| 233749-79-6

• 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
• CAS: 233749-79-6
• 化学式: C₂₁H₃₂O
• 分子量: 300.484
• InChiKey: YWIMHKRJSMYDSM-WTNASJBWSA-N

物化性质

• 沸点：
  391.4±21.0 °C(predicted)
• 密度：
  0.98±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.71
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 氢氧化钾 、 silver nitrate 作用下， 以 乙醇 为溶剂， 生成 ((1S,4aR,7S,8aS,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-acetic acid
  参考文献：
  名称：

  Pimarane cyclooxygenase 2 (COX-2) inhibitor and its structure–activity relationship

  摘要：

  The structure-activity relationship and molecular modelings of a novel pimarane COX-2 inhibitor are reported. Particularly, a series of linker extended analogues designed on the basis of these studies exhibited significantly enhanced COX-2 inhibitory activities and selectivities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00004-x
• 作为产物：
  描述：

  (1R,4aR,7S)-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1-phenanthrenecarbaldehyde 在 对甲苯磺酸 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Pimarane cyclooxygenase 2 (COX-2) inhibitor and its structure–activity relationship

  摘要：

  The structure-activity relationship and molecular modelings of a novel pimarane COX-2 inhibitor are reported. Particularly, a series of linker extended analogues designed on the basis of these studies exhibited significantly enhanced COX-2 inhibitory activities and selectivities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00004-x

文献信息

• Synthesis and anti-inflammatory effects of novel pimarane diterpenoid analogs
  作者：Young-Ger Suh、Kwang-Ok Lee、Sung-Hyun Moon、Seung-Yong Seo、Yong-Sil Lee、Seok-Ho Kim、Seung-Mann Paek、Young-Ho Kim、Yun-Sang Lee、Jae Min Jeong、Seung Jin Lee、Sang Geon Kim

  DOI：10.1016/j.bmcl.2004.04.054

  日期：2004.7

  Syntheses and excellent anti-inflammatory effects of a series of novel acanthoic acid analogs are reported. In particular, the mechanistic basis for their anti-inflammatory effects is also described. (C) 2004 Elsevier Ltd. All rights reserved.