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

The Crystal Structure of Nervosin and Its Electronic Structure of the Anticancer-active Zone

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。

Nervosin is a kind of the anticancer-active compound extracted from Rabdosia nervosa (a chinese medical herb with anticancer activities). Its crystal structure and electronic structure of anticancer-active zone have been given by means of X-ray diffractions and quantum chemical calculations. From the results of X-ray diffraction determination, it is found that the crystal belongs to orthorhombic system with the space group P2_12_12_1, a=0.7629 (2), b=0.9557 (4), c=2,6473 (9)nm, Z=4. The crystal structure reveals that in the molecule there is the partly conjugated α-methy lene-cyclopentanone 5-mem bered ring, which is a anticancer-active zone owing to its strain. From the results of the quantum chemical calculations it is found that the LUMO of the anticancer-active zone is a πMO with a high energy level. Moreover, the LUMO can easily accept the electron and can easily take part in the chemical. reaction. Therefore, Nervosin is electrophilic molecule.