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/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccccc1
InChI Key QDCKVAZDINMMHO-UHFFFAOYSA-N
Exact Mass 244.673 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QDCKVAZDINMMHO-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/QDCKVAZDINMMHO-UHFFFAOYSA-N/CHMO0001146
Version
Author Sarah Wulff
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-06-16

starting time : 21:34:01 UTC

creator : Aleksandra Vranic

label : SAW-26

id : 312095

Solvent : CDCl3

temperature : 298.0243 K

PULPROG : hsqcedetgpsisp2.3

number of scans : 4 scans

instrument : Avance NEO

Name : TopSpin

Data-Source Molecule ID Data-Source
CHEMBL192180 chembl
912515 surechembl
89801 pubchem
NX93J5ZDB7 fdasrs
PD178966 probes_and_drugs
240179 brenda
79582 brenda
41038 bindingdb
41098 bindingdb
41158 bindingdb
41218 bindingdb
41278 bindingdb
51008002 bindingdb
Molport-001-763-274 molport
The data in this table is sourced from UniChem at EBI.