| 1225450-80-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1225450-80-5
• 化学式: C₁₁₇H₁₂₀O₂₂S
• 分子量: 1910.29
• InChiKey: UYMRWDSEJPAZFW-NGFUUCHUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20.78
• 重原子数：
  140.0
• 可旋转键数：
  48.0
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  210.9
• 氢给体数：
  0.0
• 氢受体数：
  23.0

反应信息

• 作为反应物：
  描述：

  在 甲酸 、 水 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 2.0h， 以73%的产率得到allyl 2,3,4-tri-O-(4-methoxyphenylmethyl)-α-D-galactopyranosyl-(1->4)-[2,3-di-O-(4-methoxyphenylmethyl)-1-thio-α-Δ-^5,5a-carba-D-galactopyranosyl]-(1->4)-[methyl 2,3-di-O-(4-methoxyphenylmethyl)-α-D-galactopyranosid]urinate
  参考文献：
  名称：

  Synthesis of a trigalacturonic acid analogue mimicking the expected transition state in the glycosidases

  摘要：

  A trigalacturonic acid analogue carrying a cyclohexene framework in place of the central pyranose ring was synthesized as a molecular probe for the mechanistic investigation of endo-polygalacturonase 1 (endo-PG 1). Preliminary enzymatic studies revealed that this analogue inhibited endo-PG 1 activity by about 30% at 0.3 mM concentration. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2009.12.024
• 作为产物：
  描述：

  allyl (methyl 2,3-di-O-(4-methoxyphenylmethyl)-4-O-trifluoromethanesulfonyl-α-D-glucopyranosid)uronate 、 2,3,4-tri-O-(4-methoxyphenylmethyl)-6-O-triphenylmethyl-α-D-galactopyranosyl-(1->4)-2,3-di-O-(4-methoxyphenylmethyl)-6-O-triphenylmethyl-1-thio-α-Δ^5,5a-carba-D-galactopyranose 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以36%的产率得到
  参考文献：
  名称：

  Synthesis of a trigalacturonic acid analogue mimicking the expected transition state in the glycosidases

  摘要：

  A trigalacturonic acid analogue carrying a cyclohexene framework in place of the central pyranose ring was synthesized as a molecular probe for the mechanistic investigation of endo-polygalacturonase 1 (endo-PG 1). Preliminary enzymatic studies revealed that this analogue inhibited endo-PG 1 activity by about 30% at 0.3 mM concentration. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.carres.2009.12.024