3-methoxy-7-methyl-D-homo-6-oxa-8(14)-secoestra-1,3,5(10),9(11)-tetraene-14,17a-dione | 664369-52-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3-methoxy-7-methyl-D-homo-6-oxa-8(14)-secoestra-1,3,5(10),9(11)-tetraene-14,17a-dione
• 英文别名: 2-[2-(7-Methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)ethyl]-2-methylcyclohexane-1,3-dione
• CAS: 664369-52-2
• 化学式: C₂₀H₂₄O₄
• 分子量: 328.408
• InChiKey: AEKXCPNTFXBUMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-methoxy-7-methyl-D-homo-6-oxa-8(14)-secoestra-1,3,5(10),9(11)-tetraene-14,17a-dione 在 三氟乙酸 作用下， 以 苯 为溶剂， 以35%的产率得到7-methyl-3-methoxy-D-homo-6-oxaestra-1,3,5(10),8,14-pentaen-17a-one
  参考文献：
  名称：

  Ionic hydrogenation of estra-1,3,5(10),8,14-pentaenes

  摘要：

  The direction of ionic hydrogenation of estra-1,3,5(10),8,14-pentaenes with triethylsilane in the presence of trifluoroacetic acid is determined by the nature of substituents in the A and B rings. The hydrogenation of 7 beta-methyl-3-methoxy-D-homo-6-oxaestra-1,3,5(10),8,14-pentaen-17a beta-yl acetate gives mainly 9 beta-analog, which provides the possibility for synthesizing new inhibitors of enzymes responsible for metabolism of steroidal estrogens.

  DOI：

  10.1134/s1070428012090175

文献信息

• Preparation and spatial structure of methyl ether of 7β-methyl-D-homo-6-oxaestra-1,3,5(10),8(9)-tetraen-17a-one
  作者：S. N. Morozkina、N. N. Zashikhina、S. I. Selivanov、A. G. Shavva

  DOI：10.1134/s1070363214090138

  日期：2014.9

  Procedure of preparation of 7β-methyl-D-homo-6-oxa-1,3,5(10),8,(9)-estratetraen-17a-one methyl ether has been developed; the product conformation in the solution has been studied by NMR spectroscopy. Comparison of the experimental data with simulation of similar compounds docking into the ligand-binding pocket of the estrogens α-receptor has suggested that such steroids are promising for preparation of biologically

  已经开发了制备7β-甲基-D-homo-6-oxa-1,3,5（10），8，（9）-底物17a-甲基醚的制备方法; 通过NMR光谱研究了溶液中的产物构象。将实验数据与对接至雌激素α-受体的配体结合袋中的类似化合物的模拟进行比较表明，此类类固醇有望用于制备其作用不会被雌激素受体介导的生物活性物质。