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/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
SMILES Cc1cc(C)c(c(c1)C)N
InChI Key KWVPRPSXBZNOHS-UHFFFAOYSA-N
Exact Mass 135.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KWVPRPSXBZNOHS-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/KWVPRPSXBZNOHS-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:20:32.495968
MetadataModified 2024-09-23T09:25:43.818229
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-MesNU2

date : 20240726

starting time : 15.53 h

instrument : spect

label : CCP-3578

id : 318917

Solvent : DMSO

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-MesNU2

date : 20240726

starting time : 16.07 h

instrument : spect

label : CCP-3578

id : 318917

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
YIR5CRL5BG FDA SRS
6913 PubChem
MCULE-7962867731 Mcule
SCHEMBL139002 SureChEMBL
20035541 NMRShiftDB
CB5410640 ChemicalBook
15140964 PubChem: Thomson Pharma
88-05-1 ACToR
480657 eMolecules
JALJUC CCDC
J4.286B Nikkaji
82545 ChEBI
ZINC000001555241 ZINC
DTXSID5043847 EPA CompTox Dashboard
C19540 KEGG Ligand
The data in this table is sourced from UniChem at EBI.