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1.
The title compound, N-(2-(1H-indol-3-yl)ethyl)-2-nitroaniline(C16H15N3O2, Mr = 281.31), has been synthesized by the multicomponent reaction of milder Ullmann, and its structure was characterized by 1H NMR, 13 C NMR, IR, H RMS(ESI) and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group I2/c with a = 15.0212(10), b = 9.4911(6), c = 20.3075(13) A, β = 100.776(7)o, V = 2844.1(3)A3, Z = 8, Dc = 1.314 g/cm3, F(000) = 1184.0, μ = 0.089 mm-1, the final R = 0.0574 and w R = 0.1688 for 1701 observed reflections(I 2σ(I)). X-ray analysis indicates three major N(2)–H(2)···O(2), C(13)–H(13)···O(2), N(2)–H(2)···N(3) hydrogen bonds and π-π stacking interactions in the crystal structure. The preliminary biological test shows that the title compound has a good antitumor activity against A549 in vitro with the IC50 value of 35 μmol/L. 相似文献
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XU Liang-zhong ZHOU Kai HU Zhi-qiang BI Wen-zhao College of Chemistry Molecular Engineering Qingdao University of Science Technology Qingdao P. R. China 《高等学校化学研究》2006,22(6):765-767
IntroductionAs an important type of fungicide, compoundscontaining 1,2,4-triazole groups have attracted muchattention because they exhibit a certain fungicidal acti-vity againstPuccinia reconditeand also play a role inroot-growth regulation[1—3]. However… 相似文献
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《结构化学》2017,(7)
The title compound,(E)-1-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol(3a), was synthesized by the Aldol condensation reaction of 1-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone with 2-methoxybenzaldehyde and then reduced with NaBH_4, and its crystal structure was determined by single-crystal X-ray diffraction: monoclinic system, space group P21 with a = 6.2002(3), b = 12.8452(7), c = 13.2257(7) ?, Z = 2, V = 1031.23(9) ?~3, M_r = 407.46, Dc = 1.312 Mg/m~3, S = 1.054, μ = 0.091 mm-1, F(000) = 432, the final R = 0.0353 and w R = 0.0769 for 3161 observed reflections(I 2σ(I)). X-ray analysis displays that the title compound adopts an E configuration for the C(7)=C(8) double bond and S configuration for the chirality center with the specific rotation of –63.75°. Furthermore, the stability of the crystal was maintained through the intermolecular hydrogen bond O(1)–H···N(3). The antitumor assay exhibits that the title compound 3a(E configuration) has a good antitumor activity against the Hela cell line with the IC50 value of 36.9 μM, which is better than that of 3b(Z configuration). 相似文献
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以对甲氧基苯胺和固体三光气为起始原料,制得4-甲氧基苯异氰酸酯(1); 1与取代胺(2a~2i)反应合成了9个新型的1-取代-3-(4-甲氧基苯基)脲衍生物(3a~3i),其结构经1H NMR, 13C NMR和HR-MS表征。用黄瓜子叶扩张法和小麦芽鞘法研究了3a~3i的生物活性。结果表明:1-(4-甲氧基苯基)-3-[3-(三氟甲基)苯基]脲(3c)的生长素活性最好。在用药浓度为10 mg·L-1时,3c的生长素活性为29.8%,优于β-吲哚乙酸(29.3%)。 相似文献
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《结构化学》2015,(5)
A new cinnamide derivative,(E)-1-(4-(bis(4-methoxyphenyl)methyl)piperazin-1-yl)-3-(4-acetoxy-3-methoxyphenyl)prop-2-en-1-one(C31H34N2O6,Mr = 530.60),has been synthesized by the condensation of 1-(bis(4-methoxyphenyl)methyl)piperazine and(E)-3-(4-acetoxy-3-methoxyphenyl)acrylic acid.The compound was characterized by 1H NMR,13 C NMR,H RMS and single-crystal X-ray diffraction.The crystal belongs to the orthorhombic system,space group P212121 with a = 24.946(5),b = 7.6380(15),c = 14.555(3) ?,V = 2773.3(10) ?3,Z = 4,Dc = 1.271 g/cm3,F(000) = 1128,μ = 0.088 mm-1,Mo Kα radiation(λ = 0.71073 ?),the final R = 0.0641 and w R = 0.1170.A total of 3009 unique reflections were collected,of which 1760 with I 2σ(I) were observed.Intramolecular C(17)–H(17B)···O(3) and C(22)–H(22A)···O(3) interactions as well as intermolecular C(27)–H(27A)···O(3) hydrogen bonds help to stabilize the crystal structure.The title compound was evaluated for the anti-ischemic activity in vitro and in vivo.The bioassay results indicated that the title compound displayed efficient activities against glutamine-induced neurotoxicity in PC12 cells and significantly prolonged the survival time of mice subjected to acute cerebral ischemia. 相似文献
