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(1α,2β,3α,7α,11α,13β)-1,3,11-三乙酰氧基-2,13-二(苄氧基)-7-羟基-21-甲基-N,19-断贝壳杉-19-醛

(1α,2β,3α,7α,11α,13β)-1,3,11-Triacet-oxy-2,13-bis-(benz-yloxy)-7-hydr-oxy-21-methyl-N,19-secohetisan-19-al.

作者信息

Li Shu-Hua, Zi Tie-Ying, Wang Xiong-Qing

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Jul 5;64(Pt 8):o1394. doi: 10.1107/S1600536808019223.

Abstract

The title compound (delgradine), C(41)H(43)NO(12), is a hetisine-type C(20)-diterpenoid alkaloid, isolated from the roots of Aconitum carmichaeli Debx. In the crystal structure, the mol-ecule assumes an U-shaped conformation, the terminal benzene rings being approximately parallel and partially overlapped with each other. The mol-ecule contains eight alicyclic and heterocyclic rings. Cyclo-hexane rings A and B adopt similar chair conformations; the six-membered rings C, D and E form a bicyclo-[2.2.2]octane system with a boat conformation for each six-membered ring, the six-membered heterocyclic ring F has a screw-boat conformation and both of the five-membered rings G and H have envelope conformations. The crystal structure contains inter-molecular O-H⋯O hydrogen bonding.

摘要

标题化合物(地格拉定),化学式为C(41)H(43)NO(12),是一种乌头碱型C(20) - 二萜生物碱,从乌头的根中分离得到。在晶体结构中,分子呈U形构象,末端苯环大致平行且部分相互重叠。该分子含有八个脂环族和杂环。环己烷环A和B采用相似的椅式构象;六元环C、D和E形成一个双环[2.2.2]辛烷体系,每个六元环具有船式构象,六元杂环F具有扭船式构象,五元环G和H均具有信封式构象。晶体结构中存在分子间O - H⋯O氢键。

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