(3α,5β,6β,7α,8xi,9xi,14xi,17xi,20xi)-3,6,7-三羟基胆烷-24-酸 | 80150-01-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 中文名称: (3α,5β,6β,7α,8xi,9xi,14xi,17xi,20xi)-3,6,7-三羟基胆烷-24-酸
• 中文别名: 7,12-二甲基-3,9-二乙酰氧基苯并(a)蒽
• 英文名称: 7,12-dimethyl-3,9-diacetoxybenzanthracene
• 英文别名: 7,12-Dimethyl-3,9-diacetoxybenz(a)anthracene；(9-acetyloxy-7,12-dimethylbenzo[a]anthracen-3-yl) acetate
• CAS: 80150-01-2
• 化学式: C₂₄H₂₀O₄
• 分子量: 372.42
• InChiKey: CABXEAJDBBIAPB-UHFFFAOYSA-N

物化性质

• 熔点：
  185-191 °C(Solv: ethyl acetate (141-78-6); ethyl ether (60-29-7))
• 沸点：
  581.8±45.0 °C(Predicted)
• 密度：
  1.243±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

上下游信息

反应信息

• 作为产物：
  描述：

  3,9-Dimethoxy-7,12-dimethylbenzanthracene 在 吡啶 、 三溴化硼 作用下， 以 苯 为溶剂， 反应 2.0h， 生成 (3α,5β,6β,7α,8xi,9xi,14xi,17xi,20xi)-3,6,7-三羟基胆烷-24-酸
  参考文献：
  名称：

  Antiestrogenic properties of substituted benz[a]anthracene-3,9-diols

  摘要：

  The antiestrogenic potency of benz[a]anthracene-3,9-diol, as well as its 7- and 12-methyl derivatives, was evaluated by measuring he inhibition in the onset of estrus brought about by this compound in ovariectomized rats treated with 17beta-estradiol. At a dose of 0.5 mg and 7,12-dimethyl derivative caused a decrease in the percentage of rats in estrus from 78 to 44%. This decrease is identical with that caused by 0.05 mg of nafoxidine.

  DOI：

  10.1021/jm00345a018

文献信息

• MORREAL, C. E.;SINHA, D. K.;SCHNEIDER, S. L.;BRONSTEIN, R. E.;DAWIDZIK, J+, J. MED. CHEM., 1982, 25, N 3, 323-326
  作者：MORREAL, C. E.、SINHA, D. K.、SCHNEIDER, S. L.、BRONSTEIN, R. E.、DAWIDZIK, J+

  DOI：——

  日期：——
• Antiestrogenic properties of substituted benz[a]anthracene-3,9-diols
  作者：Charles E. Morreal、Dilip K. Sinha、Sara L. Schneider、Robert E. Bronstein、Jean Dawidzik

  DOI：10.1021/jm00345a018

  日期：1982.3

  The antiestrogenic potency of benz[a]anthracene-3,9-diol, as well as its 7- and 12-methyl derivatives, was evaluated by measuring he inhibition in the onset of estrus brought about by this compound in ovariectomized rats treated with 17beta-estradiol. At a dose of 0.5 mg and 7,12-dimethyl derivative caused a decrease in the percentage of rats in estrus from 78 to 44%. This decrease is identical with that caused by 0.05 mg of nafoxidine.