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XU Liang-zhong ZHU Chong-yi YU Chen-long LI Kai SI Guo-dong 《高等学校化学研究》2005,21(6):673-676
The title compound, 2-( 4-fluorophenyl ) -2-oxo-1-( 1H-1, 2,4-triazol-1-yl ) ethyl morpholine-4-carbodithioate, was synthesized and its structure was confirmed by means of IR, MS, 1 H NMR and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The preliminary biological test showed that the synthesized compound possesses some biological activities. 相似文献
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Nasakin O. E. Kazantseva M. I. Varkentin L. I. Gein V. L. 《Russian Journal of General Chemistry》2018,88(6):1270-1272
Russian Journal of General Chemistry - 1-[2-(1H-indol-3-yl)ethyl]-4-acetyl-3-hydroxy-5-phenyl-1H-pyrrole-2(5H)-ones were synthesized by the short heating of a mixture of tryptamine, aromatic... 相似文献
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The title compound N-(2-hydroxy-3-(4-(2-methoxyphenyl)piperazin-1-yl)propyl)-quinoxaline-2-methanamide(4, C23H27N5O3, Mr = 421.50) was synthesized via a four-step reaction and characterized by 1H NMR, 13 C NMR, ESIMS and single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a = 12.108(2), b = 12.639(3), c = 14.601(3) , β = 104.87(3)o, V = 2159.6(8) 3, Z = 4, Dc = 1.296 g/cm3, S = 1.023, μ = 0.088 mm-1, F(000) = 896, R = 0.0392 and w R = 0.0983 for 2836 observed reflections with I 2σ(I). The single-crystal X-ray structural analysis reveals that 4 is stabilized by intramolecular and intermolecular hydrogen bonds together with π-π interactions. The bioassay showed that 4 exhibited high selective activity for α1A/D vs. α1B-adrenoceptors subtype. 相似文献
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Synthesis, Crystal Structure and Bioactivities of 1-(4-Chlorophenyl)-3- [ 5-(pyrid-4-yl)- 1,3,4-thiadiazol-2-yl] urea 总被引:1,自引:0,他引:1
The title compound 1-(4-chlorophenyl)-3-[5-(pyrid-4-yl)-1,3,4-thiadiazol-2-yl]urea (C14H10ClN5OS, Mr = 331.79) has been synthesized by the reaction of 2-amino-5-(pyrid-4-yl)- 1,3,4-thiadiazole with 4-chlorobenzoyl azide, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic system, space group P with a = 5.8550(8), b = 7.5668(10), c = 16.416(2) , α = 78.364(2), β = 81.204(2), γ = 84.749(2)°, V = 702.58(16) 3, Z = 2, Dc = 1.568 g/cm3, μ = 0.429 mm-1, F(000) = 340, the final R = 0.0442 and wR = 0.1092 for 2001 observed reflections (I > 2σ(I)). X-ray diffraction analysis reveals that the title molecule is nearly planar. In the crystal structure, the molecules are linked by strong intermolecular N-H…N hydrogen bonds together with weak nonclassical intermolecular (C-H…Y, Y = N, O and Cl) hydrogen bonds and stacked through π-π interactions. The preliminary bioassay shows that the title compound exhibits good fungicidal activities against Rhizoctonia solani, Botrytis cinerea and Dothiorella gregaria. 相似文献
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HE Bi-Feng WEI Yong LI Xiao-Yan XIE Yong LUO Hua-Jun HUANG Nian-Yu DENG Wei-Qiao 《结构化学》2012,31(11):1608-1612
Compound 1 (5-hydroxy-6-methoxybenzofuran-3-yl)(4-methoxyphenyl)methanone, C17H14O5 , as a potential anti-breast cancer agent has been synthesized under microwave irradiation, which was further converted to (5,6-dihydroxybenzofuran-3-yl)(4-methoxyphenyl)methanone (2). The compounds were characterized by MS and NMR spectra. Meanwhile, the crystal of 1 was obtained and determined by X-ray single-crystal diffraction. Crystal data: monoclinic system, space group P21/n, a=8.908(6), b=10.505(7), c=15.452(11), β=105.043(9)°, V=1396.4(16)3 , Z=4, F(000)=624, Dc=1.419 g/cm3 , μ=0.105 mm1, R=0.0513 and wR=0.1246 for 14459 independent reflections (Rint=0.0647) and 2488 observed ones (I>2σ(I)). Intermolecular O-H···O and π-π stacking interactions contributed to the stability of the structure. 相似文献
