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/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
SMILES Nc1cc(cc(c1N)Cl)C(F)(F)F
InChI Key NVNLHLRVSHJKBN-UHFFFAOYSA-N
Exact Mass 210.584 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NVNLHLRVSHJKBN-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NVNLHLRVSHJKBN-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:12:49.616275
MetadataModified 2024-09-23T09:22:35.323785
MetadataPublished 2024-03-21
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 4096

Title : SG-V4074 HPLC

Date : 20240111

Start time : 23.09 h

Instrument : spect

Label : SG-3472

ID : 288864

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CB6238696 ChemicalBook
DTXSID90352828 EPA CompTox Dashboard
MCULE-6698513159 Mcule
ZINC000000152845 ZINC
SCHEMBL904486 SureChEMBL
194656 ChEBI
735784 PubChem
132915-80-1 ACToR
716742 eMolecules
The data in this table is sourced from UniChem at EBI.