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Conformation analysis of three germacranolides by the PM3 semi-empirical method
Konformaciona analiza tri germakranolida PM3 semi-empirijskom metodom
dc.creator | Milosavljević, Slobodan | |
dc.creator | Juranić, Ivan | |
dc.creator | Aljančić, Ivana | |
dc.creator | Vajs, Vlatka | |
dc.creator | Todorović, Nina | |
dc.date.accessioned | 2019-01-30T17:11:27Z | |
dc.date.available | 2019-01-30T17:11:27Z | |
dc.date.issued | 2003 | |
dc.identifier.issn | 0352-5139 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/117 | |
dc.description.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. | en |
dc.description.abstract | 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. | sr |
dc.publisher | Serbian Chemical Society | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | Journal of the Serbian Chemical Society | |
dc.subject | germacranolides | en |
dc.subject | parthenolide | en |
dc.subject | ridentin | en |
dc.subject | 1β,10α-epoxy-3β,9β-diacetoxy-11α,13-dihydrocostunolide | en |
dc.subject | conformations | en |
dc.subject | PM3 semi-empirical calculations | en |
dc.title | Conformation analysis of three germacranolides by the PM3 semi-empirical method | en |
dc.title | Konformaciona analiza tri germakranolida PM3 semi-empirijskom metodom | sr |
dc.type | article | |
dc.rights.license | BY-NC-ND | |
dcterms.abstract | Вајс, Влатка; Тодоровић, Нина; Јуранић, Иван; Милосављевић, Слободан; Aљанчић, Ивана С.; Конформациона анализа три гермакранолида ПМ3 семи-емпиријском методом; Конформациона анализа три гермакранолида ПМ3 семи-емпиријском методом; | |
dc.citation.volume | 68 | |
dc.citation.issue | 4-5 | |
dc.citation.spage | 281 | |
dc.citation.epage | 289 | |
dc.citation.other | 68(4-5): 281-289 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.2298/JSC0305281M | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs//bitstream/id/7689/115.pdf | |
dc.identifier.scopus | 2-s2.0-0037498107 | |
dc.identifier.wos | 000183423800007 | |
dc.type.version | publishedVersion |