Due to acidic solutions aggressiveness, corrosion inhibitors use is considered to be one the most practical methods to delay metals dissolution in the said solutions. In this study benzimidazolyl derivative namely 2-c...Due to acidic solutions aggressiveness, corrosion inhibitors use is considered to be one the most practical methods to delay metals dissolution in the said solutions. In this study benzimidazolyl derivative namely 2-cyanochalcones 2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-3-oxo-3-(2-oxo-2H-chromen-3-yl) propanenitrile which was synthesized was then applied as a corrosion inhibitor for copper in 1 M HNO<sub>3</sub> solution. The inhibition action of this molecule was evaluated by gravimetric and density functional theory (DFT) methods. It was found experimentally that this compound has a better inhibition performance and its adsorption on copper surface follows Langmuir adsorption isotherm. This adsorption evolves with temperature and inhibitor concentration, it is endothermic and occurs spontaneously with an increase in disorder. Corrosion kinetic parameters analysis supported by Adejo-Ekwenchi model revealed the existence of both physisorption and chemisorption. DFT calculations related that compound adsorption on copper surface is due to its electron donating and accepting capacity. The reactive regions specifying the electrophilic and nucleophilic attack sites were analyzed using Fukui and dual descriptor functions. Experimental results obtained were compared with the theoretical findings.展开更多
The crystal structure of the title compound ethyl 3-(4-chlorophenyl)-3,4-dihydro-6- methyl-4-oxo-2-(pyrrolidin-1-yl)furo[2,3-d]pyrimidine-5-carboxylate (C20H20ClN3O4, Mr= 401.84) has been prepared and determined...The crystal structure of the title compound ethyl 3-(4-chlorophenyl)-3,4-dihydro-6- methyl-4-oxo-2-(pyrrolidin-1-yl)furo[2,3-d]pyrimidine-5-carboxylate (C20H20ClN3O4, Mr= 401.84) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a = 20.6215(9), b = 8.5311(4), c = 21.6886(9) A^°, β = 91.607(1)°, V = 3814.0(3)A^°^3, Z = 8, Dc = 1.400 g/cm^3, F(000) = 1680, μ = 0.233 mm^-1, R = 0.0718 and wR = 0.1545 for 6717 observed reflections with I 〉 2σ(I). X-ray diffraction analysis reveals two crystallographically independent molecules in the asymmetric unit.展开更多
The title compound ethyl 2-(6-(1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2(3H)- yl)-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate 3 was synthesized by the reaction of ethyl 2-(6-amino-7-fluoro-3-ox...The title compound ethyl 2-(6-(1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2(3H)- yl)-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate 3 was synthesized by the reaction of ethyl 2-(6-amino-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate with 4,5,6,7- tetraydrophthalic anhydride, and its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P2 1/n with a = 9.3469(2), b = 16.7715(5), c = 13.7153(4) A, β= 104.9680(10)°, μ = 0.107 mm^-1, Mr = 430.42, V= 2077.08(10) ,A3, Z= 4, Dc = 1.376 g/cm3, F(000) = 904, T= 296(2) K, R = 0.0508 and wR = 0.1478.展开更多
