4,4''-dibutyryl-5,5''-dihydroxy-1,1'',6,6''-tetrahydro-[1,1':4',1''-terphenyl]-3,3''(2H,2''H)-dione | 1245811-05-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4,4''-dibutyryl-5,5''-dihydroxy-1,1'',6,6''-tetrahydro-[1,1':4',1''-terphenyl]-3,3''(2H,2''H)-dione
• CAS: 1245811-05-5
• 化学式: C₂₆H₃₀O₆
• 分子量: 438.521
• InChiKey: VWRQGURAAFNFRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.94
• 重原子数：
  32.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  108.74
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4,4''-dibutyryl-5,5''-dihydroxy-1,1'',6,6''-tetrahydro-[1,1':4',1''-terphenyl]-3,3''(2H,2''H)-dione 、 O-乙基羟胺 生成 4,4''-bis(1-(ethoxyimino)butyl)-5,5''-dihydroxy-1,1'',6,6''-tetrahydro-[1,1':4',1''-terphenyl]-3,3''(2H,2''H)-dione
  参考文献：
  名称：

  Dimeric cyclohexane-1,3-dione oximes inhibit wheat acetyl-CoA carboxylase and show anti-malarial activity

  摘要：

  A series of dimeric 1,3-cyclohexanedione oxime ethers were synthesized and found to have significant antiplasmodial activity with IC50's in the range 3-12 mu M. The most active dimer was tested in the Plasmodium berghei mouse model of malaria and at a dose of 48 mg/kg gave a 45% reduction in parasitaemia. Several commercial herbicides, all known to be inhibitors of maize acetyl-CoA carboxylase, were also tested for antimalarial activity, but were essentially inactive with the exception of butroxydim which gave an IC50 of 10 mu M. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.007
• 作为产物：
  描述：

  1.4-Bis-(β-acetyl-vinyl)-benzol 在 盐酸 、 4-二甲氨基吡啶 、 水 、 sodium 作用下， 以 乙醇 、 甲苯 为溶剂， 生成 4,4''-dibutyryl-5,5''-dihydroxy-1,1'',6,6''-tetrahydro-[1,1':4',1''-terphenyl]-3,3''(2H,2''H)-dione
  参考文献：
  名称：

  Dimeric cyclohexane-1,3-dione oximes inhibit wheat acetyl-CoA carboxylase and show anti-malarial activity

  摘要：

  A series of dimeric 1,3-cyclohexanedione oxime ethers were synthesized and found to have significant antiplasmodial activity with IC50's in the range 3-12 mu M. The most active dimer was tested in the Plasmodium berghei mouse model of malaria and at a dose of 48 mg/kg gave a 45% reduction in parasitaemia. Several commercial herbicides, all known to be inhibitors of maize acetyl-CoA carboxylase, were also tested for antimalarial activity, but were essentially inactive with the exception of butroxydim which gave an IC50 of 10 mu M. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.007