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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
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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