dimethyl (2β,3α,4α,8α,9α,10β,12β,13α,16α,17β)-6-tert-butoxycarbonylaminoethyl-6-aza-19-oxa-5,7-dioxoheptacyclo[9.6.1.1(3,9).1(13,16).0(2,10).0(4,8).0(12,17)]icosa-14-ene-1,11-dicarboxylate | 1198278-36-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: dimethyl (2β,3α,4α,8α,9α,10β,12β,13α,16α,17β)-6-tert-butoxycarbonylaminoethyl-6-aza-19-oxa-5,7-dioxoheptacyclo[9.6.1.1(3,9).1(13,16).0(2,10).0(4,8).0(12,17)]icosa-14-ene-1,11-dicarboxylate
• 英文别名: dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13R,16S,17S)-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dioxo-18-oxa-6-azaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icos-14-ene-1,11-dicarboxylate
• CAS: 1198278-36-2
• 化学式: C₂₉H₃₆N₂O₉
• 分子量: 556.613
• InChiKey: VLSYFPXIPWJQCL-AHFRZWJVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  40
• 可旋转键数：
  9
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  138
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  dimethyl (2β,3α,4α,8α,9α,10β,12β,13α,16α,17β)-6-tert-butoxycarbonylaminoethyl-6-aza-19-oxa-5,7-dioxoheptacyclo[9.6.1.1(3,9).1(13,16).0(2,10).0(4,8).0(12,17)]icosa-14-ene-1,11-dicarboxylate 、 丁炔二酸二甲酯 在 RuH₂(CO)(PPh₃)₃ 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.03h， 以85%的产率得到tetramethyl (2β,3α,4α,8α,9α,10β,12β,13α,14β,17β,18α,19β)-6(2'-tert-butoxycarbonylaminoethyl)-6-aza-21-oxa-5,7-dioxo-octacyclo[9.8.1.1(3,9).1(13,18).0(2,10).0(4,8).0(12,19).0(14,17)]docosa-15-ene-1,11,15,16-tetracarboxylate
  参考文献：
  名称：

  Rapid synthesis of cyclobutene diesters using a microwave-accelerated ruthenium-catalysed [2+2] cycloaddition

  摘要：

  A range of cyclobutene diesters was synthesised using a ruthenium-catalysed, microwave-assisted, [2+2] cycloaddition. Excellent yields of the desired products were realised using reaction times of only 2 min. Crown Copyright (C) 2010 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.08.119
• 作为产物：
  描述：

  (1α,2α,6α,7α)-4-(2'-tert-butoxycarbonylaminoethyl)-4-azatricyclo[5.2.1.0^2,6]deca-8-ene-3,5-dione 、 dimethyl (1α,2β,3α,5α,6β,7α)-4-oxatetracyclo[5.2.1.0^3,5]deca-8-ene-3,5-dicarboxylate 以 四氢呋喃 为溶剂， 反应 70.0h， 以33%的产率得到dimethyl (2β,3α,4α,8α,9α,10β,12β,13α,16α,17β)-6-tert-butoxycarbonylaminoethyl-6-aza-19-oxa-5,7-dioxoheptacyclo[9.6.1.1(3,9).1(13,16).0(2,10).0(4,8).0(12,17)]icosa-14-ene-1,11-dicarboxylate
  参考文献：
  名称：

  Binding of the terephthalate dianion by di- tri- and tetrathiourea functionalised fused [3] and [5]polynorbornane based hosts

  摘要：

  新的二硫脲、三硫脲和四硫脲官能化融合[3]和[5]聚降冰片烷基主体1-6对对苯二甲酸酯2−的亲和力与聚降冰片烷支架赋予的预组织裂口/空腔的大小成正比。由于宿主：客体尺寸互补性较高，基于[5]聚降冰片烷框架的受体对阴离子具有更大的亲和力。主体 1-5 与刚性双阴离子形成 1:1 主体：客体复合物，但值得注意的是，主体 6 被发现结合了两个对苯二甲酸酯客体。

  DOI：

  10.1039/b910522k

文献信息

• Binding of the terephthalate dianion by di- tri- and tetrathiourea functionalised fused [3] and [5]polynorbornane based hosts
  作者：Adam J. Lowe、Frederick M. Pfeffer

  DOI：10.1039/b910522k

  日期：——

  The affinity of new di-, tri- and tetrathiourea functionalised fused [3] and [5]polynorbornane based hosts 1–6 towards terephthalate2− was proportional to the size of the preorganised cleft/cavity imparted by the polynorbornane scaffold. Receptors based on the [5]polynobornane framework had greater affinities for the anion due to a higher degree of host:guest size complementarity. Hosts 1–5 formed 1:1 host:guest complexes with the rigid dianion, yet remarkably, host 6 was found to bind two terephthalate guests.

  新的二硫脲、三硫脲和四硫脲官能化融合[3]和[5]聚降冰片烷基主体1-6对对苯二甲酸酯2−的亲和力与聚降冰片烷支架赋予的预组织裂口/空腔的大小成正比。由于宿主：客体尺寸互补性较高，基于[5]聚降冰片烷框架的受体对阴离子具有更大的亲和力。主体 1-5 与刚性双阴离子形成 1:1 主体：客体复合物，但值得注意的是，主体 6 被发现结合了两个对苯二甲酸酯客体。
• Rapid synthesis of cyclobutene diesters using a microwave-accelerated ruthenium-catalysed [2+2] cycloaddition
  作者：Mark D. Johnstone、Adam J. Lowe、Luke C. Henderson、Frederick M. Pfeffer

  DOI：10.1016/j.tetlet.2010.08.119

  日期：2010.11

  A range of cyclobutene diesters was synthesised using a ruthenium-catalysed, microwave-assisted, [2+2] cycloaddition. Excellent yields of the desired products were realised using reaction times of only 2 min. Crown Copyright (C) 2010 Published by Elsevier Ltd. All rights reserved.