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

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Authors	MAREK Radek BRUS Jiří TOUŠEK Jaromír KOVÁCS Lajos HOCKOVÁ Dana
Year of publication	2002
Type	Article in Periodical
Magazine / Source	Magnetic Resonance in Chemistry
MU Faculty or unit	Faculty of Science
Citation
Web	DOI: 10.1002/mrc.1020
Doi	http://dx.doi.org/10.1002/mrc.1020
Field	Physical chemistry and theoretical chemistry
Keywords	NMR; 1H NMR; 15N NMR; isotropic chemical shifts; shift tensor; regio-isomerism; purine; quantum-chemical calculation
Description	The 15N NMR chemical shifts of N7- and N9-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 CP/MAS 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.
Related projects:	Biomolecular Center