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Order-Disorder in Diaquobis(salicylato)copper(II) Revisited 水杨酸铜的有序-无序(II)再访
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-28 DOI: 10.5562/cca3362
M. Lutz, Dai, Louiseinfoeu-repo Kroon Batenburg
We re-investigated the crystal structure of diaquobis(salicylato)copper(II), CuSal, which is an OD material with disordered layer stacking. The diffraction pattern consists of sharp Bragg spots and diffuse streaks. From the Bragg reflections we determined the ordered part of the structure, which can either be described by an orthorhombic or a twinned monoclinic lattice. The main motif of the structure consists of one-dimensional coordination polymers that are connected by hydrogen bonds into two-dimensional layers. The layer stacking is disordered and from simulation
我们重新研究了双水杨酸铜(II), CuSal的晶体结构,这是一种无序层堆积的OD材料。衍射图样由尖锐的布拉格斑点和漫射条纹组成。从布拉格反射中,我们确定了结构的有序部分,它可以用正交晶格或孪生单斜晶格来描述。该结构的主要基序由一维配位聚合物组成,这些配位聚合物通过氢键连接成二维层。层的堆叠是无序的,并且来自于模拟
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引用次数: 1
Content of Bioactive Constituents and Antioxidant Potential of Galium L. Species Galium L.属植物的生物活性成分含量及抗氧化能力
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-05 DOI: 10.5562/CCA3379
Maja Friščić, Maja Štibrić Baglama, M. Milović, K. H. Pilepić, Ž. Maleš
Qualitative phytochemical analyses of eight species from the genus Galium (G. corrudifolium, G. cruciata, G. divaricatum, G. lucidum, G. mollugo, G. palustre, G. parisiense, and G. verum), followed by spectrophotometric evaluation of their total phenolic, flavonoid and iridoid content, as well as antiradical capacity, were conducted. G. cruciata contained the greatest amount of total phenolics (111.00 mg gallic acid equivalents g–1 dry extract), while G. verum had the greatest amount of flavonoids (23.11 mg quercetin equivalents g–1 dry extract) and iridoids (461.30 mg aucubin equivalents g–1 dry extract). The best antioxidant (antiradical) activity was shown by G. cruciata (IC50 (ABTS) = 30.30 µg mL–1; IC50 (DPPH) = 27.62 µg mL–1), followed by G. divaricatum, G. verum and G. palustre. The same species were rich in various bioactive constituents and would be appropriate for inclusion in further investigations considering their biomedical potential. This work is licensed under a Creative Commons Attribution 4.0 International License.
对Galium属的8种植物(牛车草、十字花菜、叉烧菜、灵芝、莫鲁戈菜、沼泽菜、巴黎菜和verum)进行了定性植物化学分析,然后用分光光度法评价了它们的总酚、类黄酮和环烯醚萜含量以及抗自由基能力。金合欢含有最多的总酚类物质(111.00 mg没食子酸当量G–1干提取物),而金合欢含有最大量的黄酮类物质(23.11 mg槲皮素当量G–2干提取物)和环烯醚萜类物质(461.30 mg桃红素当量G–3干提取物)。最佳的抗氧化(抗自由基)活性显示为G.cruciata(IC50(ABTS)=30.30µG mL–1;IC50(DPPH)=27.62µg mL–1),其次是番红花、番红花和沼泽红花。同一物种富含各种生物活性成分,考虑到其生物医学潜力,适合纳入进一步的研究。本作品获得知识共享署名4.0国际许可。
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引用次数: 6
Chalcone and Flavonol Copper(II) Complexes Containing Schiff Base Co-Ligand: Synthesis, Crystal Structures and Catecholase-like Activity 含席夫碱共配体的查尔酮和黄酮醇铜(II)配合物的合成、晶体结构和类儿茶酚酸酯活性
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/CCA3334
E. Kahrović, A. Zahirović, A. Višnjevac, Irnesa Osmanković, E. Turkušić, H. Kurtagić
