Methyl 2-[[9,14,19,24,26,28,30,32-octamethoxy-34-(2-methoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]acetate | 1593914-90-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Methyl 2-[[9,14,19,24,26,28,30,32-octamethoxy-34-(2-methoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]acetate
• 英文别名: methyl 2-[[9,14,19,24,26,28,30,32-octamethoxy-34-(2-methoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]acetate
• CAS: 1593914-90-9
• 化学式: C₄₉H₅₄O₁₄
• 分子量: 866.959
• InChiKey: KKOFJIBLJHYPGB-UHFFFAOYSA-N

物化性质

• 熔点：
  153.5-155.1 °C
• 沸点：
  967.8±65.0 °C(predicted)
• 密度：
  1.190±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.2
• 重原子数：
  63
• 可旋转键数：
  16
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  145
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  Methyl 2-[[9,14,19,24,26,28,30,32-octamethoxy-34-(2-methoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]acetate 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 12.0h， 以93%的产率得到2-[[34-(Carboxymethoxy)-9,14,19,24,26,28,30,32-octamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]acetic acid
  参考文献：
  名称：

  Proton Transfer in Host–Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines

  摘要：

  Host-guest complexation between a novel difunctional pillar[S]arene-based host H and alkyldiamines was fully investigated in both solution and the solid state. Proton transfer from the carboxylic acid groups to the amine units occurred in the principle by undergoing an acid base reaction. Driven by the cooperativity of electrostatic interactions, multiple C-H center dot center dot center dot pi interactions, and H-bonds, the guests penetrated into the cavity of H to form pseudorotaxane-type inclusion complexes with relatively high binding affinities.

  DOI：

  10.1021/ol500857w
• 作为产物：
  描述：

  1,4-dimethoxypillar[4]arene[1]hydroquinone 、 氯乙酸甲酯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以91%的产率得到Methyl 2-[[9,14,19,24,26,28,30,32-octamethoxy-34-(2-methoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxy]acetate
  参考文献：
  名称：

  Proton Transfer in Host–Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines

  摘要：

  Host-guest complexation between a novel difunctional pillar[S]arene-based host H and alkyldiamines was fully investigated in both solution and the solid state. Proton transfer from the carboxylic acid groups to the amine units occurred in the principle by undergoing an acid base reaction. Driven by the cooperativity of electrostatic interactions, multiple C-H center dot center dot center dot pi interactions, and H-bonds, the guests penetrated into the cavity of H to form pseudorotaxane-type inclusion complexes with relatively high binding affinities.

  DOI：

  10.1021/ol500857w

文献信息

• Proton Transfer in Host–Guest Complexation between a Difunctional Pillar[5]arene and Alkyldiamines
  作者：Guocan Yu、Bin Hua、Chengyou Han

  DOI：10.1021/ol500857w

  日期：2014.5.2

  Host-guest complexation between a novel difunctional pillar[S]arene-based host H and alkyldiamines was fully investigated in both solution and the solid state. Proton transfer from the carboxylic acid groups to the amine units occurred in the principle by undergoing an acid base reaction. Driven by the cooperativity of electrostatic interactions, multiple C-H center dot center dot center dot pi interactions, and H-bonds, the guests penetrated into the cavity of H to form pseudorotaxane-type inclusion complexes with relatively high binding affinities.