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Conformational analysis of three germacranolides by the PM3 semi-empirical method
Konformaciona analiza tri germakranolida PM3 semi-empirijskom metodom
dc.creator | Milosavljevic, S | |
dc.creator | Juranić, Ivan O. | |
dc.creator | Aljančić, Ivana | |
dc.creator | Vajs, Vlatka | |
dc.creator | Todorović, Nevena M. | |
dc.date.accessioned | 2018-11-22T00:06:09Z | |
dc.date.available | 2018-11-22T00:06:09Z | |
dc.date.issued | 2003 | |
dc.identifier.issn | 0352-5139 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/554 | |
dc.description.abstract | The conformations of the C-6 lactomized germacranolides 1-3 were calculated by applying the PM3 semi-empirical method, The low-temperature H-1-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 die elucidation and prediction of die 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 Soc, Belgrade | |
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 | parthenolide | en |
dc.subject | ridentin | en |
dc.subject | ridentin | en |
dc.subject | 1β,10α-epoxy-3β,9β-diacetoxy-11α,13-dihydrocostunolide | en |
dc.subject | 1 beta | en |
dc.subject | 10 alpha-epoxy-3 beta | en |
dc.subject | conformations | en |
dc.subject | PM3 semi-empirical calculations | en |
dc.subject | 9 beta-dacetoxy-11 alpha | en |
dc.subject | 13-di-hydrocosturiolide | en |
dc.subject | conformations | en |
dc.subject | PM3 serni-empirical calculations | en |
dc.title | Conformational 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 | Тодоровиц, Н; Јураниц, И; Милосављевиц, С; Aљанциц, И; Вајс, В; 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.identifier.wos | 000183423800007 | |
dc.identifier.doi | 10.2298/JSC0305281M | |
dc.citation.other | 68(4-5): 281-289 | |
dc.citation.rank | M23 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-0037498107 | |
dc.identifier.fulltext | https://cherry.chem.bg.ac.rs/bitstream/id/9830/552.pdf |