Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C40H20S9/c1-5-32(41-18-1)30-23-27(48-39(30)35-7-3-20-43-35)11-9-25-13-15-34(46-25)29-17-22-45-38(29)37-16-14-26(47-37)10-12-28-24-31(33-6-2-19-42-33)40(49-28)36-8-4-21-44-36/h1-8,13-24H
SMILES c1sc(c(c1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1
InChI Key DSRWNCZKHLFRBU-UHFFFAOYSA-N
Exact Mass 789.172 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DSRWNCZKHLFRBU-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/DSRWNCZKHLFRBU-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-12-01

starting time : 16:20:03 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-26284

id : 355150

Solvent : CDCl3

temperature : 298.070611281884 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
102166915 pubchem
The data in this table is sourced from UniChem at EBI.