1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis<1,3>dioxocino<5,4-i:5',4'-i'>benzo<1,2-d:5,4-d'>bis<1,3>benzodioxocin-7,11,15,28-tetramethanethiol | 95799-49-8

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis<1,3>dioxocino<5,4-i:5',4'-i'>benzo<1,2-d:5,4-d'>bis<1,3>benzodioxocin-7,11,15,28-tetramethanethiol
• 英文别名: 1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocin-7,11,15,28-tetramethanethiol；[25,29,33,37-Tetramethyl-12,18,39-tris(sulfanylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanethiol
• CAS: 95799-49-8
• 化学式: C₄₀H₄₀O₈S₄
• 分子量: 777.017
• InChiKey: RRAZIASQQSYOTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  52
• 可旋转键数：
  4
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  77.8
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  7,11,15,28-tetrakis(chloromethyl)-1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis<1,3>dioxocino<5,4-i:5',4'-i'>benzo<1,2-d:5,4-d'>bis<1,3>benzodioxocin 、 1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis<1,3>dioxocino<5,4-i:5',4'-i'>benzo<1,2-d:5,4-d'>bis<1,3>benzodioxocin-7,11,15,28-tetramethanethiol 在 caesium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 以29%的产率得到
  参考文献：
  名称：

  Host-guest complexation. 47. Carcerands and carcaplexes, the first closed molecular container compounds

  摘要：

  DOI：

  10.1021/ja00216a031
• 作为产物：
  描述：

  7,11,15,28-tetrakis(bromomethyl)-1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis<1,3>dioxocino<5,4-i:5',4'-i'>benzo<1,2-d:5,4-d'>bis<1,3>benzodioxocin 在 硫脲 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 1,21,23,25-tetramethyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis<1,3>dioxocino<5,4-i:5',4'-i'>benzo<1,2-d:5,4-d'>bis<1,3>benzodioxocin-7,11,15,28-tetramethanethiol
  参考文献：
  名称：

  Cavitands Are Effective Templates for Inducing Stability and Nativelike Structure in de Novo Four-Helix Bundles

  摘要：

  We have designed, synthesized and characterized eight cavitand-based de novo four-helix bundles, where each helix contains the basis sequence EELLKKLEELLKKG. We find that each de novo protein is highly helical and extremely stable to the chemical denaturant guanidine hydrochloride (GuHCl). We studied the effect of the cavitand-peptide linker on the stability of each de novo protein. Flexible linkers render the helical structures more susceptible to denaturation by GuHCl. Linker structure and length also dictate monomer/dimer equilibria of the proteins. Proteins containing 0-3 Cry units possess varying degrees of nativelike structure. In contrast, proteins containing two or four methylene Linkers are more characteristic of molten globules. These differences can be attributed to the additional hydrogen bonding capabilities of the glycine linker variants and to the distance between the cavitand template and the helical bundle. The cavitand pendent group was also changed in one de novo protein from a methyl group to a propyl-phosphate moiety. This alteration does not affect the stability or packing within the helical bundle; however, it does affect the monomer/dimer equilibrium.

  DOI：

  10.1021/ja990487f

文献信息

• Shell closure of two cavitands forms carcerand complexes with components of the medium as permanent guests
  作者：Donald J. Cram、Stefan Karbach、Young Hwan Kim、Lubomir Baczynskyj、Gregory W. Kallemeyn

  DOI：10.1021/ja00294a076

  日期：1985.4

  Etude de l'obtention d'un carcerand a partir de 2 tetrakis-mercaptomethyl tetramethyl [1 4 ] metacyclophanes pontes par 4 ponts methylenedioxy (les 2 molecules de cavitand sont reliees par 4 ponts methanothiomethano); le carcerand est obtenu sous forme de complexe avec les constituants du milieu

  Etude de l'obtention d'un carcerand a partir de 2 tetrakis-mercaptomethyl tetramethyl [1 4 ] metacyclophanes pontes par 4 ponts亚甲二氧基（les 2分子 de cavitand sont reliees par 4 ponts methanothiomethano）；le carcerand est obtenu sous forme de complexe avec les constituants du milieu
• US8969027B2
  申请人：——

  公开号：US8969027B2

  公开（公告）日：2015-03-03
• Cavitands Are Effective Templates for Inducing Stability and Nativelike Structure in de Novo Four-Helix Bundles
  作者：Adam R. Mezo、John C. Sherman

  DOI：10.1021/ja990487f

  日期：1999.10.1

  We have designed, synthesized and characterized eight cavitand-based de novo four-helix bundles, where each helix contains the basis sequence EELLKKLEELLKKG. We find that each de novo protein is highly helical and extremely stable to the chemical denaturant guanidine hydrochloride (GuHCl). We studied the effect of the cavitand-peptide linker on the stability of each de novo protein. Flexible linkers render the helical structures more susceptible to denaturation by GuHCl. Linker structure and length also dictate monomer/dimer equilibria of the proteins. Proteins containing 0-3 Cry units possess varying degrees of nativelike structure. In contrast, proteins containing two or four methylene Linkers are more characteristic of molten globules. These differences can be attributed to the additional hydrogen bonding capabilities of the glycine linker variants and to the distance between the cavitand template and the helical bundle. The cavitand pendent group was also changed in one de novo protein from a methyl group to a propyl-phosphate moiety. This alteration does not affect the stability or packing within the helical bundle; however, it does affect the monomer/dimer equilibrium.
• Host-guest complexation. 47. Carcerands and carcaplexes, the first closed molecular container compounds
  作者：Donald J. Cram、Stefan. Karbach、Young Hwan. Kim、Lubomir. Baczynskyj、Kurt. Marti、Russ M. Sampson、Gregory W. Kalleymeyn

  DOI：10.1021/ja00216a031

  日期：1988.4