Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:13:02.733170
MetadataModified 2024-09-23T09:22:37.227350
MetadataPublished 2024-04-09
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : CCP-3705dmso

Date : 20240219

Start time : 17.14 h

Instrument : spect

Label : CCP-3535

ID : 293506

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : CCP-3705

Date : 20240219

Start time : 14.45 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
156485 ChEBI
ZINC000001648213 ZINC
J1.590C Nikkaji
HMDB0244164 Human Metabolome Database
DCACON CCDC
15146581 PubChem: Thomson Pharma
534-07-6 ACToR
10793 PubChem
478315 eMolecules
CB3853746 ChemicalBook
47695 Brenda
UFH8559WS5 FDA SRS
10020692 NMRShiftDB
SCHEMBL30570 SureChEMBL
MCULE-2048636813 Mcule
The data in this table is sourced from UniChem at EBI.