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61.
采用包含BSSE校正的MP2/aug-cc-pVTZ方法对酰胺、二肽、尿嘧啶和水分子形成的氢键复合物的三体效应进行了研究,分析了三体作用能对体系总作用能的贡献.结果表明,在这些氢键复合物中,三体作用能占体系总作用能的10%~20%,三体作用属于近程作用,因此在分子模拟中至少应考虑近处的三体效应. 相似文献
62.
Calculations based on density functional theory (DFT) have been performed to investigate the stabilities and properties of hybrid structures consisting of a molecular carbon nanotube (CNT) and uracil acetate (UA) counterparts. The investigated models have been relaxed to minimum energy structures and then various physical properties and nuclear magnetic resonance (NMR) properties have been evaluated. The results indicated the effects of functionalized CNT on the properties of hybrids through comparing the results of hybrids and individual structures. The oxygen atoms of uracil counterparts have been seen as the detection points of properties for the CNT–UA hybrids. 相似文献
63.
Exploiting the diene nature of 6-[1-aza-2-(dimethylamino)prop-l-enyl]-1,3-dimethyluracil (2), novel 5-aryl-pyrido[2,3-d]pyrimidines (5a–h) have been synthesized. The reaction proceeds through a triene intermediate whose structure has been conclusively established by single crystal X-ray analysis. Role of water is intriguing as the reaction can be stopped at the intermediate stage. Synthesized compounds have been screened for possible antibacterial properties and results showed modest activity. 相似文献
64.
采用30%H202/DEAD的试剂组合,用于将硫醚及亚砜的衍生物氧化成砜类物质的反应,合成了1-(2-烷硫基乙氧基)甲基尿嘧啶及其氧化物,产物结构经元素分析、1H NMR和IR进行表征,并研究了其抗癌活性. 相似文献
65.
Fuyi Zhang Anna Kulesza Shikha Rani Bruno Bernet Andrea Vasella 《Helvetica chimica acta》2008,91(7):1201-1218
6‐(Diazomethyl)‐1,3‐bis(methoxymethyl)uracil ( 5 ) was prepared from the known aldehyde 3 by hydrazone formation and oxidation. Thermolysis of 5 and deprotection gave the pyrazolo[4,3‐d]pyrimidine‐5,7‐diones 7a and 7b . Rh2(OAc)4 catalyzed the transformation of 5 into to a 2 : 1 (Z)/(E) mixture of 1,2‐diuracilylethenes 9 (67%). Heating (Z)‐ 9 in 12n HCl at 95° led to electrocyclisation, oxidation, and deprotection to afford 73% of the pyrimido[5,4‐f]quinazolinetetraone 12 . The Rh2(OAc)4‐catalyzed reaction of 5 with 3,4‐dihydro‐2H‐pyran and 2,3‐dihydrofuran gave endo/exo‐mixtures of the 2‐oxabicyclo[4.1.0]heptane 13 (78%) and the 2‐oxabicyclo[3.1.0]hexane 15 (86%), Their treatment with AlCl3 or Me2AlCl promoted a vinylcyclopropane–cyclopentene rearrangement, leading to the pyrano‐ and furanocyclopenta[1,2‐d]pyrimidinediones 14 (88%) and 16 (51%), respectively. Similarly, the addition product of 5 to 2‐methoxypropene was transformed into the 5‐methylcyclopenta‐pyrimidinedione 18 (55%). The Rh2(OAc)4‐catalyzed reaction of 5 with thiophene gave the exo‐configured 2‐thiabicyclo[3.1.0]hexane 19 (69%). The analoguous reaction with furan led to 8‐oxabicyclo[3.2.1]oct‐2‐ene 20 (73%), and the reaction with (E)‐2‐styrylfuran yielded a diastereoisomeric mixture of hepta‐1,4,6‐trien‐3‐ones 21 (75%) that was transformed into the (1E,4E,6E)‐configured hepta‐1,4,6‐trien‐3‐one 21 (60%) at ambient temperature. 相似文献
66.
The average mesopore size of the new Halo-ES-Peptide shell particles is 160 ?, markedly larger than that of the classical Halo shell particles (90 ?). We found that this change causes a considerable decrease of the film mass transfer resistance measured for columns packed with these particles. We analyze data obtained by systematic measurements of the C term of the van Deemter equation for the peptide β-lipotropin (MW = 769 Da), the protein insulin (MW = 5800 Da), and a series of non-retained polystyrene standards (MW = 6400 and 13,200). The improvement in column performance is explained by an increase of the fraction of the external surface area of the shell that allows the entrance of the sample molecules inside the particle. The fraction of the shell surface accessible to a probe controls the rate of its external film mass transfer, i.e. its rate of transfer between the interstitial and the stagnant eluent. Although measurable, the increase in sample diffusivity through the porous shells does not account for the better performance of Halo-ES-peptide columns. Furthermore, the analysis of the HETPs data of small molecules (uracil, acetophenone, toluene, and naphthalene, MW< 150) reveals that the eddy diffusion (A) term of these new columns is 25% lower than that of the classical Halo columns. This result is consistent with the impact of intra-particle diffusivity on the eddy diffusion mechanism in packed columns. As shell diffusivity increases, so does the rate of transfer of sample molecules between the eluent stream-paths flowing through the packed particles and across the column diameter. Dispersion through short-range inter-channel and trans-column eddies is reduced. 相似文献
67.
68.
Rania S. Shatila 《Tetrahedron letters》2006,47(11):1767-1770
The syntheses of pyrimidine and purine nucleic bases substituted with diallylaminoethyl groups are reported following two different protocols. A comparison is made between the yield, expense, and difficulty of each route. 相似文献
69.
A new efficient route for the synthesis of substituted 2H-pyrrolopyrimidines (9-deazaxanthine analogs) via thiophenol mediated radical cyclization has been achieved. The stereochemistry of the newly synthesised compounds has been settled from NOE data. 相似文献
70.
Cascade thermal and decarboxylative cycloaddition reactions of uracil polyoxin C (UPoC) with mono- and di-carbonyl compounds in the presence of a dipolarophile leads, via stabilised and non-stabilised azomethine ylides respectively, to a series of polyoxin cycloadducts related to Nikkomycin B in good to excellent yields and high diastereoselectivity. 相似文献