N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-[(E)-2-phenylethenyl]benzamide | 1020073-33-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-[(E)-2-phenylethenyl]benzamide
• CAS: 1020073-33-9
• 化学式: C₅₁H₇₁NO₃₀
• 分子量: 1178.11
• InChiKey: TVJNPOGBSKKYDW-LFOXGRSKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8.9
• 重原子数：
  82
• 可旋转键数：
  10
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  484
• 氢给体数：
  18
• 氢受体数：
  30

反应信息

• 作为反应物：
  描述：

  N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-[(E)-2-phenylethenyl]benzamide 以 甲醇 为溶剂， 反应 24.0h， 以68%的产率得到
  参考文献：
  名称：

  Photoresponsive Formation of Pseudo[2]rotaxane with Cyclodextrin Derivatives

  摘要：

  The two isomers of 6-stilbene-amide-alpha-CD (6-StiNH-alpha-CD) exhibit different inclusion behaviors upon complexation with an alkyl chain bearing pyridinium end caps. Photoisomerization of the stilbene moiety of the CD derivative affects threading due to complexation between the axle and trans- or cis-6-StiNH-alpha-CD.

  DOI：

  10.1021/ol201575x
• 作为产物：
  描述：

  以 甲醇 为溶剂， 生成 N-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4-[(E)-2-phenylethenyl]benzamide
  参考文献：
  名称：

  Photoresponsive Formation of Pseudo[2]rotaxane with Cyclodextrin Derivatives

  摘要：

  The two isomers of 6-stilbene-amide-alpha-CD (6-StiNH-alpha-CD) exhibit different inclusion behaviors upon complexation with an alkyl chain bearing pyridinium end caps. Photoisomerization of the stilbene moiety of the CD derivative affects threading due to complexation between the axle and trans- or cis-6-StiNH-alpha-CD.

  DOI：

  10.1021/ol201575x

文献信息

• Relative Rotational Motion between α-Cyclodextrin Derivatives and a Stiff Axle Molecule
  作者：Dai Nishimura、Tomoya Oshikiri、Yoshinori Takashima、Akihito Hashidzume、Hiroyasu Yamaguchi、Akira Harada

  DOI：10.1021/jo702237q

  日期：2008.4.1

  α-CD derivatives in rotaxanes 2 and 3 were observed by the shielding and deshielding effects from a diphenylacetylene axis molecule. The splitting of resonance peaks was closely related to the rotary movements of α-CDs and an axis molecule. We supposed that α-CD in rotaxane 1 rotates freely around a diphenylacetylene axis molecule, and vice versa, whereas the rotary movement of α-CD derivatives and the

  制备了带有α-环糊精（α-CD）衍生物和二苯乙炔轴分子并以三硝基苯为大分子塞子的新型[2]轮烷，以研究环相对于轴分子和轴分子在环中的相对旋转运动。通过NMR技术获得环。[2]轮烷2和3由α-CD衍生物组成（2：6-苯基酰胺-α-CD；3：6- 6酰胺-α-CD）。通过二维NMR技术（TOCSY，COSY，ROESY，HMQC和HMBC）彻底确定轮烷中α-CD的质子。轮烷1中的α-CD质子没有分裂，而轮烷中相应的α-CD衍生物质子的共振峰移动和分裂通过对二苯基乙炔轴分子的屏蔽和去屏蔽作用观察到图2和图3。共振峰的分裂与α-CD和轴分子的旋转运动密切相关。我们假定轮烷1中的α-CD绕二苯基乙炔轴分子自由旋转，反之亦然，而α-CD衍生物与轮烷2和3的轴分子的旋转运动受到C1取代基之间的空间排斥的限制。 α-CD和轴分子的终止基。为了估计CD的相对旋转运动，并在轮烷的轴线分子，该旋转相关时间（τ Ç轮烷的）通过测定131
• Photoresponsive Formation of Pseudo[2]rotaxane with Cyclodextrin Derivatives
  作者：Zhibin Wang、Yoshinori Takashima、Hiroyasu Yamaguchi、Akira Harada

  DOI：10.1021/ol201575x

  日期：2011.8.19

  The two isomers of 6-stilbene-amide-alpha-CD (6-StiNH-alpha-CD) exhibit different inclusion behaviors upon complexation with an alkyl chain bearing pyridinium end caps. Photoisomerization of the stilbene moiety of the CD derivative affects threading due to complexation between the axle and trans- or cis-6-StiNH-alpha-CD.