Four new heteroleptic copper(II) complexes having chalcone or flavonol ligands and Schiff base (N-phenyl-5-chlorosalicylideneimine) as co-ligand were prepared, chemically and structurally characterized and investigated as functional biomimetic catecholase models. The complexes were prepared by the solution synthesis and crystal and molecular structures were determined by X-ray diffraction. Complexes were chemically characterized by elemental analysis, infrared and electronic absorption spectroscopy as well as by electrochemical measurements. Copper(II) chalcone complexes, with square-pyramidal CuO4N core, are binuclear, featuring phenolate oxygen from the Schiff base as a bridging atom, while copper(II) flavonol complexes are mononuclear, and reveal a square planar CuO3N coordination core. Catalytic activity of the complexes in 3, 5-di-tert-butylcatechol oxidation was confirmed by spectrophotometric and electrochemical measurements. Kinetic measurements revealed that the binuclear (chalcone-containing) complexes have enhanced catalytic activity as compared to the mononuclear Cu(II) flavonol complexes. Relatively high kcat values (300 – 750 h–1) confirmed their respectable biomimetic catecholase-like activity.
以查尔酮或黄酮醇为配体,席夫碱(N-苯基-5-氯亚水杨酰亚胺)为共配体,制备了四种新型的异感铜(II)配合物,并对其进行了化学和结构表征,作为功能性仿生儿茶酚酶模型进行了研究。通过溶液合成制备了配合物,并通过X射线衍射测定了配合物的晶体和分子结构。通过元素分析、红外和电子吸收光谱以及电化学测量对配合物进行了化学表征。铜(II)查尔酮配合物具有方形锥体CuO4N核,是双核的,以来自席夫碱的酚氧为桥接原子,而铜(Ⅱ)黄酮醇配合物是单核的,并显示出方形平面CuO3N配位核。通过分光光度法和电化学测定证实了配合物对3,5-二叔丁基邻苯二酚氧化的催化活性。动力学测量表明,与单核Cu(II)黄酮醇配合物相比,双核(含查尔酮)配合物具有增强的催化活性。相对较高的kcat值(300–750 h–1)证实了它们令人尊敬的类似儿茶酚酸酯的仿生活性。
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引用次数: 3
Crystal structure of S-adenosyl-L-homocysteine hydrolase from Cytophaga hutchinsonii in complex with adenosine 哈氏细胞噬菌s -腺苷- l-同型半胱氨酸水解酶与腺苷复合物的晶体结构
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.2210/PDB6GBN/PDB
J. Czyrko, M. Jaskólski, K. Brzezinski
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引用次数: 0
The Mechanism of Peptide Hydrolysis Catalysed by Dipeptidyl Peptidase III from Bacteroides thetaiotaomicron 拟杆菌二肽基肽酶III催化肽水解的机理
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/CCA3343
M. Tomin, A. Tomić, B. Kovačević, S. Tomić
Dipeptidyl peptidase III (DPP III) is a zinc- dependent peptidase that cleaves dipeptides off of N-termini of its substrates. Previous studies on human DPP III reveal a reaction mechanism similar to that of thermolysin. Since the active site is conserved within the DPP III family, it is not surprising that the mechanism determined for Bacteroides thetaiotaomicron DPP III (BtDPP III) closely resembles that of hDPP III. However, the hydrogen bond network within the model differs slightly from that in the human ortholog, which results in two proposed pathways. The calculated Gibbs activation energy of 90.1 kJ mol–1 is larger than the one calculated from kinetic data for the preferred substrate Arg2-2-naphthylamide at room temperature (69 kJ mol–1), suggesting the importance of treating the whole DPP III enzyme in the calculations.
