Isolation and Crystal Structure of 4β,6α,9α-Trimethy-2-carboxyltricyclo[6.3.0.0^(4,5)]undec-2-ene  

作　　者：施树云 吴迪瑶 赵昱 

机构地区：[1]College of Chemistry and Chemical Engineering,Central South University [2]College of Pharmaceutical Sciences,Zhejiang University

出　　处：《Chinese Journal of Structural Chemistry》2008年第9期1045-1048,共4页结构化学（英文）

基　　金：DAAD-CSC PPP Project(CSC[2004]3067)

摘　　要：The title compound, 4β,6α,9α-trimethy-2-carboxyltricyclo[6.3.0.0^（4,5）]undec-2-ene, is a sesquiterpene which was first isolated from Ligularia caloxantha and characterized by MS and NMR. In addition, the structure was determined by X-ray single-crystal diffraction. It crystallizes in orthorhombie, space group P212121 with a = 8.197（2）, b = 14.876（3）, c = 22.281（6） A, α = β = γ = 90°, V = 2716.9（11） ]A^3, Z = 8, C15H22O2, Mr = 234.34, Dc = 1.146 g/cm^3, μ（MoKa） = 0.074 mm^-1, F（000） = 1024, the final R = 0.0384 and wR = 0.0856 for 6200 independent reflections （Rint = 0.066） and 2538 observed ones （I 〉 2σ（I））. In the molecule, there are three fused five-membered rings; while in this crystal form, the asymmetric unit contains two molecules of the same hand and they are linked together by two intermolecular O-H...O hydrogen bonds to form a dimer.The title compound, 4β,6α,9α-trimethy-2-carboxyltricyclo[6.3.0.0^（4,5）]undec-2-ene, is a sesquiterpene which was first isolated from Ligularia caloxantha and characterized by MS and NMR. In addition, the structure was determined by X-ray single-crystal diffraction. It crystallizes in orthorhombie, space group P212121 with a = 8.197（2）, b = 14.876（3）, c = 22.281（6） A, α = β = γ = 90°, V = 2716.9（11） ]A^3, Z = 8, C15H22O2, Mr = 234.34, Dc = 1.146 g/cm^3, μ（MoKa） = 0.074 mm^-1, F（000） = 1024, the final R = 0.0384 and wR = 0.0856 for 6200 independent reflections （Rint = 0.066） and 2538 observed ones （I 〉 2σ（I））. In the molecule, there are three fused five-membered rings; while in this crystal form, the asymmetric unit contains two molecules of the same hand and they are linked together by two intermolecular O-H...O hydrogen bonds to form a dimer.

关 键 词：Ligularia caloxantha ISOLATION crystal structure 4β 6α 9α.trimethy-2-carboxyltricyclo[6.3.0.0^（4 5）]undec-2-ene 

分 类 号：O641[理学—物理化学] TQ461[理学—化学]