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1.

Вид документа : Статья из журнала
Шифр издания : 54/T 44
Автор(ы) : Sevenard D. V., Kazakova O., Lork E., Duelcks T., Chizhov D. L., Roeschenthaler G.-V.
Заглавие : The structure of 4-phenyl-2,6-bis(trifluoroacetyl)cyclohexanone and its dilithium salt in the crystal state, solution and gas phase
Место публикации : Journal of Molecular Structure. - 2007. - Vol. 846, № 1-3. - С. 87-96
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: 4-Phenyl-2,6-bis(trifluoroacetyl)cyclohexanone and its dilithium salt were synthesized starting from the commercially available 4-phenylcyclohexanone. With X-ray structure analysis of these compounds, for the first time the solid state structure determination for a fluorinated 1,3,5-triketone and an alkaline salt of 1,3,5-triketone was achieved. The subsequent multinuclear NMR and MS investigations revealed that in solution and gas phase, analogously to the crystal, both compounds exist predominantly in a highly delocalized double U-enol(ate) form. The carbonyl O…O distances in the dilithium salt were established to be considerably longer than the distances between oxygens of the parent 1,3,5-triketone, bonded by strong (short) resonance assisted hydrogen bonds. Among the 1,3,5-tricarbonyl compounds with known crystal structure, the entitled 1,3,5-triketone shows comparatively weak delocalization over the conjugated bis-enolone backbone.
\\\\Expert2\\nbo\\Journal of Molecular Structure\\2007, v.846, p.87.pdf
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mozharovskaia P. N., Ivoilova A. V., Drokin R. A., Ivanova A. V., Kozitsina A. N., Rusinov V. L.
Заглавие : The electrochemical behavior’s character of a potential antiviral drug 3-nitro-4-hydroxy-7-methylthio-4H-[1,2,4]triazolo[5,1-c][1,2,4]triazinide monohydrate
Место публикации : Chimica Techno Acta. - 2022. - Vol. 9, № 4. - Ст.20229426
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): nitroheterocyclic compounds--antiviral activity--cyclic voltammetry
Аннотация: The results of this study of the electrochemical transformation of 3-R-4-hydroxy-1,4-dihydro-7-X-1,2,4-triazolo[5,1-c][1,2,4] obtained by voltammetry are presented. It was found that 3-R-4-hydroxy-1,4-dihydro-7-X-1,2,4-triazolo[5,1-c][1,2,4] derivatives are capable of electrochemical reduction in the potential range of -0.28 to -0.33 V (relative to Ag/AgCl) in Britton-Robinson buffer at pH = 2. The electrochemical behavior of the sodium salt of 3-nitro-4-hydroxy-7-methylthio-4H-[1,2,4]triazolo[5,1-c][1,2,4]triazinide monohydrate (compound 1), which in silico modeling predicted possible biological activity against various tick-borne encephalitis and Coxsackie B3 viruses. At the potentials of the first stage of electroreduction at pH = 2, the main transformation process is the three-electron reduction scheme of the nitro group of compound 1. It was established that compound 1 in an aprotic medium is reduced in ionic form, most likely in the form of an ion pair with the Na+ cation, and in an aqueous medium in the form of a protonated particle. Based on this, a scheme was proposed for the probable electrochemical transformation of the studied compound.
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3.

Вид документа : Статья из журнала
Шифр издания : 54/S 98
Автор(ы) : Golovina O. V., Bakharev V. V., Golovin E. V., Parfenov V. E., Slepukhin P. A.
Заглавие : Synthesis and structure elucidation of novel 5-dinitromethyl-7-alkylamino-1,2,4-triazolo[4,3-a]-1,3,5-triazines
Место публикации : Tetrahedron Letters. - 2013. - Vol.54, №29. - С. 3858-3861
Примечания : Bibliogr. : p. 3861 (21 ref.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): structure elucidation --synthesis--1,3,5-triazines
Аннотация: Synthesis of the novel potassium salts of 5-dinitromethyl-7-alkylamino-1,2,4-triazolo[4,3-a]-1,3,5-triazines 9a–c was performed by heating (in DMSO) 2-alkylamino-4-ethoxymethylidenehydrazino-6-dinitromethyl-1,3,5-triazines 8a–c, obtained by treating of the corresponding 2-alkylamino-4-hydrazino-6-dinitromethyl-1,3,5-triazines 5a–c with orthoformic ester. 2-Alkylamino-4-hydrazino-6-dinitromethyl-1,3,5-triazines were obtained by a sequential substitution of the methoxy groups of the potassium salt of 2,4-dimethoxy-6-dinitromethyl-1,3,5-triazine with an alkylamine (dimethylamine, morpholine, pyrrolidine) and hydrazine
\\\\expert2\\NBO\\Tetrahedron Letters\\2013, v. 54, p. 3858.pdf
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4.

