Dataset

Nicotine[2]

This dataset contains NMR spectra obtained for the sample containing Nicotine

Chemical Information

molecular Image
InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
SMILES CN1CCCC1C1=CN=CC=C1
InChI Key SNICXCGAKADSCV-UHFFFAOYSA-N
Molecular Formula C10H14N2
Exact Mass 162.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s1310.d5748
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5748
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2025-08-31T17:42:30.000000Z
Related Molecule
Field Value
Measurement Technique
Measurement Variables
NMR solvent :

acquisition nucleus :

NMR spectrum by dimensionality :

NMR probe :

Temperature : K

magnetic field strength : Tesla

number of scans : scans

nuclear magnetic resonance pulse sequence :

Spectral Width :

number of data points : points

relaxation time measurement : seconds

Data-Source Molecule ID Data-Source
50004108 BindingDB
3978 Guide to Pharmacology
HMDB0243542 Human Metabolome Database
J23.948H Nikkaji
DTXSID3048154 EPA CompTox Dashboard
CB2459639 ChemicalBook
CHEMBL440464 ChEMBL
C16150 KEGG Ligand
MTBLC18723 Metabolights
MTBLC138000 Metabolights
138000 ChEBI
174991 Brenda
PA450626 PharmGKB
SCHEMBL20193 SureChEMBL
10008712 NMRShiftDB
MCULE-5830857858 Mcule
13890-81-8 ACToR
942 PubChem
15147031 PubChem: Thomson Pharma
PD010183 ProbesDrugs
CB9143616 ChemicalBook
54-11-5 ACToR
22083-74-5 ACToR
529638 eMolecules
The data in this table is sourced from UniChem at EBI.