从珠子草中分离得到的化合物:软木三萜酮在溶液和晶体中的结构

摘要

Friedelin was first isolated from Phyllanthus niruri linn. Its structure was determined by means of spectroscopy methods and X-ray crystallography. Chemical shifts of all carbons and protons were assigned based on the 2D NMR methods. The structure elucidated by means of NMR coincided with the structure got from X-ray diffraction method. It means that structure of friedelin in crystal an in solution have a same configuration. This compound crystallized in the orthorhombic space group P2(1)2(1)2(1) with a = 6.361(2)A, b = 13.933(3)A, c = 28.440 (6)A, α = 90°,β= 90°, γ= 90°,V = 2520.6(11)A3,Z= 4.A slightlyintermolecular contact C-H O=C was observed firstly in this crystal. This contact was supposed to be the determinative factor of formation of the crystal.%首次从大戟科植物珠子草中分离得到软木三萜酮.利用晶体X-射线法与一维和二维核磁共振法测定了该化合物的结构,指认了核磁共振信号的归属.晶体衍射结果表明,化合物是以斜方晶体空间群形成晶体,晶体数据维P2(1)2(1)2(1)with a=6.361(2)A,b=13.933(3)A,c=28.440(6)A,α=90°,β=90°,γ=90°,V=2520.6(11)A3,Z=4.在晶体中存在一个微弱的分子间的作用力C-H……O=C,此作用力被认为是晶体形成的重要因素.NMR方法确定化合物的结构相同,表明了软木三萜酮在晶体和溶液具有相同的构型.