(2S,3R,4S,6R)-2-((3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[α]phenanthren-3-yloxy)-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate | 1207068-65-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (2S,3R,4S,6R)-2-((3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[α]phenanthren-3-yloxy)-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate
• 英文别名: (2S,3R,4S,6R)-2-((3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[alpha]phenanthren-3-yloxy)-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate；[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxan-3-yl] acetate
• CAS: 1207068-65-2
• 化学式: C₂₉H₄₅NO₅
• 分子量: 487.68
• InChiKey: IPXJNLTYVCOSCD-BCOKTEHKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  65.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  去氢表雄酮 、 4-(dimethylamino)-2-fluoro-6-methyltetrahydro-2H-pyran-3-yl acetate 、 trifluoroborane diethyl ether 、 甲醇 以 乙酸乙酯 为溶剂， 以to obtain (2S,3R,4S,6R)-2-((3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[α]phenanthren-3-yloxy)-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate (19 mg, 38%) as a white solid after column chromatography (1:19 methanol:ethyl acetate)的产率得到(2S,3R,4S,6R)-2-((3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[α]phenanthren-3-yloxy)-4-(dimethylamino)-6-methyltetrahydro-2H-pyran-3-yl acetate
  参考文献：
  名称：

  SELECTIVE OXIDATION OF C-H BONDS OF MODIFIED SUBSTRATES BY P450 MONOOXYGENASE

  摘要：

  本发明提供了一种利用经过改造的突变型细胞色素P450单加氧酶和改造的底物进行非活化C-H键的区域和立体选择性氧化的方法。

  公开号：

  US20120190635A1

文献信息

• [EN] SELECTIVE OXIDATION OF C-H BONDS OF MODIFIED SUBSTRATES BY P450 MONOOXYGENASE<br/>[FR] OXYDATION SÉLECTIVE DE LIAISONS C-H DE SUBSTRATS MODIFIÉS PAR UNE MONO-OXYGÉNASE À P450
  申请人：UNIV MICHIGAN

  公开号：WO2011038313A2

  公开（公告）日：2011-03-31

  The present invention provides regio- and stereoselective oxidation of unactivated C-H bonds using an engineered mutant cytochrome P450 monooxygenase and an engineered substrate.