Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)
SMILES O=C(c1ccccc1I)Nc1ccccc1
InChI Key LJOZMWRYMKECFF-UHFFFAOYSA-N
Molecular Formula C13H10INO
Exact Mass 323.129 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LJOZMWRYMKECFF-UHFFFAOYSA-N/NMR/1H/CDCl3/250.1
License URL
Source https://www.chemotion-repository.net/inchikey/LJOZMWRYMKECFF-UHFFFAOYSA-N/NMR/1H/CDCl3/250.1
Version
Author Nicole Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:38:20.724215
MetadataModified 2024-09-07T12:53:48.890927
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
BOL PDBe
CHEMBL1357627 ChEMBL
509554 eMolecules
CB9379271 ChemicalBook
DTXSID7041623 EPA CompTox Dashboard
ZINC000000061524 ZINC
C18907 KEGG Ligand
217144 Brenda
27195 PubChem
PD056651 ProbesDrugs
993ANP6B3R FDA SRS
16585621 PubChem: Thomson Pharma
15310-01-7 ACToR
82052 ChEBI
SCHEMBL18736 SureChEMBL
J9.997J Nikkaji
MCULE-6478095492 Mcule
JIMNAX CCDC
The data in this table is sourced from UniChem at EBI.