N,N-diethylethanamine;[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] hydrogen sulfate | 1018903-38-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N,N-diethylethanamine;[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] hydrogen sulfate
• CAS: 1018903-38-2
• 化学式: C₆H₁₅N*C₇H₁₄O₈S₂
• 分子量: 391.507
• InChiKey: YSTAZCKSJCIIAN-SAPZPLNPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.68
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  170
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  在 溶剂黄146 作用下， 反应 24.0h， 生成 N,N-diethylethanamine;[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methylsulfanyloxan-3-yl] hydrogen sulfate
  参考文献：
  名称：

  Arginine Binding Motifs: Design and Synthesis of Galactose-Derived Arginine Tweezers as Galectin-3 Inhibitors

  摘要：

  Anionic O2 derivatives of methyl 3-deoxy-3-(4-methylbenzamido)-1-thio-beta-D-galactopyranoside have been synthesized as inhibitors against galectin-3. The sulfate, H-phosphonate, and benzyl phosphate derivatives showed an increased affinity as compared to the parent unsubstituted galactopyranoside. Modeling revealed arginine-144 being pinched by the C3 benzamide and O2 anionic substituents in that the benzamide stacked face-to-face and the anionic O2 substituent ion-paired with the guanidinium moiety.

  DOI：

  10.1021/jm701266y