N7 - and N9-substituted purine derivatives: A 15N NMR study

Radek Marek, Jiří Brus, Jaromír Toušek, L. Kovács, Dana Hocková

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

The 15N NMR chemical shifts of N7 - and N 9-substituted purine derivatives were investigated systematically at the natural abundance level of the 15N isotope. The NMR chemical shifts were determined and assigned using GSQMBC, GHMBC, GHMQC and GHSQC experiments in solution. 15N cross-polarization magic angle spinning data were recorded for selected compounds in order to study the principal values of the 15N chemical shifts. Geometric parameters obtained by using RHF/6-31G** and single-crystal x-ray structural analysis were used to calculate the chemical-shielding constants (GIAO and IGLO) which were then used to assign the nitrogen resonances observed in the solid-state NMR spectra and to determine the orientation of the principal components of the shift tensors.

Original languageEnglish
Pages (from-to)353-360
Number of pages8
JournalMagnetic Resonance in Chemistry
Volume40
Issue number5
DOIs
Publication statusPublished - May 1 2002

Fingerprint

purines
Chemical shift
chemical equilibrium
Nuclear magnetic resonance
Derivatives
nuclear magnetic resonance
Magic angle spinning
cross polarization
structural analysis
Structural analysis
Isotopes
Shielding
metal spinning
Tensors
shielding
Nitrogen
isotopes
Single crystals
tensors
Polarization

Keywords

  • N NMR
  • H NMR
  • Isotropic chemical shifts
  • NMR
  • Purine
  • Quantum-chemical calculation
  • Regio-isomerism
  • Shift tensor

ASJC Scopus subject areas

  • Chemistry(all)
  • Physical and Theoretical Chemistry
  • Spectroscopy

Cite this

N7 - and N9-substituted purine derivatives : A 15N NMR study. / Marek, Radek; Brus, Jiří; Toušek, Jaromír; Kovács, L.; Hocková, Dana.

In: Magnetic Resonance in Chemistry, Vol. 40, No. 5, 01.05.2002, p. 353-360.

Research output: Contribution to journalArticle

Marek, Radek ; Brus, Jiří ; Toušek, Jaromír ; Kovács, L. ; Hocková, Dana. / N7 - and N9-substituted purine derivatives : A 15N NMR study. In: Magnetic Resonance in Chemistry. 2002 ; Vol. 40, No. 5. pp. 353-360.
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