(E)-6-[4-Hydroxy-5-((2E,4E)-5-methyl-nona-2,4-dienoyl)-6-oxo-6H-pyran-2-yl]-hept-2-enoic acid | 808132-47-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (E)-6-[4-Hydroxy-5-((2E,4E)-5-methyl-nona-2,4-dienoyl)-6-oxo-6H-pyran-2-yl]-hept-2-enoic acid
• CAS: 808132-47-0
• 化学式: C₂₂H₂₈O₆
• 分子量: 388.461
• InChiKey: XCZAEVLPCCOHOI-FAYGQFBLSA-N

物化性质

• 沸点：
  562.7±50.0 °C(predicted)
• 密度：
  1.183±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  28.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  104.81
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (E)-6-[4-Hydroxy-5-((2E,4E)-5-methyl-nona-2,4-dienoyl)-6-oxo-6H-pyran-2-yl]-hept-2-enoic acid 在 sodium azide 、 N,N-二异丙基乙胺 作用下， 以 丙酮 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Myxopyronin B analogs as inhibitors of RNA polymerase, synthesis and biological evaluation

  摘要：

  A series of myxopyronin B analogs has been prepared via a convergent synthetic route and were tested for in vitro inhibitory activity against DNA-dependent RNA polymerase and antibacterial activity against E. coli and S. aureus. The parent lead compound proved to be very sensitive to even small changes. Only the achiral desmethyl myxopyronin B (1a) provided enhanced potency. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.08.045
• 作为产物：
  描述：

  (E)-6-[4-Hydroxy-5-((E)-3-hydroxy-5-methyl-non-4-enoyl)-6-oxo-6H-pyran-2-yl]-hept-2-enoic acid methyl ester 在 lithium hydroxide 、 甲基磺酰氯 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 18.0h， 生成 (E)-6-[4-Hydroxy-5-((2E,4E)-5-methyl-nona-2,4-dienoyl)-6-oxo-6H-pyran-2-yl]-hept-2-enoic acid
  参考文献：
  名称：

  Myxopyronin B analogs as inhibitors of RNA polymerase, synthesis and biological evaluation

  摘要：

  A series of myxopyronin B analogs has been prepared via a convergent synthetic route and were tested for in vitro inhibitory activity against DNA-dependent RNA polymerase and antibacterial activity against E. coli and S. aureus. The parent lead compound proved to be very sensitive to even small changes. Only the achiral desmethyl myxopyronin B (1a) provided enhanced potency. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.08.045