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研究了以2-羟基-4-甲氧基苯甲醛和2-氨基-6-甲基吡啶为原料合成新型席夫碱化合物5-甲氧基-2-[(E)-(6-甲基吡啶-2-亚氨基)甲基]苯酚的方法。当2-羟基-4-甲氧基苯甲醛与2-氨基-6-甲基吡啶摩尔比为1∶1.6,反应时间为6 h,反应温度为75℃时,反应产率最高。采用元素分析、UV-Vis、IR、1H NMR、X-射线单晶衍射等方法进行结构表征。该化合物为单斜晶系,空间群P21/c,a=1.1886(3)nm,b=0.65948(16)nm,c=1.6897(4)nm,β=108.505(3)°,V=1.2560(5)nm3,Dc=1.281 g·cm-3,Z=4,F(000)=512,μ=0.087 mm-1,R1=0.0477,wR2=0.1342。通过π···π堆积和分子内氢键O2-H2···N1、C8-H8A···N2形成较稳定的晶体结构,并具有蓝色荧光。 相似文献
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A simple quantitative structure-activity relationship (QSAR) method of analysis used to predict biological activity for congeneric series of compounds is reported. This method is based on the application of bilinear or multilinear partial least squares regression to a data set, which is a binary matrix representing the substituents of a framework. It is appraised here to a series of (S)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methoxybenzamides, compounds with affinity towards the dopamine D2 receptor subtype and showed high predictive ability, even when compared to a refined three-dimensional (3D) approach. 相似文献
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The title compound(E)-2-(4-tert-butyl-5-(4-methoxybenzyl)thiazol-2-ylimino)me-thylphenol was synthesized by the reaction of 5-(4-methoxybenzyl)-4-tert-butylthiazol-2-amine with salicylaldehyde=and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to the monoclinic system=space group P21/c with a=5.9362(8)=b=11.5070(15)=c=29.460(4)=β=97.326(3)°=V=1995.9(5)3=Z=4=F(000)=808=C22H24N2O2S=Mr=380.49=Dc=1.266 g/cm3=S=1.031=μ=0.181 mm--1=the final R=0.0474 and wR=0.1441 for 4327 observed reflections(I > 2σ(I)).Intramolecular O-H…N hydrogen bond is observed in the crystal.The preliminary bioassay showed that the title compound exhibits 95% inhibition rate against Rhizoctonia solani at the test concentration of 500 mg/L. 相似文献
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Abdallah Harizi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(10):2377-2385
The phosphonomethylhydrazide 2a reacts with N-acylated imidates 3a–d to give the corresponding 5-aryl (or 5-benzyl)-2-[(1-diethoxyphosphonyl)methyl]-1,3,4-oxadiazoles 4a–d after the elimination of ethanamide 5. Compounds 2a–e are prepared by the action of triethyl phosphonoacetate 1 with hydrazine and its derivatives. The structures of 1,3,4-oxadiazoles 4a–d and hydrazides 2a–e have been unequivocally confirmed by means of IR, 1 H, 13 C, 31 P NMR and mass spectrometry. 相似文献
6.
三维全息原子场作用矢量用于HEPT类抗艾滋病药物的QSAR研究 总被引:5,自引:0,他引:5
采用本实验室新近提出的三维全息原子场作用矢量表征34个1-[(2-羟乙氧)甲基]-6-苯硫基胸腺嘧啶(HEPT)类抗艾滋病药物结构并与其活性建立定量构效关系模型. 采用逐步回归对变量进行筛选后, 运用多元线性回归(multiple linear regression, MLR)建模的复相关系数(R2cum)、交互校验的复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.928、Q2cum=0.883与SD=0.43, 均优于Hancsh报道的值(R2cum=0.911、Q2cum=0.863与SD=0.45). 模型具有良好的稳定性和预测能力, 表明三维全息原子场作用矢量能较好表征该类分子结构信息, 值得进一步推广应用. 相似文献
7.
The conformational composition of gaseous MTMNB and the molecular structures of the rotational forms have been studied by
electron diffraction at 130∘C aided by results from ab initio and density functional theory calculations. The conformational potential energy surface
has been investigated by using the B3LYP/6-31G(d,p) method. As a result, six minimum-energy conformers have been identified.
Geometries of all conformers were optimized using MP2/6-31G(d,p), B3LYP/6-31G(d,p), and B3LYP/cc-pVTZ methods. These calculations
resulted in accurate geometries, relative energies, and harmonic vibrational frequencies for all conformers. The B3LYP/cc-pVTZ
energies were then used to calculate the Boltzmann distribution of conformers. The best fit of the electron diffraction data
to calculated values was obtained for the six conformer model, in agreement with the theoretical predictions. Average parameter
values (ra in angstroms, angle α in degrees, and estimated total errors given in parentheses) weighted for the mixture of six conformers
are r(C–C) = 1.507(5), r(C–C)ring, av = 1.397(3), r(C–S)av = 1.814(4), r(C–N) = 1.495(4), r(N–O)av = 1.223(3), ∠(C–C–C)ring = 116.0–122.5, ∠ C6–C4–C7 = 118.2(4), ∠ C–C–S = 113.6(6), ∠ C–S–C = 98.5(12), ∠ N–C–C4 = 121.9(3), ∠(O–N–C)av = 116.8(3), ∠ O–N–O = 127.0(4). Torsional angles could not be refined. Theoretical B3LYP/cc-pVTZ torsional angles for the
rotation about C–N bond, φC−N, were found to be 30.5–36.5∘ for different conformers. As to internal rotation about C–C and C–S bonds, values of φC−C = 68–118∘ and φC−S = 66–71∘ were obtained for the three most stable conformers with gauche orientation with respect to these bonds.
