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首页> 美国卫生研究院文献>AAPS PharmSciTech >The crystal structure and physicochemical characteristics of 2-hydroxy-N-3(5)-pyrazolyl-14-naphthoquinone-4-imine a new antitrypanosomal compound
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The crystal structure and physicochemical characteristics of 2-hydroxy-N-3(5)-pyrazolyl-14-naphthoquinone-4-imine a new antitrypanosomal compound

机译：一种新型抗锥虫类化合物2-羟基-N- 3（5）-吡唑基 -14-萘醌-4-亚胺的晶体结构和理化特性

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摘要

This study was designed to investigate the physical characteristics and crystalline structure of 2-hydroxy-N-[3(5)-pyrazolyl]-1,4-naphthoquinone-4-imine (PNQ), a new active compound againstTrypanosoma cruzi, the causative agent of American trypanosomiasis. Methods used included differential scanning calorimetry, thermogravimetry, hot stage microscopy, polarized light microscopy (PLM), Fourier-transform infrared (FTIR) spectroscopy, and high-resolution X-ray powder diffraction (HR-XRPD). According to PLM and HR-XRPD data, PNQ crystallized as red oolitic crystals (absolute methanol) or prisms (dimethyl sulfoxide [DMSO]-water) with the same internal structure. The findings obtained with HR-XRPD data (applying molecular location methods) showed a monoclinic unit cell [a=18.4437(1)Å, b=3.9968(2) Å, c=14.5304(1) Å, α=90°, β=102.71(6)°, γ=90°, V=1044.9(1) Å3, Z=4, space group P21/c], and a crystal structure (excluding H-positions) described by parallel layers in the direction of theb-axis, with molecules held by homochemical (phenyl-phenyl and pyrazole-pyrazole) van der Waals interactions. In addition, FTIR spectra displayed the NH-pyrazole stretch overlapped with the OH absorption at 3222 cm−1, typical of-NH and-OH groups associated through H-bondings; and a carbonyl stretching absorption at 1694 cm−1, indicating a non-extensively H-bonded quinonic C=O, which was in accordance with the solved crystal structure of PNQ. The existence of such cohesive forces shed light on the thermo-analytical data, which revealed that PNQ is a stable solid, unaffected by oxygen that decomposed without melting above 260°C.
机译：这项研究旨在研究2-羟基-N- [3（5）-吡唑基] -1,4-萘醌-4-亚胺（PNQ）的物理特性和晶体结构，该化合物是一种针对克氏锥虫的新型活性化合物。美国锥虫病的代理商。所使用的方法包括差示扫描量热法，热重法，热台显微镜，偏振光显微镜（PLM），傅立叶变换红外（FTIR）光谱和高分辨率X射线粉末衍射（HR-XRPD）。根据PLM和HR-XRPD数据，PNQ结晶为内部结构相同的红色椭圆晶体（无水甲醇）或棱柱（二甲基亚砜[DMSO]-水）。使用HR-XRPD数据获得的发现（应用分子定位方法）显示了单斜晶胞[a = 18.4437（1）Å，b = 3.9968（2）Å，c = 14.5304（1）Å，α= 90°，β = 102.71（6）°，γ= 90°，V = 1044.9（1）Å 3 ，Z = 4，空间群P21 / c]，所述晶体结构（H位置除外）通过沿b轴方向的平行层与分子保持均化学作用（苯基-苯基和吡唑-吡唑）范德华相互作用。另外，FTIR光谱显示NH-吡唑的伸展与OH在3222 cm -1 的吸收重叠，这是典型的通过H键结合的-NH和-OH基团。羰基拉伸吸收在1694 cm -1 处，表明未广泛氢键键合的醌型C = O，这与PNQ的晶体结构相符。这种内聚力的存在为热分析数据提供了亮点，这表明PNQ是稳定的固体，不受氧的影响，氧在260°C以上的温度下不会分解而分解。

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