N-[(2S,4R,5S)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-3-[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-[(2S,4R,5S)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-3-[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-3,6-dimethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-3,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,4S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
• 化学式: C₆₉H₁₁₈N₂O₄₃
• 分子量: 1663.7
• InChiKey: MEHDOIJQWRXMFX-SAFCGEHRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -9.7
• 重原子数：
  114
• 可旋转键数：
  27
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  668
• 氢给体数：
  23
• 氢受体数：
  43

文献信息

• GLYCOCONJUGATES AND USE THEREOF AS VACCINE AGAINST SHIGELLA FLEXNERI SEROTYPE 3A AND X
  申请人：Mulard Laurence

  公开号：US20100239584A1

  公开（公告）日：2010-09-23

  The present invention relates to compounds derived from sugars which reproduce the epitopes of Shigella flexneri serotypes 3a and X and to the use thereof for the preparation of vaccine compositions. More specifically, the subject matter of the present invention relates to novel glycoconjugated compounds comprising oligosaccharides or polysaccharides described hereinafter, to the method for synthesizing these oligosaccharides or polysaccharides and glycoconjugates, to derivatives of these oligosaccharides or polysaccharides, to compositions containing same, and also to the use of the glycoconjugates for vaccination purposes. Finally, the present invention relates to methods for diagnosing a Shigella flexneri infection using one or more oligosaccharides or polysaccharides or conjugates thereof.

  本发明涉及从糖类衍生的化合物，这些化合物重现Shigella flexneri血清型3a和X的表位，并且用于制备疫苗组合物。更具体地，本发明涉及包含下文描述的寡糖或多糖的新型糖结合化合物，用于合成这些寡糖或多糖和糖结合物的方法，这些寡糖或多糖的衍生物，含有这些化合物的组合物，以及将糖结合物用于疫苗目的的用途。最后，本发明涉及使用一个或多个寡糖或多糖或其共轭物诊断Shigella flexneri感染的方法。