Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
SMILES ClCC(=O)CCl
InChI Key SUNMBRGCANLOEG-UHFFFAOYSA-N
Exact Mass 126.969 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:13:15.878811
MetadataModified 2024-09-23T09:22:38.183100
MetadataPublished 2024-04-09
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hsqcedetgp

number of scans : 2 scans

title : CCP-3705

date : 20240219

starting time : 15.31 h

instrument : spect

label : CCP-3535

id : 293506

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
15146581 PubChem: Thomson Pharma
534-07-6 ACToR
10793 PubChem
J1.590C Nikkaji
10020692 NMRShiftDB
MCULE-2048636813 Mcule
DCACON CCDC
HMDB0244164 Human Metabolome Database
SCHEMBL30570 SureChEMBL
UFH8559WS5 FDA SRS
CB3853746 ChemicalBook
47695 Brenda
ZINC000001648213 ZINC
156485 ChEBI
DTXSID2021577 EPA CompTox Dashboard
CHEMBL1231783 ChEMBL
CHM PDBe
478315 eMolecules
The data in this table is sourced from UniChem at EBI.