Crystal Structure of Macrocalyxin J  

作　　者：HE Shan WU Bin SHI Hao SUN Cui-Rong 

机构地区：[1]Department of Chemistry. Zhejiang University, Hangzhou 310027, China

出　　处：《Chinese Journal of Structural Chemistry》2007年第3期299-302,共4页结构化学（英文）

基　　金：the National Natural Science Foundation of China (No. 20472073);the Natural Science Foundation of Zhejiang Province (No. Y404357)

摘　　要：The title compound, （1α,6β, 11β,14α）-1,7：6,20-diepoxy-6,1 1-dihydroxy- 6,7-secoent- kaur- 16-ene-7,15-dione- 14-acetate （macrocalyxin J）, is a diterpenoid which was isolated from the leaves of Rabdosia macrocalyx and characterized by single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group P212121 with α= 9.3608（8）, b = 14.9787（12）, c = 15.5750（13） A, Z = 4, V = 2183.8（3） A^3, C22H30O9, Mr= 438.46, Dc= 1.334 g/m^3,μ（MoKα） = 0.103 mm^-1, F（000） = 936, the final R = 0.0532 and wR = 0.1262 for 2252 observed reflections （I 〉 2σ（I））. In the molecule, three six-membered rings adopt chair, boat and slightly distorted boat conformations, respectively, while both five-membered rings have approximate envelope conformations.The title compound, （1α,6β, 11β,14α）-1,7：6,20-diepoxy-6,1 1-dihydroxy- 6,7-secoent- kaur- 16-ene-7,15-dione- 14-acetate （macrocalyxin J）, is a diterpenoid which was isolated from the leaves of Rabdosia macrocalyx and characterized by single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group P212121 with α= 9.3608（8）, b = 14.9787（12）, c = 15.5750（13） A, Z = 4, V = 2183.8（3） A^3, C22H30O9, Mr= 438.46, Dc= 1.334 g/m^3,μ（MoKα） = 0.103 mm^-1, F（000） = 936, the final R = 0.0532 and wR = 0.1262 for 2252 observed reflections （I 〉 2σ（I））. In the molecule, three six-membered rings adopt chair, boat and slightly distorted boat conformations, respectively, while both five-membered rings have approximate envelope conformations.

关 键 词：crystal structure macrocalyxin J Rabdosia macrocalyx 

分 类 号：R284.1[医药卫生—中药学]