2,5-dihydroxy-3-[7-(3-hydroxy-3-methylbutyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione | 78860-52-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2,5-dihydroxy-3-[7-(3-hydroxy-3-methylbutyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
• CAS: 78860-52-3
• 化学式: C₃₂H₃₂N₂O₅
• 分子量: 524.616
• InChiKey: PHSPRDHEHFRXGY-UHFFFAOYSA-N

物化性质

• 沸点：
  815.6±65.0 °C(Predicted)
• 密度：
  1.368±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  126
• 氢给体数：
  5
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,5-dihydroxy-3-[7-(3-hydroxy-3-methylbutyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione 在 盐酸 作用下， 以 溶剂黄146 为溶剂， 以15 mg的产率得到去甲基阿斯吲醒 B1
  参考文献：
  名称：

  Arai, Kunizo; Shimizu, Sakae; Taguchi, Yasuhisa, Chemical and pharmaceutical bulletin, 1981, vol. 29, # 4, p. 991 - 999

  摘要：

  DOI：
• 作为产物：
  描述：

  [4-[3-[2,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-1H-indol-7-yl]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate 在 甲醇 、 potassium carbonate 作用下， 以90%的产率得到2,5-dihydroxy-3-[7-(3-hydroxy-3-methylbutyl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
  参考文献：
  名称：

  The basal SAR of a novel insulin receptor activator

  摘要：

  The synthesis and SAR of analogues prepared from novel insulin receptor activator 1 are described. Changes to the dihydroxyquinone core were not tolerated while functionalization of the two indoles contained in 1 resulted in little effect upon activation of the insulin receptor. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00206-7

文献信息

• Arai, Kunizo; Shimizu, Sakae; Taguchi, Yasuhisa, Chemical and pharmaceutical bulletin, 1981, vol. 29, # 4, p. 991 - 999
  作者：Arai, Kunizo、Shimizu, Sakae、Taguchi, Yasuhisa、Yamamoto, Yuzuru

  DOI：——

  日期：——
• The basal SAR of a novel insulin receptor activator
  作者：Harold B. Wood、Regina Black、Gino Salituro、Deborah Szalkowski、Zhihua Li、Yan Zhang、David E. Moller、Bei Zhang、A.Brian Jones

  DOI：10.1016/s0960-894x(00)00206-7

  日期：2000.6

  The synthesis and SAR of analogues prepared from novel insulin receptor activator 1 are described. Changes to the dihydroxyquinone core were not tolerated while functionalization of the two indoles contained in 1 resulted in little effect upon activation of the insulin receptor. (C) 2000 Elsevier Science Ltd. All rights reserved.