%0 Journal Article
%T Conformational analysis of three germacranolides by the PM3 semi-empirical method
%A SLOBODAN MILOSAVLJEVIC
%A IVAN JURANIC
%A IVANA ALJANCIC
%A VLATKA VAJS
%J Journal of the Serbian Chemical Society
%D 2003
%I Serbian Chemical Society
%X The conformations of the C-6 lactonized germacranolides 1 3 were calculated by applying the PM3 semi-empirical method. The low-temperature 1H-NMR spectra of parthenolide (1) were also measured. The relations between the calculated and the experimentally determined geometries were established using a modified Karplus equation. The applied quantum-chemical calculations proved to be an efficient and easy-to-use tool for the elucidation and prediction of the properties of germacranolide-type sesquiterpene lactones.
%K germacranolides
%K parthenolide
%K ridentin
%K 1b
%K 10a-epoxy-3b
%K 9b-diacetoxy-11a
%K 13-dihydrocostunolide
%K conformations
%K PM3 semi-empirical calculations
%U http://www.shd.org.yu/HtDocs/SHD/Vol68/No4-5/V68-No4_5-06.pdf