Sharma Amit Kumar, Tiwari Rajeev Kumar, Gaur Mulayam Singh
Pesticides Research and Sensors Laboratory, Department of Physics, Hindustan College of Science and Technology, Farah, Mathura-281122 (U.P.), India.
J Biomed Res. 2012 May;26(3):170-84. doi: 10.7555/JBR.26.20110132. Epub 2012 Apr 15.
The purpose of this study was to investigate the nuclear magnetic resonance (NMR) assignments of hydrolyzed products extracted from human blood plasma. The correlations between chemical, functional and structural properties of highly toxic pesticides were investigated using the PreADME analysis. We observed that toxic pesticides possessed higher molecular weight and, more hydrogen bond donors and acceptors when compared with less toxic pesticides. The occurrence of functional groups and structural properties was analyzed using (1)H-NMR. The (1)H-NMR spectra of the phosphomethoxy class of pesticides were characterized by methyl resonances at 3.7-3.9 ppm (δ) with the coupling constants of 11-16 Hz (JP-CH3 ). In phosphoethoxy pesticides, the methyl resonance was about 1.4 ppm (δ) with the coupling constant of 10 Hz (JP-CH2 ) and the methylene resonances was 4.2-4.4 ppm (δ) with the coupling constant of 0.8 Hz (JP-CH3 ), respectively. Our study shows that the values of four parameters such as chemical shift, coupling constant, integration and relaxation time correlated with the concentration of toxic pesticides, and can be used to characterise the proton groups in the molecular structures of toxic pesticides.
本研究的目的是调查从人血浆中提取的水解产物的核磁共振（NMR）归属。使用PreADME分析研究了高毒性农药的化学、功能和结构性质之间的相关性。我们观察到，与低毒性农药相比，毒性农药具有更高的分子量以及更多的氢键供体和受体。使用氢核磁共振（¹H-NMR）分析了官能团的出现情况和结构性质。磷甲氧基类农药的¹H-NMR谱的特征在于，甲基共振峰位于3.7 - 3.9 ppm（δ），耦合常数为11 - 16 Hz（JP-CH3）。在磷乙氧基农药中，甲基共振峰约为1.4 ppm（δ），耦合常数为10 Hz（JP-CH2），亚甲基共振峰分别为4.2 - 4.4 ppm（δ），耦合常数为0.8 Hz（JP-CH3）。我们的研究表明，化学位移、耦合常数、积分和弛豫时间这四个参数的值与毒性农药的浓度相关，可用于表征毒性农药分子结构中的质子基团。
