Oestra-1,3,5(10)-trien-3-ol | 53-63-4

• 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: Oestra-1,3,5(10)-trien-3-ol
• 英文别名: (13S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• CAS: 53-63-4
• 化学式: C₁₈H₂₄O
• 分子量: 256.388
• InChiKey: HJKVPZJVBHWFCQ-HLYMMOCJSA-N

物化性质

• 熔点：
  135.5-137 °C
• 沸点：
  399.8±31.0 °C(Predicted)
• 密度：
  1.087±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Oestra-1,3,5(10)-trien-3-ol 在 2,4,6-三甲基吡啶 、 4-二甲氨基吡啶 、 lithium aluminium tetrahydride 、 1,3-双(二苯基膦)丙烷 、 palladium diacetate 、 三乙胺 、 pyridinium chlorochromate 作用下， 以 乙醚 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 9.67h， 生成 1,3,5(10)-estratriene-3-carbaldehyde
  参考文献：
  名称：

  非环状底物的α-羟基磷酸酯-磷酸盐重排-一些新发现†

  摘要：

  用（R）-1-苯基乙胺拆分外消旋的乙基氢（1-羟基-2-甲基硫烷基-1-苯基乙基）膦酸酯。（-）-对映异构体的（R）-构型通过化学相关性确定。用衍生自3-羟基-1,3,5（10）-雌三烯-17-的取代的重氮甲烷对（-）-对映异构体进行酯化反应，得到了两种HPLC分离的差向异构膦酸酯。在硫原子上用氟代硫酸甲酯进行甲基化并用强碱处理会引起α-羟基膦酸酯-磷酸盐重排，形成二甲基硫醚和两种对映体纯的烯醇式磷酸酯。它们的油性干扰了单晶X射线结构分析，从而确定了磷原子的立体化学。

  DOI：

  10.1039/c8ob00419f

文献信息

• Steroid sulphatase inhibitors
  申请人：Reed John Michael

  公开号：US20070021624A1

  公开（公告）日：2007-01-25

  A method of inhibiting steroid sulphatase activity in a subject in need of same is described. The method comprises administering to said subject a steroid sulphatase inhibiting amount of a ring system compound; which ring system compound comprises a ring to which is attached a sulphamate group of the formula wherein each of R 1 and R 2 is independently selected from H, alkyl, alkenyl, cycloalkyl and aryl, or together represent alkylene optionally containing one or more hetero atoms or groups in the alkylene chain; and wherein said compound is an inhibitor of an enzyme having steroid sulphatase activity (E.C.3.1.6.2); and if the sulphamate group of said compound is replaced with a sulphate group to form a sulphate compound and incubated with a steroid sulphatase enzyme (E.C.3.1.6.2) at a pH 7.4 and 37° C. it would provide a K m value of less than 50 μM.
• Biomarkers of Cancer Risk and Their Use in Cancer Detection and Prevention
  申请人：Cavalieri Ercole

  公开号：US20080187925A1

  公开（公告）日：2008-08-07

  Certain embodiments of the present invention provide methods for identifying subjects that have, or are at risk for developing, cancer and for determining the effectiveness of preventive cancer treatments.
• Hormone Replacement Therapy
  申请人：Zhu Bao Ting

  公开号：US20080293683A1

  公开（公告）日：2008-11-27

  A hormone replacement therapy formulation and method comprising selective estrogenic compounds which preferentially stimulate the estrogen receptor alpha over the estrogen receptor beta.
• COMPOUNDS THAT INHIBIT OESTRONE SULPHATASE; COMPOSITIONS THEREOF; AND METHODS EMPLOYING THE SAME
  申请人：REED Michael John

  公开号：US20100197647A1

  公开（公告）日：2010-08-05

  Disclosed and claimed are compounds suitable for use as an inhibitor of oestrone sulphatase in a subject in need thereof, as well as compositions containing such compounds and methods for using such compounds. Such compounds can be a sulphamate compound that has the Formula (X) and wherein X is a sulphamate group, and Y is CH 2 and optionally any other H attached directly to the ring system is substituted by another group
• US7342004B2
  申请人：——

  公开号：US7342004B2

  公开（公告）日：2008-03-11