHFFFAOYSA-N/CHMO0000596
License URL
Source	https://www.chemotion-repository.net/inchikey/LSEMEOJNEIYMKR-UHFFFAOYSA-N/CHMO0000596
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 : 2025-11-01 Start time : 02:53:48 UTC Creator : Sylvia Vanderheiden-Schroen Label : ComP-26137 ID : 355066 Solvent : CDCl3 Temperature : 298.001414430355 K K Puls programme : deptsp90 Number of scans : 256 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
177693370	pubchem
The data in this table is sourced from UniChem at EBI.