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Synthesis,Crystal Structure and Biological Activity of 2-(1-(3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carbonyl)piperidin-4-yl)-N-isopropyl-1,3-thiazole-4-carboxamide

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Chinese Journal of structural chemistry 2015年第5期34卷 659-666页

作者： li Feng-Yun ZHU Yu-Jiea FAN Zhi-Jin XU jing-Hua GUO Xiao-Feng ZONG Guang-Ning SONG Hai-Bin CHEN Lai SONG Yin-Qi QIAN Xiao-lin MA liu-Yong WANG Jia-Ran state key laboratory of Elemento-Organic chemistry Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)Nankai University

The title compound 2-（1-（3-bromo-1-（3-chloropyridin-2-yl）-1H-pyrazole-5-carbonyl）piperidin-4-yl）-N-isopropylthiazole-4-carboxamide（C21H22Br Cl N6O2 S,Mr = 536.04） has been synthesized,and its structure was characterized by IR spectra,1H-NMR,13C-NMR,EA,and single-crystal X-ray *** crystal of the title compound belongs to monoclinic system,space group P/c with a = 15.146（3）,b = 11.573（2）,c = 26.937（5） A,β = 103.64（3）°,V = 1839.0（6） A^3,Z = 4,Dc = 1.557 g/cm^3,μ（Mo Ka） = 0.71073 mm^-1,F（000） = 2192,R = 0.0601 and w R = *** exist one intramolecular hydrogen bond at N–H···N and four intermolecular weak interactions at O（2）···H（1）,Cl（1）···H（12）,O（1）···Cl（1） and S（1）···O（2）.Bioassay results indicated that the title compound had good fungicidal and antiviral activities against tobacco mosaic virus.

关键词： pyrazole thiazole crystal structure biological activity

The Selective Reaction Mechanism of Halogenase SyrB2:A QM/MM Study

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The Selective Reaction Mechanism of Halogenase SyrB2:A QM/MM...

中国化学会第十二届全国量子化学会议

作者： jing Huang Chunsen li Wei Wu Sason Shaik The state key laboratory of Physical chemistry of Solid Surfaces Fujian Provincial Key Laboratory of Theoretical and Computational Chemistryand College of Chemistry and Chemical EngineeringXiamen University state key laboratory of structural chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of Sciences Institute of chemistry and the lise Meitner-Minerva Center for Computational Quantum chemistry The Hebrew University of Jerusalem

The catalytic cycle ofα-ketoglutarate（α-KG）dependent non-heme Fe（Ⅱ）halogenase Syr B2 was studied by hybrid QM/MM *** results show that with the native substrate（L-Thr）,only the quintet spin state contributes to O2 activation and substrate halogenation due to the exchange-enhanced reactivity（EER）in non-heme *** hydroxylation/halogenation selectivity is identified in this work by considering the external protein *** hydrogen bonding effects by the polar amino acids around the active site and substrate play the dominant role in stabilizing the transition state of the halogenation relative to *** such,Syr B2exhibits exclusively the halogenation selectivity.

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Adjusting Na doping via wet-chemical synthesis to enhance thermoelectric properties of polycrystalline SnS

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Science China Materials 2019年第7期62卷 1005-1012页

作者： Huaichao Tang Jin-Feng Dong Fu-Hua Sun Pengpeng Shang jing-Feng li state key laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing 100084 China College of chemistry and Materials Science Shandong Agricultural University Taian 271018 China

Tin sulfide (SnS) has analogous structural features to tin selenide (SnSe), but contains more abundant resources as compared with SnSe. SnS has elicited attention as a potential eco-friendly therm oelectric (TE) material. However, the intrinsic carrier concentration of SnS is very low, thereby hindering the performance improvement of the material. This study proposes that the TE properties of polycrystalline Nadoped SnS (synthesized through an improved chemical coprecipitation) can be significantly enhanced. The maximum power factor (PF) of 362 μW m^-1K^-2 at 873 K was achieved, presenting a state-of-the-art value for the polycrystalline SnS. Considering the merits of the improved electrical properties and lower thermal conductivity of SnS, the highest ZT was up to 0.52 at 873 K even without intentional chemical doping. This study offers an effective approach for improving the PF to achieve high ZT in SnS. Hence, we expect that this new perspective can be extended to other dopants and broaden the scope of synthesis technology.

关键词： SnS rapid preparation Na doping therm oelectric

Diradicals or Zwitterions: The Chemical states of m-Benzoquinone and structural Variation after Storage of li Ions

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CCS chemistry 2022年第8期4卷 2768-2781页

作者： Chenyang Zhang Yong Zhang Kun Fan Qian Zou Yuan Chen Yanchao Wu Songsong Bao limin zheng jing Ma Chengliang Wang School of Optical and Electronic Information Wuhan National Laboratory for Optoelectronics(WNLO)Optics Valley LaboratoryHuazhong University of Science and TechnologyWuhan 430074Hubei School of chemistry and Chemical Engineering Nanjing UniversityNanjing 210093Jiangsu

m-Benzoquinones are often regarded as unstable materials in the form of ***,an air-stable small molecular m-benzoquinone[4,6-diamino-1,3-benzoquinone(4,6DA1,3BQ)]without bulky groups or large conjugated systems is reported,and its chemical structure and state are profoundly elucidated by a series of substantial investigations that indicate their presence as zwitterions rather than as diradicals.

