孕烯醇酮单晶的制备及其结构表征  

Preparation and structure characterization of pregnenolone single crystal

作　　者：邓吉秀 武斌斌 许佳旋 杨硕晔[1] 张鹏帅 DENG Jixiu;WU Binbin;XU Jiaxuan;YANG Shuoye;ZHANG Pengshuai(School of Biological Engineering,Henan University of Technology,Zhengzhou 450001,China)

机构地区：[1]河南工业大学生物工程学院,河南郑州450001

出　　处：《现代药物与临床》2025年第1期71-78,共8页Drugs & Clinic

基　　金：河南省科技攻关项目(242102311232)。

摘　　要：目的制备孕烯醇酮单晶,进行结构表征。方法采用溶剂挥发法进行单晶培养,采用单晶X射线衍射(SC-XRD)检测晶胞参数和分子结构,采用差示扫描量热(DSC)进行热稳定性表征,使用粉末X射线衍射(PXRD)进行晶型表征,采用CrystalExplorer 17.5软件构建孕烯醇酮的Hirshfeld表面和2D指纹图谱。结果孕烯醇酮棒状晶体空间群为P21,属于单斜晶系,分子式为C_(21)H_(32)O_(2),相对分子质量为316.46,理论密度为1.187 g/m^(3)。晶型为孕烯醇酮晶型Ⅰ。H…H、H…O/O…H和C…H/H…C为孕烯醇酮分子之间相互作用力的主要作用方式。结论确证了孕烯醇酮晶型Ⅰ的单晶结构和晶体参数,为孕烯醇酮的晶型研究提供参考。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 molecular 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 C_(21)H_(32)O_(2),a relative molecular mass of 316.46,and a theoretical density of 1.187 g/m^(3).The crystal form was pregnenolone crystal form I.H⋯H,H⋯O/O⋯H,and C⋯H/H⋯C were the main modes of intermolecular interactions between pregnenolone molecules.Conclusion Single crystal structure and crystal parameters of pregnenolone crystal form I are confirmed,providing reference for the study of pregnenolone crystal form.

关 键 词：孕烯醇酮 单晶X射线衍射 差示扫描量热 粉末X射线衍射 Hirshfeld表面 

分 类 号：R965[医药卫生—药理学]