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991.
Quoc Cuong Ton Ernst Egert 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(1):75-79
The antibiotic trimethoprim [5‐(3,4,5‐trimethoxybenzyl)pyrimidine‐2,4‐diamine] was cocrystallized with glutarimide (piperidine‐2,6‐dione) and its 3,3‐dimethyl derivative (4,4‐dimethylpiperidine‐2,6‐dione). The cocrystals, viz. trimethoprim–glutarimide (1/1), C14H18N4O3·C5H7NO2, (I), and trimethoprim–3,3‐dimethylglutarimide (1/1), C14H18N4O3·C7H11NO2, (II), are held together by three neighbouring hydrogen bonds (one central N—H...N and two N—H...O) between the pyrimidine ring of trimethoprim and the imide group of glutarimide, with an ADA/DAD pattern (A = acceptor and D = donor). These heterodimers resemble two known cocrystals of trimethoprim with barbituric acid and its 5,5‐diethyl derivative. Trimethoprim shows a conformation in which the planes of the pyrimidine and benzene rings are approximately perpendicular to one another. In its glutarimide coformer, five of the six ring atoms lie in a common plane; the C atom opposite the N atom deviates by about 0.6 Å. The crystal packing of each of the two cocrystals is characterized by an extended network of hydrogen bonds and contains centrosymmetrically related trimethoprim homodimers formed by a pair of N—H...N hydrogen bonds. This structural motif occurs in five of the nine published crystal structures in which neutral trimethoprim is present. 相似文献
992.
Three‐dimensional structure of cyclic antibiotic teicoplanin aglycone using NMR distance and dihedral angle restraints in a DMSO solvation model 下载免费PDF全文
Nina C. Gonnella Nelu Grinberg Mark Mcloughlin Om Choudhary Keith Fandrick Shengli Ma 《Magnetic resonance in chemistry : MRC》2015,53(10):829-835
The three‐dimensional solution conformation of teicoplanin aglycone was determined using NMR spectroscopy. A combination of NOE and dihedral angle restraints in a DMSO solvation model was used to calculate an ensemble of structures having a root mean square deviation of 0.17 Å. The structures were generated using systematic searches of conformational space for optimal satisfaction of distance and dihedral angle restraints. Comparison of the NMR‐derived structure of teicoplanin aglycone with the X‐ray structure of a teicoplanin aglycone analog revealed a common backbone conformation with deviation of two aromatic side chain substituents. Experimentally determined backbone 13C chemical shifts showed good agreement with those computed at the density functional level of theory, providing a cross validation of the backbone conformation. The flexible portion of the molecule was consistent with the region that changes conformation to accommodate protein binding. The results showed that a hydrogen‐bonded DMSO molecule in combination with NMR‐derived restraints together enabled calculation of structures that satisfied experimental data. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
993.
Prof. Dr. Hiroyoshi Takamura Takayuki Fujiwara Yohei Kawakubo Prof. Dr. Isao Kadota Prof. Dr. Daisuke Uemura 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(6):1979-1983
Stereoselective and streamlined synthesis of the proposed C79–C104 fragment 2 of symbiodinolide ( 1 ), a polyol marine natural product with a molecular weight of 2860, was achieved. In the synthetic route, the proposed C79–C104 fragment 2 was synthesized by utilizing a Julia–Kocienski olefination and subsequent Sharpless asymmetric dihydroxylation as key transformations in a convergent manner. Detailed comparison of the 13C NMR chemical shifts between the natural product and the synthetic C79–C104 fragment 2 revealed that the stereostructure at the C91–C99 carbon chain moiety of symbiodinolide ( 1 ) should be reinvestigated. 相似文献
994.