二肽基肽酶III (DPP III)是一种锌依赖性肽酶,可将二肽从其底物的n端切割下来。前人对人DPP III的研究表明其反应机制与热溶素相似。由于活性位点在DPP III家族中保守,因此确定的Bacteroides thetaiotaomicron DPP III (BtDPP III)的机制与hDPP III非常相似也就不足为奇了。然而,模型中的氢键网络与人类同源物中的氢键网络略有不同,这导致了两种被提出的途径。计算得到的吉布斯活化能为90.1 kJ mol-1,大于优选底物arg2 -2-萘酰胺在室温下的活化能(69 kJ mol-1),表明在计算中处理整个DPP III酶的重要性。
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引用次数: 1
Non-canonical Structures in Promoter Modulate Gene Expression in Escherichia coli 启动子调控基因在大肠杆菌中表达的非规范结构
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/cca3349
Sabina Božič Abram, M. Marušič, M. Živkovič, J. Brčić, J. Plavec
Herein we show how sequences that can form different non-canonical structures affect gene expression levels when inserted in the core of σ70-dependent promoter, between the −35 and −10 elements recognized by RNA polymerase, in E. coli. We note that influence on level of GFP expression varies considerably depending on introduction of non-canonical structural elements in the antisense and sense strands as well as with their propensities to form G-triplex, G-hairpin, hairpin or G-quadruplex structures. Moreover, the extent of repression of expression does not relate to the in vitro thermal stability in a simple manner. Repression is most likely caused by steric interference rather than improper distance between the −35 and −10 elements. Although properties like thermal stability and topology can be somewhat different under in vivo and in vitro conditions, our results suggest that the extent of expression suppression cannot be dependent solely on thermal stabilities of Grich structures alone.
在此,我们展示了在大肠杆菌中,当插入σ70依赖性启动子的核心,即RNA聚合酶识别的−35和−10元件之间时,可以形成不同非规范结构的序列如何影响基因表达水平。我们注意到,对GFP表达水平的影响很大程度上取决于反义链和有义链中非经典结构元件的引入,以及它们形成G-三链、G-发夹、发夹或G-四链结构的倾向。此外,表达抑制的程度与体外热稳定性没有简单的关系。抑制很可能是由空间干扰引起的,而不是−35和−10元素之间的不适当距离。尽管在体内和体外条件下,热稳定性和拓扑结构等特性可能有所不同,但我们的结果表明,表达抑制的程度不能仅取决于Grich结构的热稳定性。
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引用次数: 1
Aggregation in Three Benzamide or Pyridylcarboxamide Hydrates: Formation of 1D Chains Comprising Water Molecules in a Chloro(pyridyl)benzamide Dihydrate 三种苯甲酰胺或吡啶甲酰胺水合物中的聚集:氯(吡啶基)苯甲酰胺二水合物中包含水分子的1D链的形成
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/CCA3347
P. Mocilac, J. Gallagher, C. Jelsch
Three benzamide hydrated derivatives as para-methyl-N-(3-pyridyl)benzamide monohydrate (I) or Mpm ∙ H2O; N-(3-fluorophenyl)-4pyridylcarboxamide monohydrate (II) or NpmF ∙ H2O and para-chloro-N-(3-pyridyl)benzamide dihydrate (III) or Clpm ∙ 2H2O are obtained from a series of crystallization experiments using a range of solvents to obtain polymorphs and solvates (hydrates). Most of the crystallization experiment attempts did not provide hydrates and yielded the starting parent crystalline materials. However, from the experiments, two benzamides, Mpm as a monohydrate and Clpm as a dihydrate were isolated and together with a carboxamide monohydrate as NpmF ∙ H2O are reported herein. The water molecules play a key role in crystal structure formation using classical hydrogen bonding via amide N–H∙∙∙OH2, O– H∙∙∙Npyridine and O–H∙∙∙O=C interactions. They compensate for the excess of strong hydrogen bonding acceptors over donors in the benzamide/pyridinecarboxamide molecules, by participating as O-H hydrogen bond donors twice and usually as an O acceptor once. In the Clpm dihydrate, both water molecules form hydrogen bonded chains along the a-axis direction. The lack of hydrate formation in the majority of related benzamides is presumably related to the relative hydrophobicity of these compounds.