Some conclusions of this work were presented in a short communication in Russ. J. Phys. Chem. 2005, 79, 1701. 相似文献
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The title compound,(Z)-methyl-3-methoxy-2-{2-[(4-(E-3-p-tolylacryloyl)phenoxy)-methyl]phenyl}acrylate,was synthesized and determined by X-ray single-crystal diffraction. The crystal belongs to the triclinic system,space group P1 with a = 8.0157(8),b = 12.5748(13),c = 13.3768(14) ,α = 64.770(2),β = 75.720 (2),γ = 89.784(2)°,μ = 0.085 mm-1,Mr = 442.49,V = 1174.1(2) 3,Z = 2,Dc = 1.252 g/cm3,F(000) = 468,T = 294(2) K,R = 0.0603 and wR = 0.1498 for 2644 observed reflections with I 2σ(I). X-ray diffraction analysis reveals that the single crystal contains strong non-classical hydrogen bonds. The preliminary bioassay showed that the title compound exhibits inhibitory activity against the Pseudoperoniospora cubensis and Rhizoctonia solani at the test concentration of 200 mg/L. 相似文献
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Bis{2-[(2,4-dichloro-phenylimino)-methyl]-4,6-diiodo-phenol}-copper(II) (1) has been synthesized and its structure determined by X-ray diffraction. It crystallizes in the monoclinic system, space group P2 1 /n with a=14.7558(17), b=20.770(2), c=20.3260(19) , β=90.6110(10)°, V=6229.2(11) 3 and Z=8. The Cu atom is surrounded by two O atoms and two N atoms from two 2-[(2,4-dichloro-phenylimino)-methyl]-4,6-diiodo-phenol molecules to form a tetrahedral coordination environment. The complex is linked into a column by weak intermolecular interactions. 相似文献
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M. S. Novikov A. A. Ozerov Yu. A. Orlova R. W. Buckheit 《Chemistry of Heterocyclic Compounds》2005,41(5):625-629
The synthesis of novel 1-{[2-(phenoxy)ethoxy]methyl}uracil derivatives with different substituents in positions and 6 of the pyrimidine ring has been carried out. It has been shown that the alkylation of trimethylsilyl derivatives of uracil with 2-(4-chlorophenoxy)- and 2-(4-methylphenoxy)ethoxymethyl chloride under Hilbert-Johnson reaction conditions gives N(1)-substitution products. It was found that the 1-{ [2-(phenoxy)ethoxy]methyl}uracil derivatives show viral inhibition properties relative to human immunodeficiency type 1 virus in vitro. The most active compounds are 5-bromo-6-methyluracil derivatives which suppress viral reproduction by 50% at 7.2 and 7.8 micromolar concentrations.__________Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 726–731, May, 2005. 相似文献
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1 INTRODUCTION Phthalimide and its derivatives are synthetic mate- rials, which are widely used as important chemical intermediates of biosensors[1] and many drugs such as Citalopran[2], luminal[3], Beta-Lactam[4] and the No. three generation quinolones[5], and they have been identified as active groups of some drugs and chemical luminescence reagents[6, 7]. Tert-butyl 4- [(E)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1- butenyl] benzoate is an intermediate of a new type of insulin sen… 相似文献
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LIU Ya LU Bo-wei LU Jun-rui XIN Chun-wei LI Jian-fa MU Jiang-bei BAO Xiu-rong 《高等学校化学研究》2013,29(3):449-453
A series of novel N-[(1-aryl-3-phenyl-pyrazol-4-yl)methylene]-2-(halo-o-hydroxyphenyl)hydrazide derivatives was synthesized and the antibacterial activity of each of them was evaluated. The supposed reaction mechanism of acquiring compounds 3a—3d is that catalytic activity is enhanced by the electron-donating groups of the first phenyl ring while decreased by electron-withdrawing groups of that ring. The result of preliminary bioassay shows that the lowest minimal inhibitory concentration(MIC) of the title compounds against Escherichia coli is 2 μg/mL. MIC values against Monilia albican and Staphlococcus aureus are as low as 4 μg/mL. They will be a series of potential antibacterial compounds against fungi and gram-negative bacteria. 相似文献
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1-(2-氰乙基)-2-氧代环戊基甲酸甲酯的选择性水解脱羧 总被引:1,自引:0,他引:1
