柳珊瑚酸的分子结构和绝对构型

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。     

MOLECULAR STRUCTURE AND ABSOLUTE CONFIGURATION OF SUBEROGORGIN

In the present paper it is reported that the molecular structure and absolute configuration of poisonous suberogorgin are determined by using X-ray diffraction method. The crystal of suberogorgin belongs to orthogonal system with space group D_2~4-P2_12_12_1. The crystallographic parameters are: a=16.135, b=13.189, c=12.901, Z=8. The initial model of the crystal structure was solved by the direct method. The refinement of the strueture parameters was carried out by using the least square method and led to a final R-factor of 0.056. In accordance with the molecular structure of suberogorgin mentioned above, the solvent effect of NMR has been further discussed and the relationship between the molecular structure of suberogorgin and its toxicity has also been preliminarily investigated.