Вид документа : Статья из журнала
Шифр издания : 54/S 53
Автор(ы) : Shcherbakov K. V., Burgart Ya. V., Saloutin V. I.
Заглавие : Reactions of 5,6,7,8-tetrafluoro-4-hydroxycoumarin derivatives with benzylamine and aniline [Electronic resource]
Место публикации : Russian Chemical Bulletin (Translation of Izvestiya Akademii Nauk, Seriya Khimicheskaya). - 2006. - Vol. 55, № 7. - С. 1215-1219
Систем. требования: http://www.springerlink.com/content/t5754161175p6lw1/fulltext.pdf
Примечания : 24.10.2011
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: 5,6,7,8-Tetrafluoro-4-hydroxycoumarin reacted with benzylamine under mild conditions to give a stable salt, while its refluxing with aniline or benzylamine in xylene afforded 5,6,7,8-tetrafluoro-4-phenyl(benzyl)aminocoumarins. Reactions of 3-acetyl(acetimidoyl)-5,6,7,8-tetrafluoro-4-hydroxycoumarins with benzylamine followed different pathways, depending on the solvent. Condensation at the acyl substituent can be accompanied by replacement of the F atom in position 7. 3-Acetylcoumarin formed a salt, while 3-acetimidoylcoumarin yielded a 7-monosubstituted product. 3-Acetyl(acetimidoyl)-5,6,7,8-tetrafluoro-4-hydroxycoumarins reacted with aniline to give only 5,6,7,8-tetrafluoro-4-hydroxy-3-(N-phenylacetimidoyl)coumarin
\\\\Expert2\\nbo\\Russian Chemical Bulletin\\2006, 55 (7), 1215-1219.pdf
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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Borodina O., Makarov G., Masunov A. E., Bartashevich E., Ovchinnikova I. G., Titova Y. A., Fedorova O., Yeltsov O.
Заглавие : Pseudocyclic form of 4-hydroxypyrrolidine-2-carboxanilide podands with trioxyethylene chain: modeling, conformational search, and nmr analysis
Место публикации : The journal of physical chemistrY A (Dynamics, kinetics, environmental chemistry, spectroscopy, structure, theory). - 2021. - Vol. 125, № 28. - С. 6029-6041
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: The 4-hydroxypyrrolidine-2-carboxanilide podand salt demonstrates catalytic activity in asymmetric Biginelli reaction. The systematic search for prevalent conformational state of the cation was carried out by computer simulations in combination with one- and two-dimensional NMR experiments. For that purpose, we proposed a novel algorithm for the generation and selection of conformers based on molecular dynamics and clustering in the space of principal components. The search had found an important trend of the podand to form a pseudocyclic structure with a horseshoe-shaped conformation of the oligooxyethylene fragment. This conformation is stabilized by different types of intramolecular hydrogen bonds between the acidic and basic centers of the two 4-hydroxypyrrolidine-2-carboxanilide residuals (branches). The proposed approach had made it possible to identify the major structural factors, providing a correlation between the calculated and experimental chemical shifts of hydrogen atoms in the 1H NMR spectra of the protonated podand.
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6.

Вид документа : Статья из журнала
Шифр издания : 54/P 87
Автор(ы) : Voinkov E. K., Ulomskiy E. N., Rusinov V. L., Chupakhin O. N., Gorbunov E. B., Drokin R. A., Fedotov V. V.
Заглавие : Potassium salt of nitroacetonitrile in the synthesis of nitrogen heterocycles [Электронный ресурс]
Место публикации : Chemistry of Heterocyclic Compounds. - 2015. - Vol. 51, № 11/12. - С. 1057-1060
Систем. требования: http://link.springer.com/article/10.1007/s10593-016-1805-y
Примечания : Bibliogr. : p. 1059-1060 (24 ref.). - 03.02.2016
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
\\\\expert2\\nbo\\Chemistry of Heterocyclic Compounds\\2015, v.51, N 11-12, p. 1057-1060.pdf
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7.