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This review highlighted the methods used for the synthesis of different heterocyclic compounds derived from 3-(1H-indol-3-yl)-3-oxopropanenitrile. The reactivity and their synthetic importance were investigated. In this context, recent progress in the synthesis and use of 3-(1H-indol-3-yl)-3-oxopropanenitrile as precursors for heterocyclic compounds is reviewed. 相似文献
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N-[2-(4-甲基)嘧啶基]-N′-2-硝基苯磺酰脲的合成、晶体结构、生物活性及其与酵母AHAS的分子对接 总被引:3,自引:0,他引:3
合成了磺酰脲化合物N-[2-(4-甲基)嘧啶基]-N′-2-硝基苯磺酰脲, 用元素分析、红外、核磁共振氢谱对产物进行了表征, 培养并测定了其晶体结构. 晶体属三斜晶系, 空间群, 晶胞参数a=0.54159(1) nm, b=1.1533(3) nm, c=1.1857(4) nm, α=83.907(6)°, β=81.048(5)°, γ=77.637(4)°, V=0.7126(4) nm3, Dc=1.572 g/cm3, Z=2, F(000)=348, R=0.0659, wR=0.1217. 在晶体结构中, 杂环上的一个N原子与脲桥上邻近的N原子上的H构成分子内氢键. 测定了对酵母AHAS的离体抑制活性, 其抑制常数Ki为(2.48±0.35)×10-7 mol/L. 用分子对接方法, 将目标化合物晶体结构对接到靶酶酵母AHAS的活性位点, 发现对接完毕目标化合物的构象与复合物晶体中的磺酰脲分子构象接近, 并得到了合理的生物活性预测值. 该研究为进一步理解磺酰脲类的分子结构、药物活性并设计新的分子提供了帮助和指导. 相似文献
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1 INTRODUCTION 1,3,4-Thiadiazole derivatives represent an interes- ting class of compounds possessing broad spectrum biological activities[1~4]. Aroyl ureas are known to exhibit diverse biological effects, such as insecticidal, fungicidal, herbicidal and plant growth regulating activities[5~8]. Therefore, it is worthwhile to investi- gate the compounds incorporating both 1,3,4-thiadia- zole nucleus and aroyl urea group. In the previous paper[9], a series of aroyl ureas containing 1,3,4-t… 相似文献
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以2-氨基-5-取代-1,3,4-噻二唑为起始原料,设计合成16个含1,3,4-噻二唑取代基的中间体4a~4p,进而使其在POCl3及DMF作用下反应得到16个3-取代-1-(5-芳基-1,3,4-噻二唑-2-基)-1H-吡唑-4-甲醛化合物5a~5p,所合成的32个化合物均为新化合物。 采用溶液结晶法获得化合物5a晶体,通过X射线单晶衍射测得该晶体属于三斜晶系,P-1空间群。 借助 IR、1H NMR、元素分析等技术手段对合成的所有化合物结构进行了表征。 利用微量稀释法测试了化合物5a~5p的抑菌活性,结果表明,部分化合物对金黄色葡萄球菌具有抑制作用,在相同条件下化合物5h的抑菌活性最好,抑菌率达到65.30%。 相似文献
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《结构化学》2019,38(10)
The title compound N-(2-(2-hydroxy-2-phenylacetyl)phenyl)cinnamamide(C_(23)H_(19)NO_3, Mr = 357.39) has been synthesized with 2-iodoaniline and ethynylbenzene as starting materials, and its crystal structure was determined by ~1H NMR, ~(13)C NMR, H RMS and single-crystal X-ray diffraction for the first time. The crystal crystallizes in monoclinic system, space group P21/c with a = 8.2850(7), b = 25.934(2), c = 8.3032(6) ?, β = 95.314(7)°, V = 1776.4(3) ?3, Z = 4, T = 293(2) K, μ(Cu Kα) = 0.71 mm-1, Dc = 1.336 Mg/cm3, 3019 reflections measured(6.832≤2θ≤129.982°), 2996 unique(Rint = 0.0463, Rsigma = 0.0549) which were used in all calculations. The final R = 0.0880(I 2σ(I)) and wR = 0.2447(all data). The target compound has demonstrated weak or moderate anti-tumor activity against human leukemia k562 cell, human promyelocytic leukemia HL-60 cell, human gastric cancer line BGC-823, Hela cell and lung cancer A549 cell. 相似文献
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Russian Journal of Organic Chemistry - A preparative procedure was developed for the synthesis of 4-[5-(1-R-1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acids which... 相似文献
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MURTAZA MADNI SHAHID HAMEED MUHAMMAD NAEEM AHMED KHAWAJA ANSAR YASIN MUHAMMAD NAWAZ TAHIR 《结构化学》2015,34(7)
A new compound 3-(2-(3,5-diphenyl-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2Hchromen-2-one was synthesized by cyclocondensation of 3,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide with 3-(2-bromoacetyl)-2H-chromen-2-one in ethanol at reflux for 2hrs. The compound was characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. The newly synthesized compound(C27H19N3O2S) crystallizes in the triclinic system, space group P1 with a = 5.2476(6), b = 18.289(2), c = 23.115(3) , α = 93.546(7), β = 94.715(6), γ = 92.347(7)°, V = 2204.3(4)3, Z = 4, Mr = 449.51, crystal size = 0.38 mm × 0.22 mm × 0.16 mm,(I 2σ(I)) = 35317, 9736, 3785, Rint = 0.081,(Δρ)max = 0.19 and(Δρ)min = –0.24 e·-3. DNA interaction studies revealed that the target compound strongly interacts with DNA through an intercalation binding mode and the binding constant of the compound is 7.45 × 104 M-1. 相似文献