三种苯酰胺水合衍生物对甲基- n -(3-吡啶基)苯酰胺一水合物(I)或Mpm∙H2O;N-(3-氟苯基)-4吡啶基甲酰胺一水合物(II)或NpmF∙H2O和对氯-N-(3-吡啶基)苯酰胺二水合物(III)或Clpm∙2H2O是通过一系列结晶实验得到的,使用一系列溶剂获得多晶型和溶剂化物(水合物)。大多数结晶实验都没有提供水合物,只能得到起始母晶材料。然而,从实验中分离出两种苯酰胺,一水合的Mpm和二水合的Clpm,并与一水合的carboxamide一起作为NpmF∙H2O。水分子通过酰胺N-H∙∙∙OH2、O - H∙∙Npyridine和O - H∙∙O=C相互作用,利用经典氢键在晶体结构形成中发挥关键作用。它们补偿了苯酰胺/吡啶甲酰胺分子中强氢键受体多于给体的情况,它们作为O- h氢键给体参与两次,通常作为O受体参与一次。在二水合物Clpm中,两个水分子沿着a轴方向形成氢键链。在大多数相关的苯酰胺中缺乏水合物的形成可能与这些化合物的相对疏水性有关。
{"title":"Aggregation in Three Benzamide or Pyridylcarboxamide Hydrates: Formation of 1D Chains Comprising Water Molecules in a Chloro(pyridyl)benzamide Dihydrate","authors":"P. Mocilac, J. Gallagher, C. Jelsch","doi":"10.5562/CCA3347","DOIUrl":"https://doi.org/10.5562/CCA3347","url":null,"abstract":"Three benzamide hydrated derivatives as para-methyl-N-(3-pyridyl)benzamide monohydrate (I) or Mpm ∙ H2O; N-(3-fluorophenyl)-4pyridylcarboxamide monohydrate (II) or NpmF ∙ H2O and para-chloro-N-(3-pyridyl)benzamide dihydrate (III) or Clpm ∙ 2H2O are obtained from a series of crystallization experiments using a range of solvents to obtain polymorphs and solvates (hydrates). Most of the crystallization experiment attempts did not provide hydrates and yielded the starting parent crystalline materials. However, from the experiments, two benzamides, Mpm as a monohydrate and Clpm as a dihydrate were isolated and together with a carboxamide monohydrate as NpmF ∙ H2O are reported herein. The water molecules play a key role in crystal structure formation using classical hydrogen bonding via amide N–H∙∙∙OH2, O– H∙∙∙Npyridine and O–H∙∙∙O=C interactions. They compensate for the excess of strong hydrogen bonding acceptors over donors in the benzamide/pyridinecarboxamide molecules, by participating as O-H hydrogen bond donors twice and usually as an O acceptor once. In the Clpm dihydrate, both water molecules form hydrogen bonded chains along the a-axis direction. The lack of hydrate formation in the majority of related benzamides is presumably related to the relative hydrophobicity of these compounds.","PeriodicalId":10822,"journal":{"name":"Croatica Chemica Acta","volume":"91 1","pages":"281-288"},"PeriodicalIF":0.3,"publicationDate":"2018-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.5562/CCA3347","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45613352","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
A Historical Perspective on Crystallography in Croatia and the Career of Biserka Kojić-Prodić from the Viewpoint of the CSD 从CSD的角度看克罗地亚晶体学和比塞卡的职业生涯Kojić-Prodić
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/CCA3342
P. Wood, Clare A Tovee, Andrew G. P. Maloney, S. Ward
There is a long history of chemical crystallography and use of the Cambridge Structural Database (CSD) in Croatia, which dates back to 1985 when the CSD first became accessible there thanks to the efforts of Biserka Kojić-Prodić as head of the National Affiliated Centre. On the occasion of Dr Kojić-Prodić’s 80th birthday we take the opportunity to look back at the history of crystallography in Croatia, and particularly in Biserka’s career, from the point of view of the CSD. Biserka has been a prolific author and contributor of crystal structures over the years sharing over 400 structures and collaborating with over 270 different co-authors on a wide range of different types of structure.
