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Conformation analysis of three germacranolides by the PM3 semi-empirical method

Konformaciona analiza tri germakranolida PM3 semi-empirijskom metodom

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2003
115.pdf (117.4Kb)
Authors
Milosavljević, Slobodan
Juranić, Ivan
Aljančić, Ivana
Vajs, Vlatka
Todorović, Nina
Article (Published version)
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Abstract
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.
Konformacije germakranolida 1–3, laktonizovanih u položaju (6), izračunate su primenom PM3 semi-empirijske MO metode. Takođe su snimljeni protonski NMR spektri partenolida (1) na niskim temperaturama. Pomoću modifikovane Karplusove jednačine je uspostavljena korelacija između eksperimentalno utvrđenih i izračunatih najstabilnijih konformacija. Zaključeno je da primenjena kvantno-hemijska izračunavanja brzo i pouzdano mogu predvideti i objasniti osobine seskviterpenskih laktona tipa germakranolida.
Keywords:
germacranolides / parthenolide / ridentin / 1β,10α-epoxy-3β,9β-diacetoxy-11α,13-dihydrocostunolide / conformations / PM3 semi-empirical calculations
Source:
Journal of the Serbian Chemical Society, 2003, 68, 4-5, 281-289
Publisher:
  • Serbian Chemical Society

DOI: 10.2298/JSC0305281M

ISSN: 0352-5139

WoS: 000183423800007

Scopus: 2-s2.0-0037498107
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/117
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