目的 制備孕烯醇酮單晶，進(jìn)行結(jié)構(gòu)表征。方法 采用溶劑揮發(fā)法進(jìn)行單晶培養(yǎng)，采用單晶X射線衍射（SC-XRD）檢測(cè)晶胞參數(shù)和分子結(jié)構(gòu)，采用差示掃描量熱（DSC）進(jìn)行熱穩(wěn)定性表征，使用粉末X射線衍射（PXRD）進(jìn)行晶型表征，采用CrystalExplorer 17.5軟件構(gòu)建孕烯醇酮的Hirshfeld表面和2D指紋圖譜。結(jié)果 孕烯醇酮棒狀晶體空間群為P2₁，屬于單斜晶系，分子式為C₂₁H₃₂O₂，相對(duì)分子質(zhì)量為316.46，理論密度為1.187 g/m³。晶型為孕烯醇酮晶型Ⅰ。H…H、H…O/O…H和C…H/H…C為孕烯醇酮分子之間相互作用力的主要作用方式。結(jié)論 確證了孕烯醇酮晶型Ⅰ的單晶結(jié)構(gòu)和晶體參數(shù)，為孕烯醇酮的晶型研究提供參考。

Objective To prepare pregnenolone single crystal and characterize its structure. Methods Single crystals were cultivated using solvent evaporation method.Single crystal X-ray diffraction （SC-XRD） was used to detect the unit cell parameters and molecula structure,differential scanning calorimetry （DSC） was used for thermal stability characterization,powder X-ray diffraction (PXRD was used for crystal form characterization,and CrystalExplorer 17.5 software was used to construct the Hirshfeld surface and 2D fingerprint of pregnenolone. Results The space group of pregnenolone rod-shaped crystal was P2₁,belonging to the monoclinic crystal system,with a molecular formula of C₂₁H₃₂O₂,a relative molecular mass of 316.46,and a theoretical density of 1.187 g/m~3The crystal form was pregnenolone crystal form I.H…H,H…O/O…H,and C…H/H…C were the main modes of intermolecula interactions between pregnenolone molecules. Conclusion Single crystal structure and crystal parameters of pregnenolone crysta form I are confirmed,providing reference for the study of pregnenolone crystal form.

R965

河南省科技攻關(guān)項(xiàng)目(242102311232)