摘要
The title compound of pedunculoside （C36H58O10）, a main active triterpenoid saponin of Ilicis Rotundae Cortex, was isolated from the dried bark of Ilex rotunda Thunb., and characterized by X-ray diffraction analysis. It crystallizes in the orthorhombic system, space group P212121 with C36H58O10, a = 13.046（3）, b = 21.038（4）, c = 28.413（6） A, V = 7798.28（3） A3, Z = 8, Dc= 1.109 g/cm3, Mr = 650.82, F（000） = 2832, andμ = 0.080 mm-1. The final R = 0.0765 and wR = 0.1736 for 15117 observed reflections （I 〉 2σ（I））. The molecular crystal structure of pedunculoside shows relative stereochemistry of 3β, 19α,23-trihydroxy-urs- 12-en-28-oic acid-28-O-β-D-glucopy- rainosyl ester. The molecule is composed of one glucopyranosyl ring and five six-membered rings with ring junctures of A/B trans, B/C trans, and D/E cis. There are two C36H50O10 molecules in an asymmetric unit, and the title compound is stacked into a 2D layer structure through hydrogen bonds.
The title compound of pedunculoside （C36H58O10）, a main active triterpenoid saponin of Ilicis Rotundae Cortex, was isolated from the dried bark of Ilex rotunda Thunb., and characterized by X-ray diffraction analysis. It crystallizes in the orthorhombic system, space group P212121 with C36H58O10, a = 13.046（3）, b = 21.038（4）, c = 28.413（6） A, V = 7798.28（3） A3, Z = 8, Dc= 1.109 g/cm3, Mr = 650.82, F（000） = 2832, andμ = 0.080 mm-1. The final R = 0.0765 and wR = 0.1736 for 15117 observed reflections （I 〉 2σ（I））. The molecular crystal structure of pedunculoside shows relative stereochemistry of 3β, 19α,23-trihydroxy-urs- 12-en-28-oic acid-28-O-β-D-glucopy- rainosyl ester. The molecule is composed of one glucopyranosyl ring and five six-membered rings with ring junctures of A/B trans, B/C trans, and D/E cis. There are two C36H50O10 molecules in an asymmetric unit, and the title compound is stacked into a 2D layer structure through hydrogen bonds.
基金
Supported by the public welfare research special project in State Administration for Quality Supervision and Inspection and Quarantine (No. 201210209)
