65-Azatritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-1(64),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-dotriacontaen-63-ol | 284041-90-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 65-Azatritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-1(64),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-dotriacontaen-63-ol
• 英文别名: 65-azatritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-1(64),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-dotriacontaen-63-ol
• CAS: 284041-90-3
• 化学式: C₆₇H₇NO
• 分子量: 841.799
• InChiKey: VPHCSLDFCFESTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.6
• 重原子数：
  69
• 可旋转键数：
  0
• 环数：
  34.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  9-蒽甲酸 、 65-Azatritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-1(64),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-dotriacontaen-63-ol 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 甲苯 为溶剂， 反应 120.0h， 以47%的产率得到65-Azatritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-1(64),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-dotriacontaen-63-yl anthracene-9-carboxylate
  参考文献：
  名称：

  带有羟基的[60]富勒烯-邻-喹二甲烷加合物的光化学合成，构象分析和转化。

  摘要：

  研究了[60]富勒烯与在邻位带有烷基的各种芳族醛或酮1a-n的光化学反应。他们中的一些提供了带有连接在环己烯环上的羟基的稳定的邻喹二甲烷加合物2。发现加合物2采用两个构象剂A和E之一或两者，它们分别具有伪轴和伪赤道羟基。构象比明显取决于与芳族核和环己烯环相连的取代基。还通过VT-NMR技术研究了2的动力学行为。

  DOI：

  10.1021/jo0161328
• 作为产物：
  描述：

  3-甲基-2-吡啶醛 、 足球烯 以 苯 为溶剂， 反应 6.0h， 以15%的产率得到65-Azatritriacontacyclo[62.4.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45]octahexaconta-1(64),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,65,67-dotriacontaen-63-ol
  参考文献：
  名称：

  带有羟基的[60]富勒烯-邻-喹二甲烷加合物的光化学合成，构象分析和转化。

  摘要：

  研究了[60]富勒烯与在邻位带有烷基的各种芳族醛或酮1a-n的光化学反应。他们中的一些提供了带有连接在环己烯环上的羟基的稳定的邻喹二甲烷加合物2。发现加合物2采用两个构象剂A和E之一或两者，它们分别具有伪轴和伪赤道羟基。构象比明显取决于与芳族核和环己烯环相连的取代基。还通过VT-NMR技术研究了2的动力学行为。

  DOI：

  10.1021/jo0161328

文献信息

• Facile modification of [60]fullerene by photochemically generated hydroxy-o-quinodimethane derivatives
  作者：Kyoji O-kawa、Yosuke Nakamura、Jun Nishimura

  DOI：10.1016/s0040-4039(00)00318-x

  日期：2000.4

  o-Quinodimethane derivatives generated by a simple photolysis of commercially available o-tolualdehyde and related compounds efficiently reacted with [60]fullerene to give stable adducts possessing a hydroxy group which is applicable to further functionalization. (C) 2000 Elsevier Science Ltd. All rights reserved.
• Photochemical Synthesis, Conformational Analysis, and Transformation of [60]Fullerene−<i>o</i>-quinodimethane Adducts Bearing a Hydroxy Group
  作者：Yosuke Nakamura、Kyoji O-kawa、Satoshi Minami、Toshio Ogawa、Seiji Tobita、Jun Nishimura

  DOI：10.1021/jo0161328

  日期：2002.2.1

  photochemical reactions of [60]fullerene with various aromatic aldehydes or ketones 1a-n carrying an alkyl group at the ortho position were examined. Some of them afforded stable o-quinodimethane adducts 2 with a hydroxy group attached to the cyclohexene ring. The adducts 2 were found to adopt one or both of two conformers A and E, which possess pseudoaxial and pseudoequatorial hydroxy groups, respectively. The

  研究了[60]富勒烯与在邻位带有烷基的各种芳族醛或酮1a-n的光化学反应。他们中的一些提供了带有连接在环己烯环上的羟基的稳定的邻喹二甲烷加合物2。发现加合物2采用两个构象剂A和E之一或两者，它们分别具有伪轴和伪赤道羟基。构象比明显取决于与芳族核和环己烯环相连的取代基。还通过VT-NMR技术研究了2的动力学行为。