کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1223161 | 967883 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Production of uremic toxin methylguanidine from creatinine via creatol on activated carbon
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The mixture of creatinine, activated charcoal and water was stirred. As a result the conversion of creatinine into two products was observed. 1H, 13C NMR and HMBC spectra were recorded and the chemical shifts assigned. Two uremic toxins: creatol and N-methylguanidine were identified. To interpret the NMR data obtained, the optimum structure of creatol, which can exist in the forms of seven tautomers, has been calculated using the DFT B3LYP/6-311G(2d,p) method. The influence of the solvent was described by the polarizable continuum model (PCM). The calculated energy of the most energetically stable tautomeric form A is lower by 12.2, 16.9, 33.8, 81.5, 106.3, 130.4Â kJ/mol in water than that of the tautomers B-G, respectively, which suggests that the A form of creatol should prevail in solution. In DMSO, the calculated energy of the most energetically stable tautomeric form A is lower than that of both D and B and the remaining tautomeric forms (C, E-G) are less energetically stable. Subsequently, we sought the correlations between the experimental and the calculated chemical shifts of protons and carbons-13 for the forms - A, B (in water) and A, B, D (in DMSO) - of creatol. The population of the A tautomer is predominant in both H2O and DMSO. We have also recorded the spectra of creatol and N-methylguanidine at different pH. Our data are complete enough to be used in the analysis of body fluids.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Pharmaceutical and Biomedical Analysis - Volume 49, Issue 4, 1 May 2009, Pages 945-949
Journal: Journal of Pharmaceutical and Biomedical Analysis - Volume 49, Issue 4, 1 May 2009, Pages 945-949
نویسندگان
Hanna Krawczyk,