[2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] pent-4-ynoate | 1374137-45-7

• 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: [2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] pent-4-ynoate
• CAS: 1374137-45-7
• 化学式: C₄₅H₅₈O₃
• 分子量: 646.954
• InChiKey: HSLXVWOEAMRKIS-PIPWZEBLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.1
• 重原子数：
  48
• 可旋转键数：
  14
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  炔丙基脲 、 4-Oxo-4'-hydroxy-β-carotin 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 以52%的产率得到[2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl] pent-4-ynoate
  参考文献：
  名称：

  Introduction of click chemistry to carotenoids

  摘要：

  We describe the synthesis of carotenoid derivatives via the azide-alkyne click reaction and optimize the conditions for these sensitive molecules. After finding the mildest conditions possible for the reaction we were able to use the click reaction for the synthesis of PEG-carotenoid conjugates starting from carotenoid pentynoates and PEG azides. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.03.027

文献信息

• Introduction of click chemistry to carotenoids
  作者：Magdolna Háda、Veronika Nagy、Anikó Takátsy、József Deli、Jan Hait、Attila Agócs

  DOI：10.1016/j.tetlet.2012.03.027

  日期：2012.5

  We describe the synthesis of carotenoid derivatives via the azide-alkyne click reaction and optimize the conditions for these sensitive molecules. After finding the mildest conditions possible for the reaction we were able to use the click reaction for the synthesis of PEG-carotenoid conjugates starting from carotenoid pentynoates and PEG azides. (C) 2012 Elsevier Ltd. All rights reserved.