Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)\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/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001150
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:13:11.524167
MetadataModified 2024-09-23T09:22:38.476613
MetadataPublished 2024-04-09
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : CCP-3705

date : 20240219

starting time : 16.35 h

instrument : spect

label : CCP-3535

id : 293506

Solvent : chloroform-D1 (CDCl3)

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