血小板活化因子拮抗剂BN 52021的晶体和分子结构。与海风藤酮及相关化合物构象的比较。
Crystal and molecular structure of BN 52021, a PAF-acether antagonist. Comparison with the conformation of Kadsurenone and related compounds.
作者信息
Dupont L, Germain G, Dideberg O
出版信息
Pharmacol Res Commun. 1986 Aug;18 Suppl:25-32. doi: 10.1016/0031-6989(86)90035-4.
BN52021 (Ginkgolide B) monohydrate C20H24O10 X H2O crystallizes in the triclinic space group P1 with two independant molecules in the unit cell of which parameters are a = 7.627(2), b = 11.514(3), c = 12.941(3)A, alpha = 97.05(2), beta = 90.27(2) and gamma = 108.71(2)o, V = 1067.06A3. Calculated density Dx = 1.320g X cm-3. The crystal structure was solved by Patterson methods starting from dreiding model data. The final reliability index R = 0.099 for 3848 observed reflections collected with a four-circle diffractometer. Anti-PAF activities of Kadsurenone, Kadsurin-A, Kadsurin-B and Piperenone, molecular structure of MIRANDIN-A, related compounds and BN52021 suggest that a distance 0-0 of about 6.6A observed in Kadsurenone and in BN52021 could be favourable to anti-PAF activity.
BN52021（银杏内酯B）一水合物C20H24O10·H2O结晶于三斜空间群P1中，晶胞中有两个独立分子，其参数为：a = 7.627(2)，b = 11.514(3)，c = 12.941(3)埃，α = 97.05(2)，β = 90.27(2)，γ = 108.71(2)°，V = 1067.06埃³。计算密度Dx = 1.320克·厘米⁻³。晶体结构采用从德雷丁模型数据开始的帕特森方法求解。用四圆衍射仪收集的3848个观察反射的最终可靠性指标R = 0.099。海风藤酮、海风藤素-A、海风藤素-B和胡椒烯酮的抗血小板活化因子（PAF）活性、米兰丁-A的分子结构、相关化合物以及BN52021表明，在海风藤酮和BN52021中观察到的约6.6埃的O-O距离可能有利于抗PAF活性。
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