| 154459-07-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 154459-07-1
• 化学式: C₂₂H₃₂N₂O₆
• 分子量: 420.506
• InChiKey: ZZCRBPZGPBPBPL-PMACEKPBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  30.0
• 可旋转键数：
  10.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  110.8
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 N-甲基吗啉 、 盐酸 、 一水合肼 、 sodium nitrite 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 168.0h， 生成 7,10,21,24-tetraaza-31-oxa-2-thia-29,33-dimethyl-9,22-bisisopropyl-pentacyclo-(24.3.1.3^{3,5_.14,27_.013,18})-tetratrioconta-1(27),3,5(32),13,15,17,26,29,33-nonaen-8,11,20,23-tetroxid
  参考文献：
  名称：

  Parallel β-sheet conformation in macrocycles

  摘要：

  Amino acids (Val, Phe) are combined with two rigid spacers phenoxathiin-4,6-dicarboxylic acid (5) and 2,8-dimethyl-4,6-bis(aminomethyl)phenoxathiin-10,10-dioxide (6) to synthesize the cyclic structures 1 (5-Val/Val-6) and 2 (5-Phe/Phe-6). The diacid and diamino spacers 5 and 6 provide a distance between the attached short peptides which allows hydrogen bonding similar to that found in a parallel beta-sheet. The beta-sheet conformation of 1 and 2 is proved by NMR measurements at low temperatures. The derived dihedral angles and NOE distances are compared to the most stable conformations of 1 calculated with MM3 and AM1.

  DOI：

  10.1016/s0040-4020(01)80237-4
• 作为产物：
  描述：

  L-缬氨酸甲酯 、 1,2-苯二乙酸 在 N-甲基吗啉 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 以69%的产率得到
  参考文献：
  名称：

  Parallel β-sheet conformation in macrocycles

  摘要：

  Amino acids (Val, Phe) are combined with two rigid spacers phenoxathiin-4,6-dicarboxylic acid (5) and 2,8-dimethyl-4,6-bis(aminomethyl)phenoxathiin-10,10-dioxide (6) to synthesize the cyclic structures 1 (5-Val/Val-6) and 2 (5-Phe/Phe-6). The diacid and diamino spacers 5 and 6 provide a distance between the attached short peptides which allows hydrogen bonding similar to that found in a parallel beta-sheet. The beta-sheet conformation of 1 and 2 is proved by NMR measurements at low temperatures. The derived dihedral angles and NOE distances are compared to the most stable conformations of 1 calculated with MM3 and AM1.

  DOI：

  10.1016/s0040-4020(01)80237-4