pent-4-enyl 4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-β-D-glucopyranosyl-(1->3)-α-L-rhamnopyranosyl-(1->3)-α-L-rhamnopyranoside | 1259492-95-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: pent-4-enyl 4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-β-D-glucopyranosyl-(1->3)-α-L-rhamnopyranosyl-(1->3)-α-L-rhamnopyranoside
• CAS: 1259492-95-9
• 化学式: C₂₉H₅₁NO₁₄
• 分子量: 637.722
• InChiKey: UURYGDINDFDWNB-KJPPETBDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.56
• 重原子数：
  44.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  215.09
• 氢给体数：
  7.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  pent-4-enyl 4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-β-D-glucopyranosyl-(1->3)-α-L-rhamnopyranosyl-(1->3)-α-L-rhamnopyranoside 、 硫代乙酸 在 偶氮二异丁腈 作用下， 以 1,4-二氧六环 为溶剂， 以50%的产率得到5-thioacetylpentyl 4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-β-D-glucopyranosyl-(1->3)-α-L-rhamnopyranosyl-(1->3)-α-L-rhamnopyranoside
  参考文献：
  名称：

  Molecular Analysis of Carbohydrate−Antibody Interactions: Case Study Using a Bacillus anthracis Tetrasaccharide

  摘要：

  The process for selecting potent and effective carbohydrate antigens is not well-established. A combination of synthetic glycan microarray screening, surface plasmon resonance analysis, and saturation transfer difference NMR spectroscopy was used to dissect the antibody-binding surface of a carbohydrate antigen, revealing crucial binding elements with atomic-level detail. This analysis takes the first step toward uncovering the rules for structure-based design of carbohydrate antigens.

  DOI：

  10.1021/ja104027w
• 作为产物：
  描述：

  β-羟基异戊酸 、 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以8.9 mg的产率得到pent-4-enyl 4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-β-D-glucopyranosyl-(1->3)-α-L-rhamnopyranosyl-(1->3)-α-L-rhamnopyranoside
  参考文献：
  名称：

  Molecular Analysis of Carbohydrate−Antibody Interactions: Case Study Using a Bacillus anthracis Tetrasaccharide

  摘要：

  The process for selecting potent and effective carbohydrate antigens is not well-established. A combination of synthetic glycan microarray screening, surface plasmon resonance analysis, and saturation transfer difference NMR spectroscopy was used to dissect the antibody-binding surface of a carbohydrate antigen, revealing crucial binding elements with atomic-level detail. This analysis takes the first step toward uncovering the rules for structure-based design of carbohydrate antigens.

  DOI：

  10.1021/ja104027w