波谱学杂志 ›› 2015, Vol. 32 ›› Issue (3): 518-527.doi: 10.11938/cjmr20150313

• 研究简报 • 上一篇    下一篇

阿糖胞苷HepDirect前药MB07133的波谱特征与晶体结构

王明,王民昌*,赵小璟,苏鹏飞,潘清,陈智群,李晓宇   

  1. 西安近代化学研究所,陕西 西安 710065
  • 收稿日期:2014-08-27 修回日期:2015-07-24 出版日期:2015-09-05 发布日期:2015-09-05
  • 作者简介:王明(1981-),男,工程师,主要从事材料化学结构表征研究.E-mail: wmuvb@sina.com. *通讯联系人:王民昌,电话:029-88291664, E-mail: wmc204@163.com

NMR Characteristics and Crystal Structure of Cytarabine HepDirect Prodrug MB07133

WANG Ming,WANG Min-chang*,ZHAO Xiao-jing,SU Peng-fei,PAN Qing,CHEN Zhi-qun,LI Xiao-yu   

  1. Xi´an Modern Chemistry Research Institute, Xi´an 710065, China
  • Received:2014-08-27 Revised:2015-07-24 Online:2015-09-05 Published:2015-09-05
  • About author:*Corresponding author:WANG Min-chang, Tel: +86-029-88291664, E-mail: wmc204@163.com

摘要:

1H和13C NMR和多种2D NMR谱表征了阿糖胞苷的磷酸盐或磷酸酯肝靶向前体药物(HepDirect前药)—— MB07133的结构,对其NMR谱进行了归属;用X-射线单晶衍射测定了单晶的晶体结构.讨论了该化合物的波谱数据和晶体结构数据,验证了其结构的正确性并探讨了其化学结构对药物特性的影响.

关键词: 核磁共振(NMR), 阿糖胞苷HepDirect前药, MB07133, 2D NMR, 晶体结构, 单晶衍射

Abstract:

The structure of the title compound (MB07133) was determined by one-dimensional (i.e., 1H and 13C NMR) and two-dimensional (i.e., 1H-1H COSY, gHSQC and gHMBC) NMR techniques. The 1H and 13C NMR chemical shifts were assigned. The crystal structure of the compound was determined using X-ray single crystal diffraction. The spectral feature and crystal structure of the compound, as well as the structure-function relationship with respective to its use as a prodrug, were discussed.

Key words: NMR, cytarabine HepDirect prodrug, MB07133, 2D NMR, crystal structure, single crystal diffraction

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