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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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9
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/117
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Milosavljević, Slobodan
AU  - Juranić, Ivan
AU  - Aljančić, Ivana
AU  - Vajs, Vlatka
AU  - Todorović, Nina
PY  - 2003
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/117
AB  - 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.
AB  - 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.
PB  - Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Conformation analysis of three germacranolides by the PM3 semi-empirical method
T1  - Konformaciona analiza tri germakranolida PM3 semi-empirijskom metodom
VL  - 68
IS  - 4-5
SP  - 281
EP  - 289
DO  - 10.2298/JSC0305281M
ER  - 
@article{
author = "Milosavljević, Slobodan and Juranić, Ivan and Aljančić, Ivana and Vajs, Vlatka and Todorović, Nina",
year = "2003",
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.",
publisher = "Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Conformation analysis of three germacranolides by the PM3 semi-empirical method, Konformaciona analiza tri germakranolida PM3 semi-empirijskom metodom",
volume = "68",
number = "4-5",
pages = "281-289",
doi = "10.2298/JSC0305281M"
}
Milosavljević, S., Juranić, I., Aljančić, I., Vajs, V.,& Todorović, N.. (2003). Conformation analysis of three germacranolides by the PM3 semi-empirical method. in Journal of the Serbian Chemical Society
Serbian Chemical Society., 68(4-5), 281-289.
https://doi.org/10.2298/JSC0305281M
Milosavljević S, Juranić I, Aljančić I, Vajs V, Todorović N. Conformation analysis of three germacranolides by the PM3 semi-empirical method. in Journal of the Serbian Chemical Society. 2003;68(4-5):281-289.
doi:10.2298/JSC0305281M .
Milosavljević, Slobodan, Juranić, Ivan, Aljančić, Ivana, Vajs, Vlatka, Todorović, Nina, "Conformation analysis of three germacranolides by the PM3 semi-empirical method" in Journal of the Serbian Chemical Society, 68, no. 4-5 (2003):281-289,
https://doi.org/10.2298/JSC0305281M . .

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