Abstract
The title compound, C24H33NO4·H2O, the reaction product of deacetylcinobufagin with ammonium acetate, consists of three cyclohexane 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. Cyclohexane 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, hydroxy and water O—H⋯O and amine N—H⋯O hydrogen bonds involving carbonyl, hydroxy and water O-atom acceptors link the molecules into a three-dimensional network.
Highlights
Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, Institute of Traditional
O-atom acceptors link the molecules into a three-dimensional network
H atoms treated by a mixture of independent and constrained refinement max = 0.14 e Å3
Summary
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. R factor = 0.031; wR factor = 0.081; data-to-parameter ratio = 8.6. The title compound, C24H33NO4H2O, the reaction product of deacetylcinobufagin with ammonium acetate, consists of three cyclohexane 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. Cyclohexane 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. O-atom acceptors link the molecules into a three-dimensional network
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