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/C8H7ClINO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
SMILES ClCC(=O)Nc1ccc(cc1)I
InChI Key WIUVQCIRRAAPAX-UHFFFAOYSA-N
Molecular Formula C8H7ClINO
Exact Mass 295.505 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WIUVQCIRRAAPAX-UHFFFAOYSA-N/NMR/13C/CDCl3/100
License URL
Source https://www.chemotion-repository.net/inchikey/WIUVQCIRRAAPAX-UHFFFAOYSA-N/NMR/13C/CDCl3/100
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:41:42.906312
MetadataModified 2024-09-07T12:04:56.151205
MetadataPublished 2014-05-27
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL2320435 SureChEMBL
99220395 PubChem: Thomson Pharma
735792 PubChem
CHEMBL1171687 ChEMBL
857933 eMolecules
DTXSID20352831 EPA CompTox Dashboard
CB2773049 ChemicalBook
ZINC000000152932 ZINC
MCULE-7532914467 Mcule
J1.589.940I Nikkaji
MolPort-000-396-057 MolPort
The data in this table is sourced from UniChem at EBI.