Premium
C 6 ‐substituted purine derivatives: an experimental and theoretical 1 H, 13 C and 15 N NMR study
Author(s) -
Procházková Eliška,
Šála Michal,
Nencka Radim,
Dračínský Martin
Publication year - 2012
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2864
Subject(s) - chemistry , tautomer , chemical shift , substituent , density functional theory , norbornane , computational chemistry , carbon 13 nmr , stereochemistry
We measured the 1 H, 13 C and 15 N chemical shifts for a series of purine derivatives bearing a norbornane substituent in position 9 and various substituents in position 6. The experimental data were complemented with density functional theory (DFT) calculations. The comparison of the calculated and experimental chemical shifts provided us with information about the tautomer and conformational equilibria of the studied compounds. Copyright © 2012 John Wiley & Sons, Ltd.