[6,10-Bis-(tert-butyl-dimethyl-silanyloxymethyl)-triphenylen-2-yl]-methanol | 673477-55-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: [6,10-Bis-(tert-butyl-dimethyl-silanyloxymethyl)-triphenylen-2-yl]-methanol
• CAS: 673477-55-9
• 化学式: C₃₃H₄₆O₃Si₂
• 分子量: 546.897
• InChiKey: BYNYEVKRDBZGEU-UHFFFAOYSA-N

物化性质

• 沸点：
  625.2±50.0 °C(Predicted)
• 密度：
  1.050±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.68
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  38.69
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  [6,10-Bis-(tert-butyl-dimethyl-silanyloxymethyl)-triphenylen-2-yl]-methanol 在 N-溴代丁二酰亚胺(NBS) 、 lithium copper bromide 、 二甲基硫 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 51.0h， 生成
  参考文献：
  名称：

  A possible improvement for structure-based drug design illustrated by the discovery of a Tat HIV-1 inhibitor

  摘要：

  The HIV-1 Tat protein is a promising target for AIDS therapy, due to its extra-cellular roles against the immune system. From the 2D-NMR structure of Tat, we have designed molecules, called TDS, able to bind to Tat and inhibit HIV-1 replication in vitro. This new family of antivirals is composed of a triphenylene aromatic ring substituted with at least one carbon chain bearing a succinimide group. These ligands are prepared from triphenylene or 2,6, 10-trimethylphenylene in 3-6 steps depending on the target molecule. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.095
• 作为产物：
  描述：

  2,6,10-trimethyltriphenylene 在 咪唑 、 lithium aluminium tetrahydride 、 sodium dichromate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成 [6,10-Bis-(tert-butyl-dimethyl-silanyloxymethyl)-triphenylen-2-yl]-methanol
  参考文献：
  名称：

  A possible improvement for structure-based drug design illustrated by the discovery of a Tat HIV-1 inhibitor

  摘要：

  The HIV-1 Tat protein is a promising target for AIDS therapy, due to its extra-cellular roles against the immune system. From the 2D-NMR structure of Tat, we have designed molecules, called TDS, able to bind to Tat and inhibit HIV-1 replication in vitro. This new family of antivirals is composed of a triphenylene aromatic ring substituted with at least one carbon chain bearing a succinimide group. These ligands are prepared from triphenylene or 2,6, 10-trimethylphenylene in 3-6 steps depending on the target molecule. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.095