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/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H
SMILES Clc1nc2ccccc2nc1Cl
InChI Key SPSSDDOTEZKOOV-UHFFFAOYSA-N
Molecular Formula C8H4Cl2N2
Exact Mass 199.037 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SPSSDDOTEZKOOV-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/SPSSDDOTEZKOOV-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-10-09
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-09-30

starting time : 14:09:29 UTC

creator : Jana Barylko

label : CCP-3062

id : 231267

Solvent : DMSO

temperature : 298.04698674019 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
2213-63-0 ACToR
16143407 PubChem: Thomson Pharma
16659 PubChem
481909 eMolecules
CB5414800 ChemicalBook
MCULE-8035003090 Mcule
SCHEMBL116696 SureChEMBL
20208578 NMRShiftDB
CHEMBL445957 ChEMBL
J48.372I Nikkaji
EGOSOK CCDC
DTXSID1025013 EPA CompTox Dashboard
ZINC000000119521 ZINC
The data in this table is sourced from UniChem at EBI.