4,30-Dipropyl-8,11,14,17,20,23,26,34,37,40,43,54,57,60,63-pentadecaoxa-45,52-diazaheptacyclo[31.30.0.03,31.05,29.07,27.044,53.046,51]trihexaconta-1,3,5,7(27),28,30,32,44,46,48,50,52-dodecaene | 1207975-29-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 4,30-Dipropyl-8,11,14,17,20,23,26,34,37,40,43,54,57,60,63-pentadecaoxa-45,52-diazaheptacyclo[31.30.0.03,31.05,29.07,27.044,53.046,51]trihexaconta-1,3,5,7(27),28,30,32,44,46,48,50,52-dodecaene
• 英文别名: 4,30-dipropyl-8,11,14,17,20,23,26,34,37,40,43,54,57,60,63-pentadecaoxa-45,52-diazaheptacyclo[31.30.0.03,31.05,29.07,27.044,53.046,51]trihexaconta-1,3,5,7(27),28,30,32,44,46,48,50,52-dodecaene
• CAS: 1207975-29-8
• 化学式: C₅₂H₇₀N₂O₁₅
• 分子量: 963.132
• InChiKey: URESIDNAXFFIFU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  69
• 可旋转键数：
  4
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  164
• 氢给体数：
  0
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  4,30-Dipropyl-8,11,14,17,20,23,26,34,37,40,43,54,57,60,63-pentadecaoxa-45,52-diazaheptacyclo[31.30.0.03,31.05,29.07,27.044,53.046,51]trihexaconta-1,3,5,7(27),28,30,32,44,46,48,50,52-dodecaene 在 氧气 作用下， 以 氘代氯仿 、 氘代乙腈 为溶剂， 生成
  参考文献：
  名称：

  多螺纹假轮烷的光氧化和气相反应性

  摘要：

  含有蒽间隔基的多螺纹冠/铵伪轮烷的溶液相光氧化通过电喷雾电离傅立叶变换离子回旋共振（ESI-FTICR）质谱仪进行监测。通过红外多光子离解（IRMPD）和/或碰撞诱导离解（CID）实验对含氧的拟轮烷进行质量选择和裂解，并将其行为与非含氧的前轮烷进行比较。[4 + 2]环还原反应导致O 2损失，当没有其他竞争性能源需求的反应渠道可用时。因此，分子氧的释放可以用作其他断裂反应例如冠/铵结合基序的解离的能量需求的参考反应。光氧化会导致最初的平面蒽弯曲，从而显着改变了二价蒽间隔的砂轮的几何形状。这反映在离子迁移率数据中。由于蒽的重新平面化增加了两个电荷之间的距离，多重电荷的拟轮烷中的库仑排斥力有助于氧的损失。版权所有©2016 John Wiley＆Sons，Ltd.

  DOI：

  10.1002/jms.3746

文献信息

• [4]Pseudorotaxanes with Remarkable Self-Sorting Selectivities
  作者：Wei Jiang、Dominik Sattler、Kari Rissanen、Christoph A. Schalley

  DOI：10.1021/ol201618f

  日期：2011.9.2

  The synthesis and characterization of several self-assembled [4]pseudorotaxanes is reported, some of which form in a programmed way based on two similar yet orthogonal crown ether/secondary ammonium ion binding motifs. A preference for the formation of a [4]pseudorotaxane with an antiparallel rather than parallel alignment of crown ether building blocks is observed even in the absence of such orthogonal binding sites, when a homodivalent axle is used.
• Monitoring Self-Sorting by Electrospray Ionization Mass Spectrometry: Formation Intermediates and Error-Correction during the Self-Assembly of Multiply Threaded Pseudorotaxanes
  作者：Wei Jiang、Andreas Schäfer、Parveen Choudhary Mohr、Christoph A. Schalley

  DOI：10.1021/ja9101369

  日期：2010.2.24

  Three binary pseudorotaxanes, which are based on two different secondary ammonium/crown ether binding motifs, have been studied by H-1 NMR and H-1,H-1 EXSY NMR experiments with respect to their thermodynamic stabilities and their axle exchange kinetics. The stability ranking does not follow the order of axle exchange rates, and the thermodynamically most stable axle-wheel combinations assemble only slowly On the basis of these binding motifs, a series of self-sorting systems have been studied ranging from simple four-component mixtures through sequence-specific pseudorotaxanes to multiply threaded complexes Because of the mismatch of kinetic and thermodynamic order, wrongly assembled structures are unavoidable, which require error-correction steps to yield the final thermodynamically controlled self-sorted products. These error-correction steps can easily be monitored by electrospray mass spectrometry, when a mixed-flow microreactor is coupled to the ion source to cover second time scales Self-assembly intermediates, wrongly assembled structures, and the final thermodynamic products can be simultaneously identified The determination of preferred assembly pathways as well as the formation of dead-end structures provides a clear picture of a rich kinetic behavior of the self-sorting systems under study
• Photooxygenation and gas-phase reactivity of multiply threaded pseudorotaxanes
  作者：Karol Nowosinski、Stephan Warnke、Kevin Pagel、Dávid Komáromy、Wei Jiang、Christoph A. Schalley

  DOI：10.1002/jms.3746

  日期：2016.4

  Thus, the release of molecular oxygen can serve as a reference reaction for the energy demand of other fragmentation reactions such as the dissociation of the crown/ammonium binding motifs. The photooxygenation induces curvature into the initially planar anthracene and thus significantly changes the geometry of the divalent, anthracene‐spacered wheel. This is reflected in ion‐mobility data. Coulomb repulsion

  含有蒽间隔基的多螺纹冠/铵伪轮烷的溶液相光氧化通过电喷雾电离傅立叶变换离子回旋共振（ESI-FTICR）质谱仪进行监测。通过红外多光子离解（IRMPD）和/或碰撞诱导离解（CID）实验对含氧的拟轮烷进行质量选择和裂解，并将其行为与非含氧的前轮烷进行比较。[4 + 2]环还原反应导致O 2损失，当没有其他竞争性能源需求的反应渠道可用时。因此，分子氧的释放可以用作其他断裂反应例如冠/铵结合基序的解离的能量需求的参考反应。光氧化会导致最初的平面蒽弯曲，从而显着改变了二价蒽间隔的砂轮的几何形状。这反映在离子迁移率数据中。由于蒽的重新平面化增加了两个电荷之间的距离，多重电荷的拟轮烷中的库仑排斥力有助于氧的损失。版权所有©2016 John Wiley＆Sons，Ltd.