对1-(2-氰乙基)-2-氧代环戊基甲酸甲酯(4)的选择性水解脱羧反应进行了系统研究. 发现上述化合物在碱的催化作用下主要生成开环副产物2-(2-氰乙基)己二酸二甲酯及2-(2-氰乙基)己二酸; 由于氰基在酸性介质中也可发生水解, 因此对1-(2-氰乙基)-2-氧代环戊基甲酸甲酯在酸性情况下水解脱羧的反应条件进行了探索, 发现在4 mol8226;L-1盐酸介质中, 50 ℃下反应24 h, 以84.0%的收率得到目标产物3-(2-氧代环戊基)-丙腈. 相似文献
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Elena V. Koroleva Aleksey P. KadutskiiAlexander V. Farina Janna V. IgnatovichAnastasiya L. Ermolinskaya Klaudiya N. GusakElena N. Kalinichenko 《Tetrahedron letters》2012,53(38):5056-5058
A simple and efficient in situ synthesis of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid through direct reductive alkylation of 1-methylpiperazine in the presence of triacetoxy sodium borohydride in 95-99% yields is elaborated. The process is easy to scale-up for the large-scale synthesis of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid as the key synthetic intermediate of imatinib. This method was used for the synthesis of benzyl derivatives of heterocyclic amines in 87-90% yields. 相似文献
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The crystal structure of the title compound (C19H15F3N2O2, Mr= 360.33) was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P(1), with a = 6.5604(7), b = 13.9614(16), c = 18.1790(18) (A), α = 102.749(7),β = 97.542(6), γ = 94.355(4)°, V= 1600.5(3) (A)3, Z = 4, Dc = 1.495 g/cm3, λ(MoKα) = 0.71070, F(000) = 744, μ(MoKα) = 0.122mm-1, R = 0.0434 and wR = 0.1051. A total of 7590 unique reflections were collected, of which 5429 with |F|2 ≥ 2σ|F|2 were observed. The two cyclohexene rings in the molecule adopt boat-boat conformations with the deviations of ring atoms C(9) and C10 from the C(5)/C(6)/C(7)/C(8) plane (Ⅰ) by 1.1204 (0.0023) and 1.1132 (0.0023) (A), respectively, whereas from the C(2)/C(3)/C(5)/C(8)plane (Ⅱ) by 1.1627 (0.0022) and 1.1818 (0.0021) (A), respectively. In the cyclopropane and lactam rings, atoms C(11) and N(1) point towards the double bond of C(9)-C(10) and the dihedral angle between the ring plane (Ⅲ) containing C(1), C(2), C(3) and C(4) and plane (Ⅳ) consisting of C(6),C(7) and C(11) is 55.76 (0.07)°. The dihedral angles between planes Ⅳ and Ⅰ and Ⅱ and Ⅲ are 63.58 (0.07)° and 58.10 (0.06)°, respectively. The dihedral angle between the benzene ring C(13)~C(18) and plane Ⅳ is 42.41 (0.06)°. 相似文献
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1 INTRODUCTION The sulfonylurea herbicides are characterized by broad-spectrum weed control at very low use rates (c.2~75g ai ha-1), good crop selectivity and very low acute and chronic animal toxicity (acute oral LD50 to rat >4000 mg/kg)[1]. They are e… 相似文献
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V. A. Kovtunenko T. T. Kucherenko R. I. Zubatyuk O. V. Shishkin D. A. Yushchenko 《Chemistry of Heterocyclic Compounds》2007,43(10):1301-1306
A method has been developed for the reaction of 2-cyanomethylbenzoic acid with N-methylanthranilic acid to give 2-[(1-methyl-4-oxo-1,4-dihydro-2-quinazolin-2-yl)methyl]benzoic
acid, its esters were synthesized. The spectroscopic chracteristics of the isomeric compounds have been studied and compared
in solution and in the solid state.
__________
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, pp. 1532–1538, October, 2007. 相似文献
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Abdallah Harizi Noureddine Saïd Zine Mighri Hédi Zantour 《Phosphorus, sulfur, and silicon and the related elements》2013,188(11):2623-2632
A variety of 5-aryl-3-[(1-dialcoxyphosphonyl)methyl]-1,2,4-triazoles 3 has been synthesized efficiently by treatment of trialkylphosphites with 5-aryl-3-chlorométhyl-1,2,4-triazoles 2 . Compound 2 has been prepared by action of N-chloroacylimidates 1 with hydrazines. The structure of triazoles 2 and 3 have been unequivocally confirmed by means of IR, 1 H, 13 C, 31 P NMR spectroscopy and mass spectra. 相似文献
20.
Ketalization of benzophenones with epichlorohydrin or 3-chloropropane-1,2-diol gave 2,2-diaryl-4-chloromethyl-1,3-dioxolanes,
which were used to alkylate sodium salts of imid-azole or 1,2,4-triazole. The resulting 1-[(2,2-diaryl-1,3-dioxolan-4-yl)methyl]-1H-azoles exhibit high fungicidal activities.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 940–944, May, 2007. 相似文献