摘要
目的阐述某些环状二苯基庚烷类化合物在1 H NMR谱中异常位移的原因。方法利用分子力场MM 2法计算环状二苯基庚烷类化合物的空间优势构象 ,分析MM 2法与X 射线单晶衍射法的异同 ,根据分析结果寻找某些环状二苯基庚烷类化合物在1 H NMR谱中异常位移的原因。结果阐明了某些环状二苯基庚烷类化合物在1 H NMR谱中异常位移的原因。结论采用MM2法计算alnusdiol的空间构象 ,其C1/C2 C1′/C2′与C1/C6 C1′/C6′的两面角的角度与X 射线单晶衍射的结果基本一致 ,提示用MM 2法计算二苯基庚烷类化合物的空间构象是可行的。在某些二苯醚型二苯基庚烷类化合物中 ,由于醚键的存在 ,使得该类化合物的两个苯环形成的两面角接近于 90° ,碳链上的某些氢可能处于一苯环的正屏蔽区 ,处于苯环正屏蔽区的氢将向高场位移 ,其位移幅度与该氢与苯环中心距离及该氢与苯环中心。
Aim To set forth the reason of abnormality of 1H NMR in some cyclic diarylheptanes compounds.Method Conformation of cyclic diarylheptanes was calculated by the MM2 method and the results obtained by MM2 and X ray crystallographic analysis were compared.Based on the conclusion,the reason of the abnormality of 1H NMR was found.Result The reason of the abnormality of 1H NMR in some cyclic diarylheptanes compounds was clarified.Conclusion Conformation of alnusdiol was calculated by the MM2 method and the angles of the two sides of C1/C2 C1′/C2′ and C1/C6 C1′/C6′ were identified with the results of X ray crystallographic analysis,which give necessary information that it is feasible to calculate the conformation of diarylheptanes by the MM2 method.Due to the existence of ether bond,the angle of the two sides between the two benzenes is 90° in some diarylheptanes compounds of phenylate.Some hydrogens on the carbochain were probably in the shielding zone of benzene,so these hydrogens were shifted to a high field,in which the shifted level was related to the distance between the hydrogen and the center of the benzene and the two sides′ angle between hydrogen and the center of the benzene,the plane of benzene.
出处
《中国药物化学杂志》
CAS
CSCD
2003年第2期80-82,共3页
Chinese Journal of Medicinal Chemistry
