(3S,3aS,10bS)-8-methoxy-3a-methyl-1,2,3,4,5,10b-hexahydroindeno[4,5-b][1]benzothiol-3-ol | 203117-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: (3S,3aS,10bS)-8-methoxy-3a-methyl-1,2,3,4,5,10b-hexahydroindeno[4,5-b][1]benzothiol-3-ol
• CAS: 203117-63-9
• 化学式: C₁₇H₂₀O₂S
• 分子量: 288.411
• InChiKey: IADOTKNACIQELB-KMFMINBZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  20.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  29.46
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (3S,3aS,10bS)-8-methoxy-3a-methyl-1,2,3,4,5,10b-hexahydroindeno[4,5-b][1]benzothiol-3-ol 在 乙硫醇钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以30%的产率得到(3S,3aS,10bS)-3a-Methyl-2,3,3a,4,5,10b-hexahydro-1H-10-thia-cyclopenta[a]fluorene-3,8-diol
  参考文献：
  名称：

  B-Ring unsaturated estrogens: biological evaluation of 17α-Dihydroequilein and novel B-Nor-6-thiaequilenins as tissue selective estrogens

  摘要：

  The pharmacology and SAR of representative equine estogens is described. 17alpha-Dihydroequilenin was found to prevent bone loss after 5 weeks of oral administration to ovariectornized rats. The stereochemical significance of the D-ring and the C/D ring juncture was investigated with a series of benzothiophene-based equilenin analogues. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.09.060
• 作为产物：
  描述：

  2,3,3a,4,5,6,7,7a-octahydro-7a-hydroxy-7-[(3-methoxyphenyl)thio]-3aβ-methyl-1H-indene-3,6-dione 在 palladium on activated charcoal sodium tetrahydroborate 、 三氯化铝 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 生成 (3S,3aS,10bS)-8-methoxy-3a-methyl-1,2,3,4,5,10b-hexahydroindeno[4,5-b][1]benzothiol-3-ol
  参考文献：
  名称：

  B-Ring unsaturated estrogens: biological evaluation of 17α-Dihydroequilein and novel B-Nor-6-thiaequilenins as tissue selective estrogens

  摘要：

  The pharmacology and SAR of representative equine estogens is described. 17alpha-Dihydroequilenin was found to prevent bone loss after 5 weeks of oral administration to ovariectornized rats. The stereochemical significance of the D-ring and the C/D ring juncture was investigated with a series of benzothiophene-based equilenin analogues. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.09.060

文献信息

• B-Ring unsaturated estrogens: biological evaluation of 17α-Dihydroequilein and novel B-Nor-6-thiaequilenins as tissue selective estrogens
  作者：Charles W Lugar、David Magee、Mary D Adrian、Pamela Shetler、Henry U Bryant、Jeffrey A Dodge

  DOI：10.1016/j.bmcl.2003.09.060

  日期：2003.12

  The pharmacology and SAR of representative equine estogens is described. 17alpha-Dihydroequilenin was found to prevent bone loss after 5 weeks of oral administration to ovariectornized rats. The stereochemical significance of the D-ring and the C/D ring juncture was investigated with a series of benzothiophene-based equilenin analogues. (C) 2003 Published by Elsevier Ltd.