[1S-(1α,3aβ,7aα)]octahydro-7a-methyl-1-[5-methyl-1-[4-methyl-4-[(trimethylsilyl)oxy]pentyl]-5-[(trimethylsilyl)oxy]hexyl]-4H-inden-4-one

• 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: [1S-(1α,3aβ,7aα)]octahydro-7a-methyl-1-[5-methyl-1-[4-methyl-4-[(trimethylsilyl)oxy]pentyl]-5-[(trimethylsilyl)oxy]hexyl]-4H-inden-4-one
• 英文别名: (1S,3aS,7aS)-1-[2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• 化学式: C₂₉H₅₈O₃Si₂
• 分子量: 510.949
• InChiKey: MJDVUKSWHVLPSL-FVVBACEJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.99
• 重原子数：
  34
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  [1S-(1α,3aβ,7aα)]octahydro-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyl-4H-inden-4-one 、 三甲基硅咪唑 以 二氯甲烷 、 水 、 乙酸乙酯 为溶剂， 以469 mg (91%)的产率得到[1S-(1α,3aβ,7aα)]octahydro-7a-methyl-1-[5-methyl-1-[4-methyl-4-[(trimethylsilyl)oxy]pentyl]-5-[(trimethylsilyl)oxy]hexyl]-4H-inden-4-one
  参考文献：
  名称：

  Vitamin D.sub.3 analogs with bis C-20 side chains

  摘要：

  本发明提供了公式I的维生素D.sub.3类似物，其中：X是H.sub.2或CH.sub.2; Y是氢、羟基或氟; Z是羟基; R.sub.1和R.sub.2是(C.sub.1-C.sub.4)烷基或氟代烷基，或者R.sub.1和R.sub.2与C.sub.25一起形成(C.sub.3-C.sub.6)环烷基或环氟代烷基; R.sub.3和R.sub.4是(C.sub.1-C.sub.4)烷基或氟代烷基，或者R.sub.3和R.sub.4与C.sub.25一起形成(C.sub.3-C.sub.6)环烷基或环氟代烷基; A是单键或双键; B.sub.1是单键、E-双键、Z-双键或三键; B.sub.2是单键、E-双键、Z-双键或三键; 以及其前药、中间体和制备这些类似物的方法，含有这些类似物的制药组合物以及治疗骨质疏松症、甲状旁腺功能亢进和自身免疫性疾病的方法。

  公开号：

  US06030962A1

文献信息

• Method of using vitamin D.sub.3 analogs with bis C-20 side chains
  申请人：Hoffmann-La Roche Inc.

  公开号：US06008209A1

  公开（公告）日：1999-12-28

  This invention provides a method of treating or preventing neoplastic diseases. The method comprises adminstering to a host in need of such treatment or prevention an effective amount of a Vitamin D.sub.3 analog of the Formula I wherein: X is H.sub.2 or CH.sub.2 ; Y is hydrogen, hydroxy or fluorine; Z is hydroxy; R.sub.1 and R.sub.2 are a (C.sub.1 -C.sub.4) alkyl or fluoroalkyl, or R.sub.1 and R.sub.2 together with C.sub.25 form a (C.sub.3 -C.sub.6) cycloalkyl or cyclofluoroalkyl; R.sub.3 and R.sub.4 are a (C.sub.1 -C.sub.4) alkyl or fluoroalkyl, or R.sub.3 and R.sub.4 together with C.sub.25' form a (C.sub.3 -C.sub.6)cycloalkyl or cyclofluoroalkyl; A is a single bond or a double bond; B.sub.1 is a single bond, an E-double bond, a Z-double bond or a triple bond; and B.sub.2 is a single bond, an E-double bond, a Z-double bond or a triple bond; or a prodrug thereof.

  本发明提供了一种治疗或预防肿瘤性疾病的方法。该方法包括向需要此类治疗或预防的宿主施用一种有效量的公式I的维生素D.sub.3类似物，其中：X为H.sub.2或CH.sub.2；Y为氢、羟基或氟；Z为羟基；R.sub.1和R.sub.2为(C.sub.1-C.sub.4)烷基或氟代烷基，或R.sub.1和R.sub.2与C.sub.25一起形成(C.sub.3-C.sub.6)环烷基或环氟代烷基；R.sub.3和R.sub.4为(C.sub.1-C.sub.4)烷基或氟代烷基，或R.sub.3和R.sub.4与C.sub.25'一起形成(C.sub.3-C.sub.6)环烷基或环氟代烷基；A为单键或双键；B.sub.1为单键、E-双键、Z-双键或三键；B.sub.2为单键、E-双键、Z-双键或三键；或其前体药物。