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001-es BibID:	BIBFORM043273
Első szerző:	Jia, Rui
Cím:	Biscembranoids Formed from an [alpha],[beta]-Unsaturated [gamma]-Lactone Ring as a Dienophile : Structure Revision and Establishment of Their Absolute Configurations Using Theoretical Calculations of Electronic Circular Dichroism Spectra / Rui Jia, Tibor Kurtán, Attila Mándi, Xiao-Hong Yan, Wen Zhang, Yue-Wei Guo
Dátum:	2013
ISSN:	0022-3263
Megjegyzések:	Four new biscembranoids, bislatumlides C-F (1-4), were isolated from the Hainan soft coral Sarcophyton latum. Their structures were elucidated by detailed analysis of spectroscopic data and by comparison with reported data of related derivatives, leading to the structure revision of co-occurring bislatumlides A (5) and B (6) at the C-21 configuration. The absolute configurations of bislatumlides C and E (1 and 3) were determined by TDDFT calculations of their solution ECD spectra, allowing the configurational assignment of the related bislatumlides D and F (2 and 4) and A and B (5 and 6) as well. Bislatumlides A-F (1-6) represent the only biscembranoids formed by the undescribed coupling pattern of Diels-Alder cycloaddition between the ?1(2) double bond involving an [alpha],[beta]-unsaturated [gamma]-lactone ring as a dienophile group and a trisubstituted conjugated ?21(34)/?35(36)-butadiene moiety. An endo-cycloaddition gave 1, 2, 5, and 6, whereas an exocycloaddition produced 3 and 4. This is the first report of exo-addition dicembranoids from marine sources and from nature. Bislatumlides C and E (1, 3) could be used as ECD reference compounds in the determination of absolute configuration for related derivatives.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
Megjelenés:	Journal of Organic Chemistry. - 78 : 7 (2013), p. 3113-3119. -
További szerzők:	Kurtán Tibor (1973-) (vegyész, angol szakfordító) Mándi Attila (1981-) (vegyész, német szakfordító) Yan, Xiao-Hong Zhang, Wen Guo, Yue-Wei
Pályázati támogatás:	K105871, K81701 OTKA
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001-es BibID:	BIBFORM040756
Első szerző:	Kurtán Tibor (vegyész, angol szakfordító)
Cím:	Absolute Configuration of Highly Flexible Natural Products by the Solid-State ECD/TDDFT Method: Ximaolides and Sinulaparvalides / Tibor Kurtán, Rui Jia, Yan Li, Gennaro Pescitelli, Yue-Wei Guo
Dátum:	2012
Megjegyzések:	The quantum-mechanical calculation of chiroptical properties such as electronic circular dichroism (ECD) is an increasingly popular tool for establishing the absolute configuration of organic compounds, including natural products. However, this approach is often limited by conformational flexibility, which can be overcome by considering the solid crystalline state instead of solution. By knowing the solid-state geometry, one may employ it as the input structure for ECD calculations and then comparing this with the ECD spectrum measured on a microcrystalline sample. We report here the application of this solid-state ECD approach to establish the absolute configuration of three natural products, namely ximaolide A, sinulaparvalide A and B; all display pronounced flexibility and belong to two families of compounds with remarkable biological activity. The present configurational assignment may also be extended to several analogues whose absolute configurations have not yet been reported.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban Conformation analysis Conformational flexibility Chiroptical properties Density functional calculations Circular dichroism Natural products Terpenoids Macrocycles
Megjelenés:	European Journal of Organic Chemistry. - 2012 : 34 (2012), p. 6722-6728. -
További szerzők:	Jia, Rui Li, Yan Pescitelli, Gennaro (1972-) (vegyész) Guo, Yue-Wei
Pályázati támogatás:	HURO/0901/274/2.2.2 Egyéb Magyar-Kínai TéT: CN-25/2009 Egyéb
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