2-[ (1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-5-(2-{ethyl [(methyloxy) carbonyl] amino}-1-methylethyl)-8a-HYD Roxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl] 3-(1,1-dimethylethyl) (2S,3aR,9bR)-6-chloro-9b-({[(1,1-dimethylethyl) oxy] carbonyl} oxy)-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3 (3aH)-dicarboxylate | 745066-07-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-[ (1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-5-(2-{ethyl [(methyloxy) carbonyl] amino}-1-methylethyl)-8a-HYD Roxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl] 3-(1,1-dimethylethyl) (2S,3aR,9bR)-6-chloro-9b-({[(1,1-dimethylethyl) oxy] carbonyl} oxy)-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3 (3aH)-dicarboxylate
• 英文别名: 2-O-[(1S,2R,4aS,5S,8R,8aR)-2-acetyloxy-5-[1-[ethyl(methoxycarbonyl)amino]propan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 3-O-tert-butyl (2S,3aR,9bR)-6-chloro-5-methyl-9b-[(2-methylpropan-2-yl)oxycarbonyloxy]-2,3a-dihydro-1H-pyrrolo[2,3-c][2,1]benzoxazine-2,3-dicarboxylate
• CAS: 745066-07-3
• 化学式: C₄₃H₆₂ClN₃O₁₃
• 分子量: 864.431
• InChiKey: VRNCVLPIAPCNGO-CEOWQTFUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  60
• 可旋转键数：
  16
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  180
• 氢给体数：
  1
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  2-{(1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-5-[2-(ethylamino)-1-methylethyl]-8a-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl} 3-(1,1-dimethylethyl) (2S,3aR,9bR)-6-chloro-9b-({[(1,1-dimethylethyl)oxy]carbonyl} oxy)-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-C] [2,1]benzoxazine-2,3 (3aH)-dicarboxylate 、 氯甲酸甲酯 在 吡啶 、 4-二甲氨基吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 以86%的产率得到2-[ (1S,2R,4aS,5S,8R,8aR)-2-(acetyloxy)-5-(2-{ethyl [(methyloxy) carbonyl] amino}-1-methylethyl)-8a-HYD Roxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl] 3-(1,1-dimethylethyl) (2S,3aR,9bR)-6-chloro-9b-({[(1,1-dimethylethyl) oxy] carbonyl} oxy)-5-methyl-1,2,5,9b-tetrahydropyrrolo[2,3-c][2,1]benzoxazine-2,3 (3aH)-dicarboxylate
  参考文献：
  名称：

  [EN] ANTIPARASITIC TERPENE ALKALOIDS
  [FR] TERPENE ALCALOIDES ANTIPARASITIQUES

  摘要：

  公开号：

  WO2004072086A3