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/C6H3Br2F/c7-4-2-1-3-5(8)6(4)9/h1-3H
SMILES Brc1cccc(c1F)Br
InChI Key GPPYYGWYUFOWSR-UHFFFAOYSA-N
Exact Mass 253.894 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GPPYYGWYUFOWSR-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/GPPYYGWYUFOWSR-UHFFFAOYSA-N/CHMO0000595
Version
Author André Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:26:06.050072
MetadataModified 2024-09-23T09:23:10.385094
MetadataPublished 2024-05-15
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : AJ-CCP-3091

Date : 20231208

Start time : 16.08 h

Instrument : spect

Label : CCP-2934

ID : 231139

Solvent : chloroform-D1 (CDCl3)

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : AJ-CCP-2294

Date : 20231209

Start time : 3.48 h

Instrument : spect

Label : CCP-2934

ID : 231139

Solvent : DMSO

Data-Source Molecule ID Data-Source
36771642 eMolecules
14071460 PubChem
SCHEMBL362461 SureChEMBL
CB72609389 ChemicalBook
ZINC000071792119 ZINC
DTXSID10555435 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.