显脉香茶菜素的晶体结构及其抗癌活性区的电子结构研究

显脉香茶菜素是从抗癌中草药,显脉叶香茶菜中,提取出来的一种具有抗癌活性的化合物.由X射线衍射测定结果可知,其晶体属正交晶系,空间群为P2~12~12~1,a=0.7629(2),b=0.9557(4),c=2.6473(9)nm,z=4 .晶体结构表明,分子中含有部分共轭的α-亚甲基环戊酮的五元环,该五元环具有较大的内应力,是一个抗癌活性区.由量子化学计算结果可知.抗癌活性区的LUMO是πMO,能级较高,容易接受电子参与反应,因此,该分子是亲电型的.

The crystal structure of nervosin and its electronic structure of the anticancer-active zone

Nervosin (I) is the anticancer compound extracted from Rabdosia nervosa. Its crystal structure and electronic structure of anticancer-active zone have been given by means of x-ray diffractions and quantum chem. calcns. The crystal structure reveals that in the mol. there is the partly conjugated a-methylenecyclopentanone 5-membered ring, which is a anticancer-active zone owing to its strain. The results of the quantum chem. calcns. reveal that the LUMO of the anticancer-active zone is a pMO with a high energy level. Moreover, the LUMO can easily accept the electron and can easily take part in the chem. reaction. Therefore, nervosin is an electrophilic mol.