9a-benzyl-4-(4-hydroxyphenyl)-7-methoxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one | 909555-44-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 9a-benzyl-4-(4-hydroxyphenyl)-7-methoxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
• 英文别名: 9a-benzyl-4-(4-hydroxyphenyl)-7-methoxy-2,9-dihydro-1H-fluoren-3-one
• CAS: 909555-44-8
• 化学式: C₂₇H₂₄O₃
• 分子量: 396.486
• InChiKey: JBBCQPCMRNRUNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  9a-benzyl-4-(4-hydroxyphenyl)-7-methoxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one 在 三氯化铝 、 偶氮二甲酸二异丙酯 、 异丙硫醇 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 9.0h， 生成 2-[4-(9a-benzyl-7-hydroxy-3-oxo-2,3,9,9a-tetrahydro-1H-fluoren-4-yl)phenoxy]-N,N-dimethylethanamine
  参考文献：
  名称：

  A Structure-Guided Approach to an Orthogonal Estrogen-Receptor-Based Gene Switch Activated by Ligands Suitable for in Vivo Studies

  摘要：

  A strategy to obtain a fully orthogonal estrogen-receptor-based gene switch responsive to molecules with acceptable pharmacological properties is presented. From a series of tetrahydrofluorenones active on the wild-type estrogen receptor (ER) an inactive analogue is chosen as a new lead compound. Coevolution of receptor mutants and ligands leads to an ER-based gene switch suitable for studies in animal models.

  DOI：

  10.1021/jm060516e
• 作为产物：
  描述：

  9a-benzyl-7-methoxy-1,2,8,9,9a-tetrahydro-3H-fluoren-3-one 在 盐酸 、 四(三苯基膦)钯 、 溴 、 碳酸氢钠 作用下， 以 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 25.25h， 生成 9a-benzyl-4-(4-hydroxyphenyl)-7-methoxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
  参考文献：
  名称：

  A Structure-Guided Approach to an Orthogonal Estrogen-Receptor-Based Gene Switch Activated by Ligands Suitable for in Vivo Studies

  摘要：

  A strategy to obtain a fully orthogonal estrogen-receptor-based gene switch responsive to molecules with acceptable pharmacological properties is presented. From a series of tetrahydrofluorenones active on the wild-type estrogen receptor (ER) an inactive analogue is chosen as a new lead compound. Coevolution of receptor mutants and ligands leads to an ER-based gene switch suitable for studies in animal models.

  DOI：

  10.1021/jm060516e

文献信息

• A Structure-Guided Approach to an Orthogonal Estrogen-Receptor-Based Gene Switch Activated by Ligands Suitable for in Vivo Studies
  作者：Olaf Kinzel、Daniela Fattori、Ester Muraglia、Paola Gallinari、Maria Chiara Nardi、Chantal Paolini、Giuseppe Roscilli、Carlo Toniatti、Odalys Gonzalez Paz、Ralph Laufer、Armin Lahm、Anna Tramontano、Riccardo Cortese、Raffaele De Francesco、Gennaro Ciliberto、Uwe Koch

  DOI：10.1021/jm060516e

  日期：2006.9.1

  A strategy to obtain a fully orthogonal estrogen-receptor-based gene switch responsive to molecules with acceptable pharmacological properties is presented. From a series of tetrahydrofluorenones active on the wild-type estrogen receptor (ER) an inactive analogue is chosen as a new lead compound. Coevolution of receptor mutants and ligands leads to an ER-based gene switch suitable for studies in animal models.