(2S,3S,4S,5R,6S)-6-{4-[(1S,3S,7S,10R,11S,12S,16R)-10-allyl-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-benzothiazol-5-yl)-5,9-dioxo-4,17-dioxa-bicyclo[14.1.0]heptadec-11-yloxycarbonyloxymethyl]-2-nitro-phenoxy}-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid | 704884-99-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: (2S,3S,4S,5R,6S)-6-{4-[(1S,3S,7S,10R,11S,12S,16R)-10-allyl-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-benzothiazol-5-yl)-5,9-dioxo-4,17-dioxa-bicyclo[14.1.0]heptadec-11-yloxycarbonyloxymethyl]-2-nitro-phenoxy}-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid
• 英文别名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylic acid
• CAS: 704884-99-1
• 化学式: C₄₄H₅₄N₂O₁₇S
• 分子量: 914.982
• InChiKey: KFEFXPUQFAAUPN-WOERBHKFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  64
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  315
• 氢给体数：
  5
• 氢受体数：
  19

反应信息

• 作为产物：
  描述：

  (2S,3S,4S,5R,6S)-6-{4-[(1S,3S,7S,10R,11S,16R)-10-allyl-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-benzothiazol-5-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-11-yloxycarbonyloxymethyl]-2-nitro-phenoxy}-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid allyl ester 在 四(三苯基膦)钯 苯硅烷 作用下， 以 二氯甲烷 为溶剂， 反应 19.0h， 以49%的产率得到(2S,3S,4S,5R,6S)-6-{4-[(1S,3S,7S,10R,11S,12S,16R)-10-allyl-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-benzothiazol-5-yl)-5,9-dioxo-4,17-dioxa-bicyclo[14.1.0]heptadec-11-yloxycarbonyloxymethyl]-2-nitro-phenoxy}-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid
  参考文献：
  名称：

  [EN] EPOTHILONE ANALOGS FOR SITE SPECIFIC DELIVERY IN THE TREATMENT OF PROLIFERATIVE DISEASES
  [FR] ANALOGUES D'EPOTHILONE PERMETTANT L'ADMINISTRATION SPECIFIQUE D'UN SITE DANS LE TRAITEMENT DE MALADIES PROLIFERATIVES

  摘要：

  本文描述了用适当的糖或糖衍生物（作为识别单元）与紫杉醇类和紫杉醇衍生物（作为效应物）的共轭体。它们的生产是通过将识别单元与适当的连接剂反应，然后将产生的化合物与效应物共轭。本文还描述了共轭体在治疗增殖或血管生成相关过程中的药物用途。

  公开号：

  WO2004050089A1

文献信息

• Effector conjugates, methods for their preparation and their pharmaceutical use
  申请人：——

  公开号：US20040167083A1

  公开（公告）日：2004-08-26

  Conjugates of epothilones and epothilone derivatives (as effectors) with suitable saccharides or saccharide derivatives (as recognition units) are described. Their production is carried out by the recognition units being reacted with suitable linkers, and the compounds that are produced are conjugated to the effectors. The pharmaceutical use of the conjugates for treating proliferative or angiogenesis-associated processes is described.

  描述了具有适当的糖或糖衍生物（作为识别单元）的紫杉醇和紫杉醇衍生物（作为效应物）的共轭物。它们的制备是通过将识别单元与适当的连接剂反应，然后将产生的化合物与效应物共轭。描述了共轭物在治疗增殖或血管生成相关过程方面的药物应用。
• New effector conjugates, methods for their preparation and their pharmaceutical use
  申请人：Bosslet Klaus

  公开号：US20060276413A1

  公开（公告）日：2006-12-07

  Conjugates of epothilones and epothilone derivatives (as effectors) with suitable saccharides or saccharide derivatives (as recognition units) are described. Their production is carried out by the recognition units being reacted with suitable linkers, and the compounds that are produced are conjugated to the effectors. The pharmaceutical use of the conjugates for treating proliferative or angiogenesis-associated processes is described.

  本文描述了与适当的糖或糖衍生物（作为识别单元）结合的依泊单酮及其衍生物的共轭物（作为效应物）。它们的生产是通过将识别单元与适当的连接剂反应，然后将产生的化合物与效应物结合而完成的。本文还描述了这些共轭物在治疗增殖或血管生成相关过程中的药物用途。
• US7605136B2
  申请人：——

  公开号：US7605136B2

  公开（公告）日：2009-10-20