61,65,69,73-Tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene | 165877-45-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 61,65,69,73-Tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene
• CAS: 165877-45-2
• 化学式: C₈₄H₈₀N₈O₈
• 分子量: 1329.61
• InChiKey: DVGOOQKKIGBKFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  24.2
• 重原子数：
  100
• 可旋转键数：
  20
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  177
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  61,65,69,73-Tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene 在 邻苯二酚 、 cesium fluoride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到53,57,61,64-Tetrahexyl-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17,19(58),21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,59-heptacosaene-2,49-diol
  参考文献：
  名称：

  通过四和三喹喔啉空腔酸识别 C60

  摘要：

  摘要 本文报道了通过具有四个和三个喹喔啉壁的两个空腔对 C60 富勒烯的分子识别。荧光滴定显示具有高结合常数值的受体的识别能力。DOSY、EI-MS 和 X 射线分析也证实了稳定的 1:1 超分子复合物的形成。四喹喔啉腔体和 C60 的晶体结构分析显示了晶体堆积，其中 C60 分子嵌入在受体的理想四重对称轴上的腔体分子双层之间，并以锯齿状图案排列。

  DOI：

  10.1080/10610278.2016.1150594
• 作为产物：
  描述：

  2,3-二氯喹喔啉 、 tetra-C-hexylcalix<4>resorcinarene 在 caesium carbonate 作用下， 以 丙酮 为溶剂， 反应 168.0h， 以25%的产率得到61,65,69,73-Tetrahexyl-2,13,17,28,32,43,47,58-octaoxa-4,11,19,26,34,41,49,56-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3,5,7,9,11,14,16(70),18,20,22,24,26,29,31(66),33,35,37,39,41,44(64),45,48,50,52,54,56,59,62,67,71,74(76)-dotriacontaene
  参考文献：
  名称：

  Abis, Luigi; Dalcanale, Enrico; Du vosel, Annick, Journal of the Chemical Society. Perkin transactions II, 1990, # 12, p. 2075 - 2080

  摘要：

  DOI：

文献信息

• Functionalized and Partially or Differentially Bridged Resorcin[4]arene Cavitands: Synthesis and Solid-State Structures
  作者：Vladimir A. Azov、Philip J. Skinner、Yoko Yamakoshi、Paul Seiler、Volker Gramlich、François Diederich

  DOI：10.1002/hlca.200390310

  日期：2003.11

  couples of neighboring, H-bonded OH-groups of octol 1a (Schemes 1, 2, 4, and 5). Cavitands with modified legs (i.e., 20, 24, 27, and 28), targeted for surface immobilization, were synthesized by short routes starting from suitable aldehyde starting materials incorporating either the fully preformed leg moieties or functional precursors to the final legs (Schemes 7–10). The new cavitand substitution patterns

  我们报告了合成和结构修饰的克拉姆型，间苯二酚[4]芳烃基cavitands的合成。选择cavitand骨架上的两个主要基因座进行结构修饰：上部（壁域）和下部（腿）。用不同的壁部件（不对称桥接cavitands的合成即，7,8，和14 - 18）中的溶液通过逐步缩小四对相邻的进行，H-粘结OCTOL的OH基团1A（方案1，2，4，和5）。具有修饰的腿（Cavitands即，20，24，27，和28）（目标表面固定）是通过短路径合成的，从合适的醛原料开始，这些原料将完全预成型的支链部分或功能性前体结合到最终支链中（方案7-10）。本文描述的新的空洞取代模式将使将来能够构建各种功能体系结构。X射线晶体学表征了花瓶构型中的空泡2c（图3）和24（图7），其中2c的特征是CH 2 Cl 2排列整齐在其腔中的客体分子。一个特别的亮点是八硝基衍生物19的X射线晶体结构测定（方案6），它首次显示了空洞，在
• Synthesis, structure and binding properties of a series of dissymmetric resorcin[4]arene-based cavitands
  作者：Richard C. Knighton、Adrian B. Chaplin

  DOI：10.1016/j.tet.2017.06.023

  日期：2017.8

  The synthesis of four new dissymmetric cavitands is reported. These deep-walled receptors are constructed from a resorcin[4]arene scaffold bearing anti-disposed quinoxaline substituents, with either N-haloalkyl-diazaphthalimide (1), dinitrophenyl (2) or diaminophenyl (3) moieties as the other wall components. The structure and inclusion properties of 1 and 2 have been probed in solution by NMR spectroscopy

  据报道，合成了四个新的不对称空泡体。这些深壁受体由带有抗位错喹喔啉取代基的间苯二酚[4]芳烃骨架构成，N-卤代烷基-二氮杂苯二甲酰亚胺（1），二硝基苯基（2）或二氨基苯基（3）部分为其他壁成分。1和2的结构和内含物性质已通过NMR光谱在溶液中进行了探测，特别是通过X射线晶体学在固态中进行了探测。二氮杂苯二甲酰亚胺基化合物1与氯仿结晶为1：1主宾复合物，间苯二酚[4]芳烃骨架采用捏合的圆锥构象。相反，二硝基苯基变体2在固态时具有更开放的对称结构，并与中心腔内的两个丙酮分子共结晶。 在303 K的均三甲苯基d 12中的初步结合实验证明1（K app  = 5×10 2  M -1）和2（K app  = 2×10 2  M -1）是环己烷客体分子的有效主体。竞争性溶剂包合。
• Selective complexation of neutral molecules in organic solvents. Host–guest complexes and cavitates between cavitands and aromatic compounds
  作者：Enrico Dalcanale、Paolo Soncini、Giancarlo Bacchilega、Franco Ugozzoli

  DOI：10.1039/c39890000500

  日期：——

  We report synthesis, X-ray crystal structure, conformational behaviour, and complexation properties of cavitand (1).

  我们报道了cavitand（1）的合成，X射线晶体结构，构象行为和络合特性。
• Cavitands as versatile molecular receptors
  作者：Paolo Soncini、Stefanio Bonsignore、Enrico Dalcanale、Franco Ugozzoli

  DOI：10.1021/jo00043a015

  日期：1992.8

  X-ray crystal structure of 3.2PhF and H-1 NMR complexation studies in solution reveal the strong tendency of cavitand 3 to selectively bind aromatic guests in organic solution. The association constants (K(a)) for eight 1:1 caviplexes formed in acetone-d6 were determined. The solvation effect is largely responsible for the relatively low K(a) values observed. The orientation assumed by the guests inside the cavity is determined by dipole-dipole interactions between the host and the guest; additional CH3-pi interactions are present in the case of 3.3(CH3)2CO. The modification of the structure of 3 by introducing a suitable and furtherly modifiable substituent allowed the synsesis of optically pure chiral cavitand 5. H-1 NMR complexation studies of 5 in acetone-d6 reveal that the CH2OH group perching on top of the cavity rim affects the selectivity but not the orientation of the included aromatic guests for the 1:1 caviplexes formed.
• Abis, Luigi; Dalcanale, Enrico; Du vosel, Annick, Journal of the Chemical Society. Perkin transactions II, 1990, # 12, p. 2075 - 2080
  作者：Abis, Luigi、Dalcanale, Enrico、Du vosel, Annick、Spera, Silvia

  DOI：——

  日期：——