目的 制備棕櫚酸帕利哌酮單晶，進(jìn)行結(jié)構(gòu)表征。方法 用溶液結(jié)晶法培養(yǎng)單晶，并用單晶X射線(xiàn)衍射儀檢測(cè)分析；用多晶X射線(xiàn)衍射儀、差示掃描量熱儀、熱重分析儀和傅里葉變換紅外光譜儀對(duì)晶體進(jìn)行表征；用CrystalExplorer 17.5軟件，以B3LYP/6-31G (d,p)波函數(shù)對(duì)棕櫚酸帕利哌酮分子進(jìn)行相互作用能的計(jì)算和分析。結(jié)果 制備得到的棕櫚酸帕利哌酮為無(wú)色條狀晶體，該晶體屬于單斜晶系，P21/c空間群，最小不對(duì)稱(chēng)單元中有1個(gè)棕櫚酸帕利哌酮分子。TGA-DSC結(jié)果顯示棕櫚酸帕利哌酮晶體不含有溶劑/水分子，熔點(diǎn)峰頂值為117℃。相互作用能分析顯示棕櫚酸帕利哌酮分子間存在7種數(shù)值不同的相互作用能，總相互作用能之和為−574 kJ/mol。結(jié)論 確證了棕櫚酸帕利哌酮的晶體結(jié)構(gòu)，為棕櫚酸帕利哌酮的進(jìn)一步開(kāi)發(fā)提供了研究基礎(chǔ)。

Objective To cultivate single crystal of paliperidone palmitate, and to characterize the structure of paliperidone palmitate. Methods Solution crystallization method was applied to grow single crystal of paliperidone palmitate. The crystal structure of paliperidone palmitate was studied by single crystal X-ray diffraction (SXRD), powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and Fourier transform infrared spectrometer (IR). The interaction energy of paliperidone palmitate molecule calculated by B3LYP/6-31G(d,p) wave function with the aid of CrystalExplorer 17.5 software. Results Single colorless needle crystal of paliperidone palmitate could be obtained through solution crystallization method. SXRD results show that the crystal of paliperidone palmitate crystallized in the monoclinic space group P21/c, with one paliperidone palmitate molecule in the asymmetric unit. TGA-DSC results show that the crystal of paliperidone palmitate was un-solvated, and the melting point is 117℃. The result of interaction energy analysis is that 7 kinds of intermolecular interaction energies exist in paliperidone palmitate. The total interaction energy is -574 kJ/mol. Conclusion Crystal structure of paliperidone palmitate is characterized, which provides a basis for the further development of paliperidone palmitate.

R914.2