o-Benzyloxybenzoylaceton | 57279-19-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: o-Benzyloxybenzoylaceton
• 英文别名: 1-(2-phenylmethoxyphenyl)butane-1,3-dione
• CAS: 57279-19-3
• 化学式: C₁₇H₁₆O₃
• 分子量: 268.312
• InChiKey: LJMVLURLRAVGEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.43
• 重原子数：
  20.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  o-Benzyloxybenzoylaceton 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 6-(2-(Benzyloxy)phenyl)-2,4,6-trioxohexanoic acid
  参考文献：
  名称：

  Triketoacid inhibitors of HIV-integrase: A new chemotype useful for probing the integrase pharmacophore

  摘要：

  Integrase is one of three enzymes expressed by HIV and represents a validated target for therapy. This study reports on the discovery of a new triketoacid-based chemotype that selectively inhibits the strand transfer reaction of HIV-integrase. SAR studies showed that the template binds to integrase in a manner similar to the diketoacid-based inhibitors. Moreover, comparison of the new chemotype to two different diketoacid templates led us to propose two aryl-binding domains in the inhibitor binding site. This information was used to design a new diketoacid template with improved activity against the enzyme. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.010
• 作为产物：
  描述：

  2-苄氧基苯乙酮 、 乙酸乙酯 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 o-Benzyloxybenzoylaceton
  参考文献：
  名称：

  Triketoacid inhibitors of HIV-integrase: A new chemotype useful for probing the integrase pharmacophore

  摘要：

  Integrase is one of three enzymes expressed by HIV and represents a validated target for therapy. This study reports on the discovery of a new triketoacid-based chemotype that selectively inhibits the strand transfer reaction of HIV-integrase. SAR studies showed that the template binds to integrase in a manner similar to the diketoacid-based inhibitors. Moreover, comparison of the new chemotype to two different diketoacid templates led us to propose two aryl-binding domains in the inhibitor binding site. This information was used to design a new diketoacid template with improved activity against the enzyme. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.010

文献信息

• AMES D. E.; RIBEIRO O., J. CHEM. SOC. PERKIN TRANS. PART 1 <JCPK-BH>, 1975, NO 14, 1390-1395
  作者：AMES D. E.、 RIBEIRO O.

  DOI：——

  日期：——