【摘要】 兴国乌头碱(C₂₁H₂₉NO₃及其氢溴酸盐的晶体均属空间群D₂⁴-P2₁2₁2₁。前者结晶学参数为:a=9.786（2）,b=13.420（2）,c=14.231（1）A;Z=4。后者为:a=9.987（2）,b=13.643（1）,c=14.178（4）A;Z=4。结构均采用全矩阵最小二乘法精修,最后R因子分别为0.031和0.033。运用反常散射法测定氢溴酸盐绝对构型,从而确定了兴国乌头碱的绝对构型。在两个结构中,A环与E环都成稳定的椅式构象,B环与C环则呈船型。分子间均存在较强的氢键,形成稳定的晶体。结构中十个不对称碳原子为:1S,4R,5R,7R,8R,9S,10R,13R,15S,20R。更多还原

【Abstract】 The structures of finetianine and its hydrobromide were determined by single crystal X-ray diffraction analysis. The intensities were collected on CAD4 diffractometer with MoKα radiation. The two structures belong to P2₁2₁2₁ with a=9.786（2）,b=13.420（2）,c=14.231（1）A, Z=4, D_c=1.221 g/cm³, μ=0.753cm^-1 and a=9.987（2）,b=13.643（1）,c=14.178（4）A, Z=4, D_c=1.456g/cm³, μ=21.247cm^-1 respectively. The structure of finetianine was solved by direct method and its hydrobromide by heavy atom method. Both of them were refined with full-matrix least-squares procedure to R=0.031 and 0.033 for 1626 and 1925 unique reflections respectively. The absolute configuration of the hydrobromide was established by the anomalous dispersion method using 43 pairs of reflections. It was proved to be correct by the R factor of its enantiomorph to be 0.061. The absolute configuration of the ten chiral carbon atoms are 1S, 4R, 5R, 7R, 8R, 9S, 10R, 13R, 15S, 20R.The two structures have similar conformation. There are two six-membered rings（A and E） with chair conformation and other two six-membered rings （B and C） in the boat form. C（1）-O（2） bond is equatorially oriented from the A ring. There are strong hydrogen bonds between molecules of finetianine, such as C（2）-H…O（1"）, O（2）-H…O（3’）. The hydrobromide has another intermolecular hydrogen bonds, such as N-H…Br, O（2）-H…Br, O（3’）-H…Br. The crystals are stabilized through these hydrogen bonding.更多还原