(Z)-2-[(1R)-3-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-8-[(3S,4Z)-4-[2-[2-[(3-azido-4-fluorobenzoyl)amino]ethylamino]-2-oxoethoxy]imino-3-methylpentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid | 1020068-36-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (Z)-2-[(1R)-3-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-8-[(3S,4Z)-4-[2-[2-[(3-azido-4-fluorobenzoyl)amino]ethylamino]-2-oxoethoxy]imino-3-methylpentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
• CAS: 1020068-36-3
• 化学式: C₅₂H₇₉FN₆O₁₆
• 分子量: 1063.23
• InChiKey: YMANHMDATOFWOK-KXJYBRAHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  75
• 可旋转键数：
  31
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  301
• 氢给体数：
  7
• 氢受体数：
  20

反应信息

• 作为产物：
  描述：

  [(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-8-[(3S,4Z)-4-[2-[2-[(3-azido-4-fluorobenzoyl)amino]ethylamino]-2-oxoethoxy]imino-3-methylpentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate 在 碳酸氢钠 作用下， 以 水 、 乙腈 为溶剂， 生成 (Z)-2-[(1R)-3-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-8-[(3S,4Z)-4-[2-[2-[(3-azido-4-fluorobenzoyl)amino]ethylamino]-2-oxoethoxy]imino-3-methylpentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
  参考文献：
  名称：

  Protein phosphatase inhibitory activity of tautomycin photoaffinity probes evaluated at femto-molar level

  摘要：

  Herein we describe the further improvement of our in-house developed firefly bioluminescence assay system for the determination of inhibition of protein phosphatase (PP). The advantage with the new system is higher sensitivity as well as being time and sample efficient. The inhibition activity of tautomycin with PP1 gamma was determined using the upgraded test system and K-i was found to be 4.5 nM, which compare favorably with the activity reported previously by others using different methods. The test system was then used in order to determine the activity of nine tautomycin (TTM) photoaffinity probes. One of the TTM photoaffinity probes (anti-10) was found to possess higher activity than the natural product itself with a K-i of 3.4 nM, while the remaining photoaffinity probes were found to possess K-i in the range of 8.0-213 nM. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.11.034