The novel fungicidal agents, (E)-5-[1-(2-oxo-l-oxaspiro[4,5]dec/non-3-en-3-yl)ethylidene]-2-aminoimidazolin- 4-one derivatives, were designed and synthesized in moderate to excellent yields in four steps using a-h...The novel fungicidal agents, (E)-5-[1-(2-oxo-l-oxaspiro[4,5]dec/non-3-en-3-yl)ethylidene]-2-aminoimidazolin- 4-one derivatives, were designed and synthesized in moderate to excellent yields in four steps using a-hydroxyketone and diketene as raw materials and characterized by HR-ESI-MS, 1H NMR and X-ray diffraction. The preliminary bioassay showed that some of these compounds, such as 5e, 6a, 6e, and 7h exhibit 87.8%, 91.3%, 89.9% and 87.8% inhibition rates against Sclerotinia scleotiorum, 3b, 3c, 4c and 7h exhibit 96.4%, 92.5%, 90.3% and 76.9% inhibition rates against Phytophthora capsici at the concentration of 50 μg/mL, respectively. These compounds exhibited significant fungicidal activities against S. scleotiorum and P. capsici with EC50 values of 2.56 --11.60 μg/mL, and compounds 6e and 7h exhibited weak inhibition against the spore germination of S. scleoti- orum, while the spore germination ofP. capsici was strongly inhibited by compound 7h solution. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) observation indicated that compound 7h had a significant impact on the structure and function of the hyphal cell wall ofP. capsici mycelium.展开更多
A novel galactosylated cholesterol with mono-galactoside moiety, (5-cholesten-3-yl)-4-oxo-4-[2-(lactobionylamido)ethylamido]butanoate 6 was synthesized. Its chemical structure was characterized by IR, ESI-MS, ^13C...A novel galactosylated cholesterol with mono-galactoside moiety, (5-cholesten-3-yl)-4-oxo-4-[2-(lactobionylamido)ethylamido]butanoate 6 was synthesized. Its chemical structure was characterized by IR, ESI-MS, ^13C NMR, ^1H NMR. Doxorubicin entrapped in the liposomes containing 10% mol/mol 6 was rapidly accumulated in liver and mainly uptake by parenchymal cells in mice.展开更多
A series of 8,9-dihydro-2-(2-oxo-2H-chromen-3-yl)-5-aryl-3H-chromeno[2,3-d]pyrimidine-4,6(5H^7H)-diones (Sa-j)have been synthesized by the reaction of 2-amino-5,6,7,8-tetrahydro-5-oxo-4-aryl-4H-chromene-3-carbon...A series of 8,9-dihydro-2-(2-oxo-2H-chromen-3-yl)-5-aryl-3H-chromeno[2,3-d]pyrimidine-4,6(5H^7H)-diones (Sa-j)have been synthesized by the reaction of 2-amino-5,6,7,8-tetrahydro-5-oxo-4-aryl-4H-chromene-3-carbonitrile (4a-j) with couma- rin-3-catboxylic acid under neat conditions employing Brnsted acidic ionic liquid (4-sulfobutyl)tris(4-sulfophenyl)phosphonium hydrogen sulfate as catalyst. Structures of all the compounds were established on the basis of analytical and spectroscopic data. All the compounds were evaluated for their in vitro antimicrobial activity against different bacterial and fungal strains.展开更多
文摘Due to acidic solutions aggressiveness, corrosion inhibitors use is considered to be one the most practical methods to delay metals dissolution in the said solutions. In this study benzimidazolyl derivative namely 2-cyanochalcones 2-(5-nitro-1,3-dihydrobenzimidazol-2-ylidene)-3-oxo-3-(2-oxo-2H-chromen-3-yl) propanenitrile which was synthesized was then applied as a corrosion inhibitor for copper in 1 M HNO<sub>3</sub> solution. The inhibition action of this molecule was evaluated by gravimetric and density functional theory (DFT) methods. It was found experimentally that this compound has a better inhibition performance and its adsorption on copper surface follows Langmuir adsorption isotherm. This adsorption evolves with temperature and inhibitor concentration, it is endothermic and occurs spontaneously with an increase in disorder. Corrosion kinetic parameters analysis supported by Adejo-Ekwenchi model revealed the existence of both physisorption and chemisorption. DFT calculations related that compound adsorption on copper surface is due to its electron donating and accepting capacity. The reactive regions specifying the electrophilic and nucleophilic attack sites were analyzed using Fukui and dual descriptor functions. Experimental results obtained were compared with the theoretical findings.
