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/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
SMILES Cc1c(C=O)nc[nH]1
InChI Key KMWCSNCNHSEXIF-UHFFFAOYSA-N
Exact Mass 110.114 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KMWCSNCNHSEXIF-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KMWCSNCNHSEXIF-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:48:45.114814
MetadataModified 2024-09-23T09:25:01.262118
MetadataPublished 2024-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : JAL-CCP-3696

date : 20240122

starting time : 18.21 h

instrument : spect

label : JAL-1

id : 111197

Solvent : chloroform-D1 (CDCl3)

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : JAL-CCP-3686

date : 20240122

starting time : 18.43 h

instrument : spect

label : JAL-1

id : 111197

Solvent : DMSO

Data-Source Molecule ID Data-Source
J913.373I Nikkaji
CB5342679 ChemicalBook
DTXSID90383814 EPA CompTox Dashboard
ZINC000004807266 ZINC
68282-53-1 ACToR
SCHEMBL632905 SureChEMBL
16373416 PubChem: Thomson Pharma
503963 eMolecules
16105140 PubChem: Thomson Pharma
2795887 PubChem
The data in this table is sourced from UniChem at EBI.