...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >The devil is in the detail: A rare H-bonding motif in new forms of docetaxel
【24h】

The devil is in the detail: A rare H-bonding motif in new forms of docetaxel

机译：细节在于魔鬼：新形式的多西他赛中罕见的氢键基序

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Docetaxel is a semisynthetic analog of the taxane paclitaxel, pivotal for the treatment of various types of cancer. Minor differences in its chemical structure give docetaxel a slightly better water solubility profile when compared to paclitaxel. An understanding of the hydrogen-bonding network in docetaxel is therefore imperative if an explanation for its improved solubility over its predecessor is to be sought. New crystalline forms for solvated (ethanol), hydrated, and anhydrous docetaxel are reported. The crystal structures were determined by single crystal synchrotron and laboratory powder X-ray diffraction experiments on crystalline materials resulting from polymorph screening tests in various solvents. Variable-temperature experiments were carried out over ranges between 20 and 130 C, with subsequent loss of crystal water at 70 and 90 C. The resulting structures are discussed in terms of their intermolecular interactions, molecular conformations, and packing motifs. A rare hydrogen-bonding motif, observed between carbamate and tetracyclic ether groups, was found in the packing of all phases of docetaxel. Subtle but significant changes in structural hydrogen bonding motifs are discussed and their differences supported and visualized by Hirshfeld surface calculations and related two-dimensional fingerprint plots.
机译：多西紫杉醇是紫杉烷紫杉醇的半合成类似物，对治疗各种类型的癌症至关重要。与紫杉醇相比，其化学结构的微小差异使多西紫杉醇的水溶性更好。因此，如果需要解释多西紫杉醇中氢键网络的溶解度高于其前身，则必须对其进行理解。报道了溶剂化（乙醇），水合和无水紫杉萜的新结晶形式。通过单晶同步加速器和实验室粉末X射线衍射实验，对在各种溶剂中进行的多晶型物筛选测试产生的晶体材料，确定晶体结构。在20至130°C的温度范围内进行了可变温度实验，随后在70至90°C失去了结晶水。对所得结构的分子间相互作用，分子构象和堆积图案进行了讨论。在多西他赛所有相的填充物中发现了在氨基甲酸酯和四环醚基团之间观察到的罕见氢键基序。讨论了结构氢键基序中的细微但重要的变化，它们的差异通过Hirshfeld表面计算和相关的二维指纹图得到支持和可视化。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号