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Conformational analysis of guaianolide-type sesquiterpene lactones by low-temperature NMR spectroscopy and semiempirical calculations
dc.creator | Milosavljević, Slobodan | |
dc.creator | Juranić, Ivan | |
dc.creator | Bulatovic, V | |
dc.creator | Macura, Slobodan | |
dc.creator | Juranić, Nenad | |
dc.creator | Limbach, HH | |
dc.creator | Weisz, K | |
dc.creator | Vajs, Vlatka | |
dc.creator | Todorović, Nina | |
dc.date.accessioned | 2019-04-27T10:22:03Z | |
dc.date.available | 2019-04-27T10:22:03Z | |
dc.date.issued | 2004 | |
dc.identifier.issn | 1040-0400 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2731 | |
dc.description.abstract | Conformational analysis of 9alpha-acetoxycumambrine A 1 and 8-O-isobutiryl-9alpha-acetoxycumambrine B 2 was carried out by low-temperature NMR studies. Results suggested that lactones 1 and 2 are mixtures of two distinctive conformers, I and II. Based on low-temperature H-1 NMR spectra, in four solvents, the thermodynamic parameters of I reversible arrow II exchange process were assessed. Energy of activation of I -- gt II reaction was obtained by dynamic NMR simulations for both compounds. Results revealed that conformational exchange of lactones 1 and 2 occurs due to "chair reversible arrow twisted chair" interconversion of a heptane ring. The same PM3 semiempirical method was applied for geometry optimization of lactones 1 and 2, as well as of 9alpha-hydroxycumambrine A 3, 9alpha-acetoxycumambrine B 4, and cumambrine B 5. | en |
dc.publisher | Kluwer Academic/Plenum Publ, New York | |
dc.rights | restrictedAccess | |
dc.source | Structural Chemistry | |
dc.subject | guaianolides | en |
dc.subject | cumambrine | en |
dc.subject | conformations | en |
dc.subject | low-temperature NMR | en |
dc.subject | dynamic NMR | en |
dc.subject | PM3 semiempirical calculations | en |
dc.title | Conformational analysis of guaianolide-type sesquiterpene lactones by low-temperature NMR spectroscopy and semiempirical calculations | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Јураниц, Н; Лимбацх, ХХ; Wеисз, К; Вајс, Влатка; Булатовиц, В; Тодоровиц, Н; Јуранић, Иван; Мацура, С; Милосављевиц, С; | |
dc.citation.volume | 15 | |
dc.citation.issue | 3 | |
dc.citation.spage | 237 | |
dc.citation.epage | 245 | |
dc.citation.other | 15(3): 237-245 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1023/B:STUC.0000021533.65546.57 | |
dc.identifier.scopus | 2-s2.0-3543112180 | |
dc.identifier.wos | 000220454200009 | |
dc.type.version | publishedVersion | en |