黄连中原小檗碱型生物碱分子构型和结构研究

Structures of Protoberberine Type Alkaloids in Coptis

本文以中药黄连中原小檗碱型生物碱为研究对象,采用重结晶的方法,获得盐酸小檗碱和盐酸药根碱的针状晶体。应用量子力学计算研究盐酸小檗碱和盐酸药根碱的分子构型,同时使用粉末X射线衍射研究结晶体的初步晶体构型。实验表明两种晶体同属三斜晶系,盐酸药根碱的晶胞参数为:a=15.417,b=14.850,c=8.013,α=114.746°,β=94.436°,γ=95.071°;盐酸小檗碱的晶胞参数为:a=13.608,b=11.080,c=12.775,α=80.360°,β=105.110°,γ=111.640°。

In the present study the molecular conformation and crystal structure of the alkaloids of jatrorrhizine hydrochloride （Jar） and berberine hydrochloride （Ber） in Coptis were investigated. The Jat and Bet were recrystallized in the medium of water from 90 to 25 ℃. The needle crystals of Jar and Ber were formed. Molecular conformations of Jat and Ber were calculated by quantum mechanics. In addition, its primary crystal structures were determined with indexing and Pawley refinement form data of powder X-ray diffraction （XRD）. Both of Jat and Ber belong to the triclinic symmetry, their space group are P-1. The lattice parameters of Jat was a = 15. 417 A, b = 14.850A, c = 8.013A, α = 114. 746°,β =94.436° ,γ =95. 071°. Ber was a = 13. 608 A,b = 11. 080 A,c = 12. 775 A,α = 80. 360° ,β = 105. 110° ,γ = 111. 640°.