核磁共振和分子模拟法研究三萜皂苷Anemoside A_3在溶液中的三维结构

Determination of the three-dimensional structure of Anemoside A_3 in solution by NMR and molecular simulation

目的:研究三萜皂苷anemoside A3在溶液中的三维结构。方法:利用NMR结果和分子模拟方法研究了该皂苷在溶液中的构象,测定了anemoside A3的一系列1D和2D核磁共振谱。结果:对该皂苷的质子和碳信号进行了完整归属,计算出1组结构收敛的anemoside A3在溶液中的构象。结论:所得结果可应用于三萜皂苷的构效关系研究。

Aim： To determine the 3D structure of anemoside A3 （3β, 23-dihydroxyl-lup-20（29）-en-28-oic acid-3- O-α- L-rhamnopyranosyl（1→2）-a-L-arabinopyranoside） in the solution. Methods：A series of 1D and 2D NMR spectra of anemoside A3 were recorded. Program Hyperchem 7.0 was used for constrained molecular simulation with constraints derived from NMR data. Results：All the proton and carbon signals were assigned. The calculation yielded a group of well-defined global minimum solution conformations. Conclusion： The results could be used for the study of structureactivity relationships of triterpenoid glycosides.