phloroacetophenon[4]arene | 1477519-90-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: phloroacetophenon[4]arene
• 英文别名: 1-(11,17,23-Triacetyl-4,6,10,12,16,18,22,24,25,26,27,28-dodecahydroxy-2,8,14,20-tetraphenyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)ethanone；1-(11,17,23-triacetyl-4,6,10,12,16,18,22,24,25,26,27,28-dodecahydroxy-2,8,14,20-tetraphenyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)ethanone
• CAS: 1477519-90-6；1477519-91-7；1477519-92-8；1477519-93-9
• 化学式: C₆₀H₄₈O₁₆
• 分子量: 1025.03
• InChiKey: QMDVSEVWSZBTLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  76
• 可旋转键数：
  8
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  311
• 氢给体数：
  12
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  2,4,6-三羟基苯乙酮一水合物 、 苯甲醛 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 0.25h， 以40%的产率得到phloroacetophenon[4]arene
  参考文献：
  名称：

  Synthesis of a phloroacetophenon[4]arene consisting of four isomers via the one-pot, acid-catalysed condensation of phloroacetophenone with benzaldehyde

  摘要：

  A phloroacetophenon[4]arene (3) consisting of four isomers was synthesised for the first time via the condensation of phloroacetophenone and benzaldehyde in a one-pot reaction with refluxing toluene in the presence of catalytic amounts of TsOHH2O for a maximum yield of 64%. The conformational elucidation of four isomers (3a-d) by H-1 NMR spectroscopy and X-ray crystal structure analysis showed them to be cone, partial cone, 1,3-alternate and 1,2-alternate types of conformations, respectively.

  DOI：

  10.1080/10610278.2013.822969

文献信息

• Synthesis of a phloroacetophenon[4]arene consisting of four isomers via the one-pot, acid-catalysed condensation of phloroacetophenone with benzaldehyde
  作者：Akihito Yashiro、Keita Onodera、Chunlei Li、Yukiko Suzuki、Hiroshi Katagiri、Shingo Sato

  DOI：10.1080/10610278.2013.822969

  日期：2014.1.2

  A phloroacetophenon[4]arene (3) consisting of four isomers was synthesised for the first time via the condensation of phloroacetophenone and benzaldehyde in a one-pot reaction with refluxing toluene in the presence of catalytic amounts of TsOHH2O for a maximum yield of 64%. The conformational elucidation of four isomers (3a-d) by H-1 NMR spectroscopy and X-ray crystal structure analysis showed them to be cone, partial cone, 1,3-alternate and 1,2-alternate types of conformations, respectively.