N-[(7S)-2,3,10-trimethoxy-9-oxo-1-(phenyl(4-chloro)methoxy)-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide | 1057404-02-0

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物 - 环庚三烯酮
• 英文名称: N-[(7S)-2,3,10-trimethoxy-9-oxo-1-(phenyl(4-chloro)methoxy)-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
• 英文别名: N-[(7S)-2,3,10-trimethoxy-9-oxo-1-((4-chlorophenyl)methoxy)-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide；N-[(7S)-2,3,10-trimethoxy-9-oxo-1-(4-chlorobenzyloxy)-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide；N-[(7S)-1-[(4-chlorophenyl)methoxy]-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• CAS: 1057404-02-0
• 化学式: C₂₈H₂₈ClNO₆
• 分子量: 509.986
• InChiKey: WPLKHVCRYXHKAS-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  36
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-[(7S)-2,3,10-trimethoxy-9-oxo-1-(phenyl(4-chloro)methoxy)-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide 在 盐酸 、 水 、 碳酸氢钠 作用下， 以 甲醇 、 水 为溶剂， 反应 24.0h， 生成 (S)-7-amino-1-((4-chlorobenzyl)oxy)-2,3,10-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one
  参考文献：
  名称：

  The efficacy of new colchicine derivatives and viability of the T-Lymphoblastoid cells in three-dimensional culture using 19F MRI and HPLC-UV ex vivo

  摘要：

  The paper describes ex vivo applications of colchicine derivatives for the treatment of human T-Lymphoblastoid (CEM) cells. Moreover, the role of the substitutions of ring A at C-1 and C-7 side chain of colchicine analogues was probed by the synthesis and examination of their effects on the three-dimensional (3-D) CEM cells' growth. The CEM cells were cultured in the hollow fiber bioreactor (HFB) device. We used H-1 and F-19 magnetic resonance imaging (MRI) to monitor changes in 3-D CEM cell culture. F-19 MRI was used for visualization of the cellular uptake of new fluorine derivatives. Before and after treatment CEM cells profile was investigated with high performance liquid chromatography (HPLC-UV). Crown Copyright (C) 2009 Published by Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2009.07.007
• 作为产物：
  描述：

  N-[(7S)-1-hydroxy-2,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide 、 4-氯苄溴 在 sodium hydroxide 作用下， 以 丙酮 为溶剂， 生成 N-[(7S)-2,3,10-trimethoxy-9-oxo-1-(phenyl(4-chloro)methoxy)-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
  参考文献：
  名称：

  The efficacy of new colchicine derivatives and viability of the T-Lymphoblastoid cells in three-dimensional culture using 19F MRI and HPLC-UV ex vivo

  摘要：

  The paper describes ex vivo applications of colchicine derivatives for the treatment of human T-Lymphoblastoid (CEM) cells. Moreover, the role of the substitutions of ring A at C-1 and C-7 side chain of colchicine analogues was probed by the synthesis and examination of their effects on the three-dimensional (3-D) CEM cells' growth. The CEM cells were cultured in the hollow fiber bioreactor (HFB) device. We used H-1 and F-19 magnetic resonance imaging (MRI) to monitor changes in 3-D CEM cell culture. F-19 MRI was used for visualization of the cellular uptake of new fluorine derivatives. Before and after treatment CEM cells profile was investigated with high performance liquid chromatography (HPLC-UV). Crown Copyright (C) 2009 Published by Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.bioorg.2009.07.007