2-(4,4'-dibenzyloxybenzhydryl)benzylalcohol | 96673-63-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 2-(4,4'-dibenzyloxybenzhydryl)benzylalcohol
• 英文别名: 2-[bis(4-benzyloxyphenyl)methyl]benzyl alcohol；[2-[Bis(4-phenylmethoxyphenyl)methyl]phenyl]methanol
• CAS: 96673-63-1
• 化学式: C₃₄H₃₀O₃
• 分子量: 486.61
• InChiKey: XPZYXVLBYLNUOK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  38.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(4,4'-dibenzyloxybenzhydryl)benzylalcohol 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 三溴化磷 作用下， 以 甲醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 20.0~70.0 ℃ 、303.98 kPa 条件下， 反应 22.5h， 生成 4.4'-Dihydroxy-triphenylmethan-2'-essigsaeure
  参考文献：
  名称：

  Nitrophenyl Derivatives as Aldose Reductase Inhibitors

  摘要：

  Nitrophenyl derivatives ere recently discovered as a new class of ALR2 inhibitors by means of docking and database screening of the National Cancer Institute database of organic molecules. The nitro group was predicted to bind to the Tyr48 and His110 active site residues of the enzyme. the site adhere acidic ALR2 inhibitors such as carboxylic acids bind in their anionic form. Given the novelty of these Compounds. we decided to expand their structure-activity relationships by synthesizing and testing a series of derivatives and the corresponding compounds having a carboxylic group instead of the nitro moiety: the results obtained were rationalized by means of docking and molecular dynamics simulations. On the whole there is an agreement between inhibitory data and the results of molecular modeling experiments. supporting the hypothesized binding mode of these compounds. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00318-8
• 作为产物：
  描述：

  methyl 2-(4,4'-dibenzyloxybenzhydryl)benzoate 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 1.5h， 以86%的产率得到2-(4,4'-dibenzyloxybenzhydryl)benzylalcohol
  参考文献：
  名称：

  Nitrophenyl Derivatives as Aldose Reductase Inhibitors

  摘要：

  Nitrophenyl derivatives ere recently discovered as a new class of ALR2 inhibitors by means of docking and database screening of the National Cancer Institute database of organic molecules. The nitro group was predicted to bind to the Tyr48 and His110 active site residues of the enzyme. the site adhere acidic ALR2 inhibitors such as carboxylic acids bind in their anionic form. Given the novelty of these Compounds. we decided to expand their structure-activity relationships by synthesizing and testing a series of derivatives and the corresponding compounds having a carboxylic group instead of the nitro moiety: the results obtained were rationalized by means of docking and molecular dynamics simulations. On the whole there is an agreement between inhibitory data and the results of molecular modeling experiments. supporting the hypothesized binding mode of these compounds. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00318-8

文献信息

• Triphenylmethane derivatives
  申请人：Kyowa Hakko Gogyo Co., Ltd.

  公开号：US05112867A1

  公开（公告）日：1992-05-12

  A triphenylmethane derivative represented by the following general formula: ##STR1## exhibits born absorption inhibiting effects and is useful as a medicament for treating osteoporosis.

  以下通用公式表示的三苯甲烷衍生物：##STR1##，具有出生吸收抑制作用，并可用作治疗骨质疏松症的药物。
• US5112867A
  申请人：——

  公开号：US5112867A

  公开（公告）日：1992-05-12
• US5413997A
  申请人：——

  公开号：US5413997A

  公开（公告）日：1995-05-09