基金supported by the Natural Science Foundation of Hubei Province (2006ABB016)Key Science Research Project of Hubei Provincial Department of Education (No.D200724001) the Science Research Project of Yunyang Medical College (No. 2006QDJ16)
文摘The crystal structure of the title compound ethyl 3-(4-chlorophenyl)-3,4-dihydro-6- methyl-4-oxo-2-(pyrrolidin-1-yl)furo[2,3-d]pyrimidine-5-carboxylate (C20H20ClN3O4, Mr= 401.84) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a = 20.6215(9), b = 8.5311(4), c = 21.6886(9) A^°, β = 91.607(1)°, V = 3814.0(3)A^°^3, Z = 8, Dc = 1.400 g/cm^3, F(000) = 1680, μ = 0.233 mm^-1, R = 0.0718 and wR = 0.1545 for 6717 observed reflections with I 〉 2σ(I). X-ray diffraction analysis reveals two crystallographically independent molecules in the asymmetric unit.
基金Supported by the National Natural Science Foundation of China (20872033, 20575019)Natural Science Foundation of Hunan Province (07JJ1003)+1 种基金Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China) (KLCBTCMR2008-14)Scientific Research Fund of Science and Technology Department of Hunan Province (No. 2006GK3067)
文摘The title compound ethyl 2-(6-(1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2(3H)- yl)-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate 3 was synthesized by the reaction of ethyl 2-(6-amino-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate with 4,5,6,7- tetraydrophthalic anhydride, and its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P2 1/n with a = 9.3469(2), b = 16.7715(5), c = 13.7153(4) A, β= 104.9680(10)°, μ = 0.107 mm^-1, Mr = 430.42, V= 2077.08(10) ,A3, Z= 4, Dc = 1.376 g/cm3, F(000) = 904, T= 296(2) K, R = 0.0508 and wR = 0.1478.
基金This project was co-tbunded by the Ph.D Program of Ministry of Education, China (No. 20130008110003), and the National Natural Science Foundation of China (No. 21172254).
文摘The novel fungicidal agents, (E)-5-[1-(2-oxo-l-oxaspiro[4,5]dec/non-3-en-3-yl)ethylidene]-2-aminoimidazolin- 4-one derivatives, were designed and synthesized in moderate to excellent yields in four steps using a-hydroxyketone and diketene as raw materials and characterized by HR-ESI-MS, 1H NMR and X-ray diffraction. The preliminary bioassay showed that some of these compounds, such as 5e, 6a, 6e, and 7h exhibit 87.8%, 91.3%, 89.9% and 87.8% inhibition rates against Sclerotinia scleotiorum, 3b, 3c, 4c and 7h exhibit 96.4%, 92.5%, 90.3% and 76.9% inhibition rates against Phytophthora capsici at the concentration of 50 μg/mL, respectively. These compounds exhibited significant fungicidal activities against S. scleotiorum and P. capsici with EC50 values of 2.56 --11.60 μg/mL, and compounds 6e and 7h exhibited weak inhibition against the spore germination of S. scleoti- orum, while the spore germination ofP. capsici was strongly inhibited by compound 7h solution. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) observation indicated that compound 7h had a significant impact on the structure and function of the hyphal cell wall ofP. capsici mycelium.
文摘A novel galactosylated cholesterol with mono-galactoside moiety, (5-cholesten-3-yl)-4-oxo-4-[2-(lactobionylamido)ethylamido]butanoate 6 was synthesized. Its chemical structure was characterized by IR, ESI-MS, ^13C NMR, ^1H NMR. Doxorubicin entrapped in the liposomes containing 10% mol/mol 6 was rapidly accumulated in liver and mainly uptake by parenchymal cells in mice.
文摘A series of 8,9-dihydro-2-(2-oxo-2H-chromen-3-yl)-5-aryl-3H-chromeno[2,3-d]pyrimidine-4,6(5H^7H)-diones (Sa-j)have been synthesized by the reaction of 2-amino-5,6,7,8-tetrahydro-5-oxo-4-aryl-4H-chromene-3-carbonitrile (4a-j) with couma- rin-3-catboxylic acid under neat conditions employing Brnsted acidic ionic liquid (4-sulfobutyl)tris(4-sulfophenyl)phosphonium hydrogen sulfate as catalyst. Structures of all the compounds were established on the basis of analytical and spectroscopic data. All the compounds were evaluated for their in vitro antimicrobial activity against different bacterial and fungal strains.