CAJ | 학술논문

目的研究桥环黄皮酰胺差向异构体的结构。方法用单晶X-射线衍射分析法测定了从植物黄皮提取物中分离得到的化合物I和采用合成方法得到的化合物III的晶体结构，并用分子力学计算方法分别模建化合物II和IV的立体结构。结果化合物I和III的分子式均为C18H17O2N，计算分子量为279.34，其中化合物I属单斜晶系，空间群为P21；化合物III属三斜晶系，空间群为P1。结论化合物I和III均为桥环黄皮酰胺，但在C6位苯环的取向不同。桥环黄皮酰胺可形成4对差向异构体,而苯环取向对自由态分子能量影响不大。
목적연구교배황피선알차향이구체적결구。방법용단정X-사선연사분석법측정료종식물황피제취물중분리득도적화합물I화채용합성방법득도적화합물III적정체결구，병용분자역학계산방법분별모건화합물II화IV적입체결구。결과화합물I화III적분자식균위C18H17O2N，계산분자량위279.34，기중화합물I속단사정계，공간군위P21；화합물III속삼사정계，공간군위P1。결론화합물I화III균위교배황피선알，단재C6위분배적취향불동。교배황피선알가형성4대차향이구체,이분배취향대자유태분자능량영향불대。
AIM　To study the structures of the epimerides of cycloclausenamide. METHODS　The structures of compound I, extracted from Clausena lansium (Lour.) Skeels, and synthesized compound III were determined by single crystal X-ray diffraction analysis. The stereo-structures of compound II and IV were also built up through Tripos force field based on crystal structures of compound I and III. RESULTS　The molecular formula and molecular weight were found to be C18H17O2N and 279.34 respectively. Compound I crystallized in monoclinic system, space group P21 with a=0.5928(1), b=1.5014(1), c=1.6190(1) nm, V=1.4410(3) nm3, Z=4, Dx=1.288 g*cm-3, Rf=0.075, Rw=0.073(w=1/σ2｜F｜), S=3.983; compound III crystallized in triclinic system, space group P1 with a=0.5667(1), b=1.2934(1), c=2.1119(1) nm, α=102.17(1), β=90.25(1), γ=102.65(2)°, V=1.4770(5) nm3, Z=4, Dx=1.224 g*cm-3, Rf=0.047, Rw=0.051(w=1/σ2｜F｜), S=0.467. CONCLUSION　These results showed that compound I and III both are cycloclausenamide except that the directions of the phenyl group on C6 are different. Cycloclausenamide can form 4 pairs of epimerides but the directions of the phenyl group does not affect their energy in free state.