Tang Hong-Jin, Yuan Xiao-Feng, Tian Hai-Yan, Ruan Li-Jun, Jiang Ren-Wang
Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, Institute of Traditional Chinese Medicine and Natural Products, Jinan University, Guangzhou 510632, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2014 May 10;70(Pt 6):o651-2. doi: 10.1107/S1600536814010046. eCollection 2014 Jun 1.
The title compound, C24H33NO4·H2O, the reaction product of de-acetyl-cinobufagin with ammonium acetate, consists of three cyclo-hexane rings (A, B and C), one five-membered ring (D), one six-membered lactone ring (E) and an epoxide ring (F). The stereochemistry of the ring junctures are A/B cis, B/C trans, C/D cis and D/F cis. Cyclo-hexane rings A, B and C have normal chair conformations. The five-membered ring D adopts an envelope conformation (with the C atom bearing the lactone ring as the flap) and the lactone ring E is planar. In the crystal, hy-droxy and water O-H⋯O and amine N-H⋯O hydrogen bonds involving carbonyl, hy-droxy and water O-atom acceptors link the mol-ecules into a three-dimensional network.
标题化合物C24H33NO4·H2O是去乙酰华蟾毒精与乙酸铵的反应产物，由三个环己烷环（A、B和C）、一个五元环（D）、一个六元内酯环（E）和一个环氧环（F）组成。环连接的立体化学为A/B顺式、B/C反式、C/D顺式和D/F顺式。环己烷环A、B和C具有正常的椅式构象。五元环D采用信封式构象（以带有内酯环的C原子为翻盖），内酯环E是平面的。在晶体中，涉及羰基、羟基和水O原子受体的羟基和水O-H⋯O以及胺N-H⋯O氢键将分子连接成三维网络。
