6^A,6^B,6^D,6^E-tetradeoxy-(6^A,6^B-sulfido)-(6^D,6^E-sulfido)-2^A,2^B,2^C,2^D,2^E,2^F,3^A,3^B,3^C,3^D,3^E,3^F,6^C,6^F-tetradeca-O-methyl-α-cyclodextrin | 906083-33-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 6^A,6^B,6^D,6^E-tetradeoxy-(6^A,6^B-sulfido)-(6^D,6^E-sulfido)-2^A,2^B,2^C,2^D,2^E,2^F,3^A,3^B,3^C,3^D,3^E,3^F,6^C,6^F-tetradeca-O-methyl-α-cyclodextrin
• 英文别名: (1R,3S,4R,5S,6S,7S,11S,13S,14R,15S,16S,18R,20R,21R,23S,24R,25S,26S,27S,31S,33S,34R,35S,36S,38R,40R,41S,42R,45S,46R)-4,5,14,15,24,25,34,35,41,42,45,46-dodecamethoxy-20,40-bis(methoxymethyl)-2,12,17,19,22,32,37,39,43,44,47,48-dodecaoxa-9,29-dithianonacyclo[36.2.2.218,21.13,7.16,13.123,27.126,33.011,16.031,36]octatetracontane
• CAS: 906083-33-8
• 化学式: C₅₀H₈₄O₂₆S₂
• 分子量: 1165.33
• InChiKey: DINCNSVYEWMBSC-FXABUXEHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  78
• 可旋转键数：
  16
• 环数：
  12.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  291
• 氢给体数：
  0
• 氢受体数：
  28

反应信息

• 作为反应物：
  描述：

  水 、 6^A,6^B,6^D,6^E-tetradeoxy-(6^A,6^B-sulfido)-(6^D,6^E-sulfido)-2^A,2^B,2^C,2^D,2^E,2^F,3^A,3^B,3^C,3^D,3^E,3^F,6^C,6^F-tetradeca-O-methyl-α-cyclodextrin 、 silver tetrafluoroborate 以 四氢呋喃 、 二氯甲烷 为溶剂， 以76%的产率得到S,S'-(6A,6B,6D,6E-tetradeoxy-6A,6B:6D,6E-bis(epithio)-2A,2B,2C,2D,2E,2F,3A,3B,3C,3D,3E,3F,6C,6F-tetradeca-O-methyl-α-cyclodextrin)silver(I) tetrafluoroborate dihydrate
  参考文献：
  名称：

  Ditopic binding of cyclodextrin-included ligands in trigonal silver(I) complexes

  摘要：

  The X-ray crystal structures of trigonal silver(1) cyclodextrin complexes of introverted bidentate sulfur (1) and phosphorus (2) ligands give a clear indication on how a cyclodextrin-included ligand may bind in a ditopic fashion both the encapsulated metal ion and the cyclodextrin inner wall. In the solid state, the silver-coordinated water molecule of complex [Ag(H2O)(1)]BF4 induces a major distortion of the macrocyclic structure, along with dramatic conformational changes in the two opposite glucose units with which it is hydrogen bonded. In complex [AgBr(2)], the included bulky bromide anion, which lacks hydrogen bonding capability, does not affect the overall circular shape of the cyclodextrin receptor. A H-1-F-19 HOESY experiment conducted on the silver(I) complex of 1 in CDCl3 showed that in this solvent, the water molecule is displaced by the BF4 counterion at the metal coordination site, the cavity being here no longer distorted. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.11.014
• 作为产物：
  描述：

  6^A,6^B,6^D,6^E-tetra-O-methylsulfonyl-2^A,2^B,2^C,2^D,2^E,2^F,3^A,3^B,3^C,3^D,3^E,3^F,6^C,6^F-tetradeca-O-methyl-α-CD 在 sodium sulfide 、 18-冠醚-6 作用下， 以 丙酮 为溶剂， 反应 2.0h， 以15%的产率得到6^A,6^C,6^D,6^F-tetradeoxy-(6^A,6^C-sulfido)-(6^D,6^F-sulfido)-2^A,2^B,2^C,2^D,2^E,2^F,3^A,3^B,3^C,3^D,3^E,3^F,6^B,6^E-tetradeca-O-methyl-α-cyclodextrin
  参考文献：
  名称：

  Sulfur-capped cyclodextrins: a new class of cavitands with extroverted as well as introverted donor functionalities

  摘要：

  通过硫化钠与A,B-二甲基或A,B,D,E-四甲基α-CD前体的反应，可以高产量地获得Ansa-环糊精；所得的硫代卡维坦可用于形成纳米管分子，以及容纳金属有机片段。

  DOI：

  10.1039/b603400d

文献信息

• Sulfur-capped cyclodextrins: a new class of cavitands with extroverted as well as introverted donor functionalities
  作者：Belkacem Benmerad、Pascaline Clair、Dominique Armspach、Dominique Matt、Fadila Balegroune、Loic Toupet

  DOI：10.1039/b603400d

  日期：——

  Ansa-cyclodextrins were obtained in high yields by reaction of sodium sulfide with A,B-di- or A,B,D,E-tetramesylated α-CD precursors; the resulting thiocavitands are suitable for forming nanotubular molecules, as well as for hosting metal-organic fragments.

  通过硫化钠与A,B-二甲基或A,B,D,E-四甲基α-CD前体的反应，可以高产量地获得Ansa-环糊精；所得的硫代卡维坦可用于形成纳米管分子，以及容纳金属有机片段。
• Ditopic binding of cyclodextrin-included ligands in trigonal silver(I) complexes
  作者：Dominique Armspach、Dominique Matt、Laurent Poorters、Rafael Gramage-Doria、Peter Jones、Loïc Toupet

  DOI：10.1016/j.poly.2010.11.014

  日期：2011.3

  The X-ray crystal structures of trigonal silver(1) cyclodextrin complexes of introverted bidentate sulfur (1) and phosphorus (2) ligands give a clear indication on how a cyclodextrin-included ligand may bind in a ditopic fashion both the encapsulated metal ion and the cyclodextrin inner wall. In the solid state, the silver-coordinated water molecule of complex [Ag(H2O)(1)]BF4 induces a major distortion of the macrocyclic structure, along with dramatic conformational changes in the two opposite glucose units with which it is hydrogen bonded. In complex [AgBr(2)], the included bulky bromide anion, which lacks hydrogen bonding capability, does not affect the overall circular shape of the cyclodextrin receptor. A H-1-F-19 HOESY experiment conducted on the silver(I) complex of 1 in CDCl3 showed that in this solvent, the water molecule is displaced by the BF4 counterion at the metal coordination site, the cavity being here no longer distorted. (C) 2010 Elsevier Ltd. All rights reserved.