(16R,17R,18S,19R,20R,22R,23R,25R,27R,28S,29R,30R,32R,33R,35R,37R,38S,39R,40R,42R,60R,66R,67R,69R,71R,72S,73R,74S,77R,78S)-2,9,18,19,28,29,38,39,49,71,72,73,74,77,78-pentadecamethoxy-23,33,67-tris(methoxymethyl)-11,14,21,24,26,31,34,36,41,44,47,55,58,61,65,68,70,75-octadecaoxatridecacyclo[28.24.7.617,40.37,48.222,25.232,35.16,10.116,20.04,53.027,60.037,42.266,69.051,63]octaheptaconta-1,3,6(76),7,9,48,50,53,62-nonaene | 1374573-33-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (16R,17R,18S,19R,20R,22R,23R,25R,27R,28S,29R,30R,32R,33R,35R,37R,38S,39R,40R,42R,60R,66R,67R,69R,71R,72S,73R,74S,77R,78S)-2,9,18,19,28,29,38,39,49,71,72,73,74,77,78-pentadecamethoxy-23,33,67-tris(methoxymethyl)-11,14,21,24,26,31,34,36,41,44,47,55,58,61,65,68,70,75-octadecaoxatridecacyclo[28.24.7.617,40.37,48.222,25.232,35.16,10.116,20.04,53.027,60.037,42.266,69.051,63]octaheptaconta-1,3,6(76),7,9,48,50,53,62-nonaene
• CAS: 1374573-33-7
• 化学式: C₈₁H₁₂₀O₃₆
• 分子量: 1669.82
• InChiKey: HSPBWWUUFRLUMP-UZUVRGGJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  117
• 可旋转键数：
  21
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  332
• 氢给体数：
  0
• 氢受体数：
  36

反应信息

• 作为产物：
  描述：

  (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-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]dotetracontane 在 scandium tris(trifluoromethanesulfonate) 作用下， 以 二氯甲烷 为溶剂， 以5%的产率得到(16R,17R,18S,19R,20R,22R,23R,25R,27R,28S,29R,30R,32R,33R,35R,37R,38S,39R,40R,42R,60R,66R,67R,69R,71R,72S,73R,74S,77R,78S)-2,9,18,19,28,29,38,39,49,71,72,73,74,77,78-pentadecamethoxy-23,33,67-tris(methoxymethyl)-11,14,21,24,26,31,34,36,41,44,47,55,58,61,65,68,70,75-octadecaoxatridecacyclo[28.24.7.617,40.37,48.222,25.232,35.16,10.116,20.04,53.027,60.037,42.266,69.051,63]octaheptaconta-1,3,6(76),7,9,48,50,53,62-nonaene
  参考文献：
  名称：

  用环三戊四烯对全甲基化α-环糊精进行封端制备的杂化Cavitand

  摘要：

  杂化 C 3 对称腔体 1，其中全甲基化 α-环糊精 (PM α-CDX) 被环三戊四烯 (CTV) 封端，已通过分子内环化连接到其初级边缘的香草醇衍生物以 8% 的产率制备。 CDX 平台。该反应以非对映选择性（dr ≈ 6:1）进行，α-吡喃葡萄糖基单元的手性控制着 CTV 组分的手性。有趣的是，在极性溶剂中，1 显示出自络合特性，因为 CDX 组分的主要甲氧基直接指向 CTV 腔。

  DOI：

  10.1002/ejoc.201101604

文献信息

• A Hybrid Cavitand Made by Capping Permethylated α-Cyclodextrin with Cyclotriveratrylene
  作者：Frédérique Brégier、Sekar Karuppannan、Jean-Claude Chambron

  DOI：10.1002/ejoc.201101604

  日期：2012.4

  A hybrid C 3 -symmetric cavitand 1, in which permethylated α-cyclodextrin (PM α-CDX) is capped with cyclotriveratrylene (CTV), has been prepared in 8 % yield by intramolecular cyclization of a vanillyl alcohol derivative attached to the primary rim of the CDX platform. The reaction proceeds diastereoselectively (dr ≈ 6:1), the chirality of the α-glucopyranosyl units controlling the chirality of the

  杂化 C 3 对称腔体 1，其中全甲基化 α-环糊精 (PM α-CDX) 被环三戊四烯 (CTV) 封端，已通过分子内环化连接到其初级边缘的香草醇衍生物以 8% 的产率制备。 CDX 平台。该反应以非对映选择性（dr ≈ 6:1）进行，α-吡喃葡萄糖基单元的手性控制着 CTV 组分的手性。有趣的是，在极性溶剂中，1 显示出自络合特性，因为 CDX 组分的主要甲氧基直接指向 CTV 腔。