关键词： organic lithium-ion batteries intermolecular interactions zwitterions radicals hydrogen bonding

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力学功能蛋白生物合成及材料应用

高分子学报 2020年第7期51卷 698-709,I0003页

作者：刘凯李敬敬马俊柳柏梅马超清华大学化学系北京100084 中国科学院长春应用化学研究所稀土资源利用国家重点实验室长春130022

源自蛛丝、蚕丝、贻贝胶的生物力学结构蛋白及其材料在高技术领域具有重要的应用前景.目前人工合成生物力学蛋白面临着蛋白种类和序列较单一、化学作用机制不清楚、结构优化复杂、性能不稳定、量产困难等诸多问题.因此实现力学功能蛋白... 详细信息

源自蛛丝、蚕丝、贻贝胶的生物力学结构蛋白及其材料在高技术领域具有重要的应用前景.目前人工合成生物力学蛋白面临着蛋白种类和序列较单一、化学作用机制不清楚、结构优化复杂、性能不稳定、量产困难等诸多问题.因此实现力学功能蛋白的分子理性设计、精准高效合成和性能调控是该领域面临的挑战.目前合成生物学技术的发展为力学结构蛋白的优化设计、合成以及材料性能提高提供了新的思路和策略.本专论将集中探讨合成结构性蛋白研究近况、进展和技术突破.重点展开对基于蛛丝序列和非蛛丝序列的人工蛋白的设计与合成的讨论,并突出它们在构建高强纤维和高强粘合剂材料方面的应用.最后并对合成蛋白及力学应用领域的发展进行评述和展望.

关键词：结构蛋白合成生物学力学性能纤维黏合剂

Active sites and reaction mechanism identification in CO oxidation by AuxTiyOzˉ cluster anion

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Active sites and reaction mechanism identification in CO oxi...

第十三届全国化学动力学会议

作者： Xiao-Na li Zhen Yuan jing-Heng Meng Sheng-Gui He Beijing National laboratory for Molecular Sciences state key laboratory for structural chemistry of Unstable and Stable Species Institute of chemistry Chinese Academy of Sciences Graduate School of Chinese Academy of Sciences

＜正＞Highly dispersed gold exhibits extraordinary catalytic activity including low-temperature oxidation of CO, which motivates extensive research activity since the breakthrough made by Haruta et. al. [1] . However,... 详细信息

关键词： Au-Ti oxide clusters mass spectrometry theoretical calculations CO oxidation

Inorganic–organic hybrid photochromic materials

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Inorganic–organic hybrid photochromic materials

第七届全国物理无机化学学术会议

作者： Ming-Sheng Wang Gang-Xu Zhang-jing Zhang Feng Luo Pei-Xing li li-Zhen Cai Guo-Cong Guo state key laboratory of structural chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of Sciences

＜正＞One of the interests of current science and technology is in the development of photochromic materials,for their real or potential applications in civil use,military,aerospace,and other ***,the former features the ability of being chemical modified,rich colors,and fast response time to light;however,most of them are not high-temperature and fatigue *** photochromic materials have

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Inorganic–organic hybrid photochromic materials

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Inorganic–organic hybrid photochromic materials

2018年中西部地区无机化学化工学术研讨会

One of the interests of current science and technology is in the development of photochromic materials, for their real or potential applications in civil use, military, aerospace, and other areas. Generally, the former features the ability of being chemical modified, rich colors, and fast response time to light;however, most of them are not high-temperature and fatigue resistant. Inorganic photochromic materials have considerable thermal stability and good fatigue resistance, but they usually have limited variety and fade slowly. It has been difficult to develop new types of organic or inorganic photochromic materials. One of the important issues in the photochromic field is to seek new photochromic materials through the inorganic-organic hybridation strategy. Our group had made a series of research achievements on inorganic-organic hybrid photochromic materials, such as photochromic metal-halide hybrids and metal-organic complexes. We first determined the crystal structures of these materials before and after irradiation, revealed the relationship between photochromic phenomenon and structural change through diverse physical determinations and theoretical calculations, and probed the mechanism of photochromism.[1-9]

关键词： photochromism inorganic-organic hybrids crystal structure

离线二维色谱结合糖苷外切酶酶解用于IgG与人血清糖蛋白中N-糖链的结构表征

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分析测试学报 2020年第2期39卷 198-204页

作者：李凤张含智康经武西安文理学院化学工程学院陕西西安710065 上海市食品药品检验所上海201203 中国科学院上海有机化学研究所生命有机化学国家重点实验室上海200032

基于离线二维色谱和糖苷外切酶分析,建立了一种有效、可靠的糖蛋白N-糖链的结构鉴定方法。首先采用弱阴离子交换色谱实现不同唾液酸程度糖链的制备,随后将激光诱导毛细管电泳(CE-liF)与糖苷外切酶相结合进行糖链结构鉴定。将分离制备后... 详细信息

基于离线二维色谱和糖苷外切酶分析,建立了一种有效、可靠的糖蛋白N-糖链的结构鉴定方法。首先采用弱阴离子交换色谱实现不同唾液酸程度糖链的制备,随后将激光诱导毛细管电泳(CE-liF)与糖苷外切酶相结合进行糖链结构鉴定。将分离制备后的糖链荧光标记后,进行自上而下的消化(top-down digestion)以及自下而上的结构归属(bottom-up identification),共检测到IgG中的18种糖型。将上述策略进一步应用于人血清中N-糖链的分析,发现不同唾液酸化程度糖链的相对量为S1:S2:S3:S4=4.7:20.9:6:1。结果表明,人血清中高丰度的中性糖链与IgG的中性糖链结构非常相似,而血清中含量最丰富的是二唾液化两天线的N-糖型FA2G2S2。该方法在糖蛋白N-糖链的结构表征中具有一定的应用潜力。

关键词：离线二维色谱毛细管电泳免疫球蛋白G N-糖链人血清