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本文首次应用X射线单晶衍射法证实了一种新的倍半萜骨架,并测定了柳珊瑚酸的分子结构和绝对构型。柳珊瑚酸的晶体属于正交晶系,空间群:D_2~+-P2_12_12_1,晶胞参数:a=16.135,b=13.189,c=12.901,α=β=γ=90°。单胞中分子数为8,不对称单位含两个分子,用直接法导出全部非氢原子位置,经最小二乘法修正后,最终偏离因子R=0.056。文中还对柳珊瑚酸分子的结构进行了讨论,并对核磁共振溶剂效应有关理论进行了较深入的讨论,初步探讨了分子结构与其毒性之间的关系。
In this paper, X-ray single crystal diffraction method was used for the first time to confirm a new sesquiterpene skeleton, and to determine the molecular structure and absolute configuration of willow coral acid. The crystal of willow coral acid belongs to the orthorhombic system. The space group is D_2 ~ + -P2_12_12_1. The unit cell parameters are a = 16.135, b = 13.189, c = 12.901 and α = β = γ = 90 °. Unit cell number is 8, asymmetric unit contains two molecules, direct method to derive all non-hydrogen atom position, the least square method, the final deviation factor R = 0.056. In this paper, we also discussed the structures of willow coral acid molecules, discussed the theory of solvent effect of nuclear magnetic resonance, and discussed the relationship between molecular structure and its toxicity.