Dataset

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

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/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/LSEMEOJNEIYMKR-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 : 2025-11-01 starting time : 03:31:23 UTC creator : Sylvia Vanderheiden-Schroen label : ComP-26137 id : 355066 Solvent : CDCl3 temperature : 298.06692836854 K PULPROG : hsqcedetgp number of scans : 2 scans 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.