To prepare cross‐linked silicone (silicone rubber) particles in an aqueous medium, we investigated two synthesis methods involving a miniemulsion system. The first method was based on cationic ring‐opening polymerization of cyclic siloxane, which is a common synthetic route for linear silicone oil and uses octamethylcyclotetrasiloxane (D4) as the monomer and dimeric D4 (bis‐D4) as the cross‐linker. Although this method produces silicone particles, the particles do not remain in the particulate state after drying because of low cross‐linking density. The polymerization mechanism of this method was also investigated, which proceeds under the ring‐opening reaction of D4 in monomer droplets and upon polycondensation of hydrolyzed D4, which occurs in the water phase (ie, outside the monomer droplets). This mechanism implied that introducing the cross‐linking structure into particles is difficult because of the low solubility of bis‐D4 in water. To overcome these difficulties, we demonstrated a second method of preparing silicone particles based on the thiol‐Michael addition reaction between thiol‐terminated silicone oil and triacrylate in miniemulsion systems. Transmission electron microscopy images indicated that the silicone particles obtained in the particulate state upon drying and the aggregates of these particles showed elasticity. 相似文献
995.
Laurent Decreusefond Hélène Halconruy 《Stochastic Processes and their Applications》2019,129(8):2611-2653
On any denumerable product of probability spaces, we construct a Malliavin gradient and then a divergence and a number operator. This yields a Dirichlet structure which can be shown to approach the usual structures for Poisson and Brownian processes. We obtain versions of almost all the classical functional inequalities in discrete settings which show that the Efron–Stein inequality can be interpreted as a Poincaré inequality or that the Hoeffding decomposition of -statistics can be interpreted as an avatar of the Clark representation formula. Thanks to our framework, we obtain a bound for the distance between the distribution of any functional of independent variables and the Gaussian and Gamma distributions. 相似文献
996.
能源互联网呈现物理信息深度融合的趋势,为电力系统管理研究定义了新的研究框架。作为一个先进的复杂系统,能源互联网信息物理系统(Energy Internet Cyber-Physical System,ECPS)在其发展过程中面临着一些新的挑战,其中一个就是耦合结构下的风险管理。本文结合复杂网络理论和风险传递理论,着重在拓扑层面分析了ECPS跨空间交互机理,并在此基础上定义了交互路径和交互系数;接着建立了ECPS跨空间风险传递模型,量化描述了风险的传递和演化过程,并进行了风险影响评估;最后,通过仿真实验分析了三种不同交互系数节点故障的风险传递过程和不同攻击模式下系统的崩溃过程。对仿真结果的讨论阐述了能源互联网风险跨空间传递的特点,为更深入地研究ECPS的风险管理提供了参考。 相似文献
997.
998.
Neng-Pin Lu 《The Journal of mathematical sociology》2019,43(3):164-178
Principal eigenvectors of adjacency matrices are often adopted as measures of centrality for a graph or digraph. However, previous principal-eigenvector-like measures for a digraph usually consider only the strongly connected component whose adjacency submatrix has the largest eigenvalue. In this paper, for each and every strongly connected component in a digraph, we add weights to diagonal elements of its member nodes in the adjacency matrix such that the modified matrix will have the new unique largest eigenvalue and corresponding principal eigenvectors. Consequently, we use the new principal eigenvectors of the modified matrices, based on different strongly connected components, not only to compose centrality measures but also to identify bowtie structures for a digraph. 相似文献
999.
Si-Yang Feng Tao Zheng Ai-Jing Sun Zuo-Xiang Wang 《Molecular Crystals and Liquid Crystals》2019,692(1):43-52
AbstractComplexes of [CdL2(NO3)2]·1.5H2O and [Ag2(μ-L)2(NO3)2] were synthesized by the reactions of 2-p-methylphenyl-5-(2-pyridyl)-1,3,4-thiadiazole (L) with Cd(NO3)2·4H2O and AgNO3, respectively. Their structures were determined by single crystal X-ray diffraction. The photophysical property and thermal stability were characterized by FT???IR, UV???Vis absorption, fluorescence, and thermogravimetric analysis (TGA). Both complexes belong to the triclinic system with space group p???1. The central metal of [CdL2(NO3)2]·1.5H2O has a distorted octahedral geometry [CdN4O2], while two central Ag(I) atoms of [Ag2(μ-L)2(NO3)2] exhibit distorted tetrahedral geometries [AgN3O]. 相似文献
1000.