目的 制備泊沙康唑主環(huán)的單晶，并對其進行結(jié)構(gòu)表征和穩(wěn)定性研究。方法 通過溶劑揮法及氣相擴散法制備出泊沙康唑主環(huán)的單晶，采用差示掃描量熱儀（DSC）、粉末X射線衍射儀（PXRD）和單晶X射線衍射儀（SXRD）對其結(jié)晶形態(tài)進行表征。結(jié)果 上述方法均可制備泊沙康唑主環(huán)單晶，其DSC和PXRD圖譜一致，即晶型一致。SXRD結(jié)果表明泊沙康唑主環(huán)不對稱單位化學(xué)計量式為C₂₁H₂₁F₂N₃O₄S，相對分子質(zhì)量為449.47，晶體密度為1.408 g/cm³，該晶胞屬于單斜晶系，空間群為P2₁。均漿穩(wěn)定性實驗結(jié)果表明，不同極性溶劑中得到的晶體PXRD圖譜未發(fā)生變化。結(jié)論 實驗確證了泊沙康唑主環(huán)的立體構(gòu)型，且穩(wěn)定性良好。

Objective To prepare single crystals of posaconazole main ring, and to investigate the corresponding structure and thermodynamic stability. Methods Evaporation and vapor diffusion methods were used to grow single crystals of posaconazole main ring, which were then characterized by differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), and single X-ray diffraction (SXRD). Results Single crystals of pasaconazole main ring could be grown by the two methods, and the DSC curves and PXRD spectra of each sample were all consistent. SXRD results showed that the asymmetric unit stoichiometric of pasaconazole main ring was C₂₁H₂₁F₂N₃O₄S, relative molecular mass were 449.47, and crystal density were 1.408 g/cm³. The unit cell belonged to the monoclinic system, and the space group was P2₁. The slurry experiment results showed that PXRD spectra of posaconazole main ring suspended in different polar solvents were consistent. Conclusion Crystal structure of posaconazole main ring is characterized, and posaconazole main ring has good corresponding thermodynamic stability.

國家自然科學(xué)基金資助項目（21406071）；中央高?；究蒲袠I(yè)務(wù)費資助項目（22A201514006）