The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functiona...The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functional theory(B3LYP)methods with 6-311++G(d,p)basis set level.The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form,which gives best fit to the corresponding experimental data.The ground state conformer of the 2,4-diol form has two O—H bonds which are oriented externally and internally(to the N—H bond).The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters(bond lengths and bond angles)were given.Furthermore,from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.展开更多
In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditi...In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditions. Structure of the new synthesized compounds was deduced from elemental analysis and spectral measurements, for example IR, 1H/13C NMR and mass spectroscopy. The antioxidant evaluation of the new targets showed that the activity increases in the order of 8 > 10 > 6 > 7 > 9 in comparison with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and ascorbic acid as standards.展开更多
目的:分析二肽基肽酶样蛋白-6(dipeptidyl-peptidase-like protein 6,DPPX)抗体相关脑炎患者的临床特征。方法:对2016年1月—2025年2月南京医科大学附属脑科医院就诊的5例DPPX抗体相关脑炎患者的临床特点、脑电图、磁共振成像(magnetic ...目的:分析二肽基肽酶样蛋白-6(dipeptidyl-peptidase-like protein 6,DPPX)抗体相关脑炎患者的临床特征。方法:对2016年1月—2025年2月南京医科大学附属脑科医院就诊的5例DPPX抗体相关脑炎患者的临床特点、脑电图、磁共振成像(magnetic resonance imaging,MRI)及预后进行回顾性研究。结果:5例均为男性,年龄14~56岁。5例患者血清DPPX抗体均为阳性,滴度1∶100~1∶10,其中1例合并血清接触蛋白关联蛋白2(contactin-associated protein-like 2,CASPR2)抗体阳性,4例脑脊液DPPX抗体阴性,1例滴度1∶1。2例患者以行为异常起病,1例以癫痫发作起病,1例以记忆力减退起病,1例合并CASPR2抗体阳性患者以多部位游走性肌阵挛起病。4例患者头颅MRI正常,1例头颅MRI提示双侧颞叶异常信号。以癫痫发作起病的患者脑电图背景重度异常合并左前颞尖波、尖慢波频发。结论:DPPX抗体相关脑炎临床表现具有异质性,早期诊断与鉴别困难,免疫治疗有效,易复发。展开更多
基金supported by Research Fund of the Erzincan University(Project no:FEN-A-150615-0149)
文摘The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functional theory(B3LYP)methods with 6-311++G(d,p)basis set level.The calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form,which gives best fit to the corresponding experimental data.The ground state conformer of the 2,4-diol form has two O—H bonds which are oriented externally and internally(to the N—H bond).The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters(bond lengths and bond angles)were given.Furthermore,from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.
文摘In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditions. Structure of the new synthesized compounds was deduced from elemental analysis and spectral measurements, for example IR, 1H/13C NMR and mass spectroscopy. The antioxidant evaluation of the new targets showed that the activity increases in the order of 8 > 10 > 6 > 7 > 9 in comparison with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and ascorbic acid as standards.