Вид документа : Статья из журнала
Шифр издания : 54/P 41
Автор(ы) : Bratskaya S.YU., Privar Y. O., Korjakova O. V., Mechaev A., Pestov A. V.
Заглавие : Pentacyanoferrate(II) complexes with chitosan
Место публикации : Polymer Engineering and Science . - 2013. - С. Article in Press
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): sodium aminoprusside --polymer ligand (chitosan)--x-ray diffraction
Аннотация: New organic-inorganic materials based on products of interaction between sodium aminoprusside and polymer ligand (chitosan) have been synthesized. The composition of the obtained materials was characterized using the element analysis and X-ray diffraction; the Fourier transform infrared (FT-IR) spectroscopy and Thermogravimetric analysis data were used to propose the structure of the formed complexes. It was established that ion and ligand exchange were the main reactions at interaction of sodium aminoprusside with water-soluble chitosan salts. The comparative estimation of the sorption capacity with respect to cesium ions was performed for the synthesized complexes. It has been shown that the complex of chitosan with pentacyanoferrate(II) in the form of cobalt(II) salt has higher distribution coefficient with respect to Cs+ ions, as compared to cobalt aminoprusside. The maximum sorption capacity value for Cs+ was evaluated from the sorption isotherm and found to be equal to 0.3 mmol/g
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8.

Вид документа : Статья из журнала
Шифр издания : 54/O-97
Автор(ы) : Lezina O. M., Rubtsova S.A., Belykh D.V., Slepukhin P. A., Kutchin A.V.
Заглавие : Oxidation of 1-methyl-1H-imidazole-2-thiol with chlorine dioxide
Место публикации : Russian Journal of Organic Chemistry (Translation of Zhurnal Organicheskoi Khimii). - 2013. - Vol.49, №1. - С. 112-118
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Ключевые слова (''Своб.индексиров.''): chlorine dioxide --oxidation conditions--imidazolium chloride
Аннотация: Oxidation of 1-methyl-1H-imidazole-2-thiol with chlorine dioxide was performed for the first time, and the results were shown to depend on the oxidation conditions. Optimal conditions were found for the preparation of 1-methylimidazole-2-sulfonic acid, 2,2′-disulfanediylbis(1-methylimidazole) hydrochlorite, and 1-methyl-3-sulfo-3H-imidazolium chloride. A new salt, 4-methylanilinium 1-methyl-1H-imidazole-2-sulfonate, was isolated
\\\\Expert2\\NBO\\Russian Journal of Organic Chemistry\\2013, 49, (1), 112-118.pdf
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9.

Вид документа : Статья из журнала
Шифр издания : 54/N 52
Автор(ы) : Tretyakov E. V., Utepova I. A., Varaksin M. V., Tolstikov S. E., Romanenko G. V., Bogomyakov A. S., Stass D. V., Ovcharenko V., Chupakhin O. N.
Заглавие : New approach to synthesis of nitronyl and imino nitroxides based on S(N)(H) methodology
Место публикации : ARKIVOC. - 2011. - Part 8. - С. 76-98: ил.
Примечания : Bibliogr. : p. 98 (36 ref.)
ББК : 54
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
Аннотация: It is shown that S(N)(H) approach opens new possibilities in the synthesis of polyfunctional nitronyl and imino nitroxides. It is found that the interaction of 4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl lithium salt Li1 with 3,6-diaryl-1,2,4-triazines leads to formation of the corresponding triazines bearing nitronyl nitroxide or imino nitroxide substituent at position 5 of the heterocycle. The reaction of Li1 with pyridazine-N-oxide gives rise to nitroxide with buten-3-ynyl substituent 5. Spin-labeled 5 could be readily transformed by the use of 1,3-dipolar and nucleophilic addition reactions, as well as oxidative coupling, that gives a large group of new paramagnets: 2-(1H-pyrazol-5-yl)vinyl-, 2-ethynylcyclopropyl-, 2-(3-(ethoxycarbonyl) isoxazol-5-yl)vinyl-, 1-(pyrrolidin-1-yl)but-3-ynyl-substituted nitronyl nitroxide and a diradical -2,2'-((1E,7E)-octa-1,7-dien-3,5-diyne-1,8-diyl)bis(4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl). The new nitroxides were characterized by X-ray single crystal data, ESR and static magnetic susceptibility measurements
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания : Г/I-69
Автор(ы) : Khasanov A. F., Kopchuk D. S., Kovalev I. S., Krinochkin A. P., Zyryanov G. V., Rusinov V. L., Chupakhin O. N.
Заглавие : Interaction of 3-and 6-unsubstituted 1,2,4-triazines with lithium salt of phenylacetylene
Место публикации : Современные синтетические методологии для создания лекарственных препаратов и функциональных материалов (MOSM2018): вторая международная научно-практическая конференция : материалы и доклады. - Екатеринбург, 2019. - С. 222
ББК : Г
Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ
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