化学晶体学和使用剑桥结构数据库(CSD)在克罗地亚有着悠久的历史,这可以追溯到1985年,当时由于Biserka Kojić-Prodić作为国家附属中心负责人的努力,CSD第一次在克罗地亚开放。在Kojić-Prodić博士80岁生日之际,我们借此机会从CSD的角度回顾克罗地亚晶体学的历史,特别是Biserka的职业生涯。多年来,Biserka一直是晶体结构的多产作者和贡献者,分享了400多种结构,并与270多名不同的共同作者合作研究了各种不同类型的结构。
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引用次数: 0
The Role of Phosphate Binding in Purine Nucleoside Phosphorylase of Helicobacter pylori 磷酸结合在幽门螺杆菌嘌呤核苷磷酸化酶中的作用
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/CCA3335
Marta Bošnjaković, Ivana Leščić Ašler, Z. Štefanić
Purine nucleoside phosphorylase (PNP) is an essential enzyme in the purine salvage pathway of Helicobacter pylori. Since H. pylori lacks the ability to synthesize purine nucleosides de novo, inhibition of this enzyme could stop the growth of this bacterium. However, for the design of successful inhibitors the details of the mechanism of this enzyme should be fully understood. PNPs catalyze cleavage of the glycosidic bond of purine nucleosides, and phosphate is one of the substrates. It is thought that binding of phosphate induces the conformational change as a necessary initial step in the catalysis. This conformational change is manifested in closing of either one of the six active sites in the homohexameric PNPs. It is unclear whether the binding of phosphate is sufficient or just a necessary condition for the closing of the active site. In this paper we conducted an experiment to check this by soaking the crystals of the apo form of the enzyme in increasing concentrations of phosphate.
嘌呤核苷磷酸化酶(PNP)是幽门螺杆菌嘌呤挽救途径中的一种重要酶。由于幽门螺杆菌缺乏从头合成嘌呤核苷的能力,抑制这种酶可能会阻止这种细菌的生长。然而,对于成功的抑制剂的设计,应该充分了解这种酶的机制细节。PNPs催化嘌呤核苷糖苷键的断裂,磷酸盐是底物之一。认为磷酸盐的结合诱导构象变化是催化过程中必要的初始步骤。这种构象变化表现为同源六聚体PNP中六个活性位点中的任何一个的闭合。目前尚不清楚磷酸盐的结合是关闭活性位点的充分条件还是仅仅是必要条件。在本文中,我们进行了一项实验,通过将apo形式的酶的晶体浸泡在不断增加的磷酸盐浓度中来检验这一点。
{"title":"The Role of Phosphate Binding in Purine Nucleoside Phosphorylase of Helicobacter pylori","authors":"Marta Bošnjaković, Ivana Leščić Ašler, Z. Štefanić","doi":"10.5562/CCA3335","DOIUrl":"https://doi.org/10.5562/CCA3335","url":null,"abstract":"Purine nucleoside phosphorylase (PNP) is an essential enzyme in the purine salvage pathway of Helicobacter pylori. Since H. pylori lacks the ability to synthesize purine nucleosides de novo, inhibition of this enzyme could stop the growth of this bacterium. However, for the design of successful inhibitors the details of the mechanism of this enzyme should be fully understood. PNPs catalyze cleavage of the glycosidic bond of purine nucleosides, and phosphate is one of the substrates. It is thought that binding of phosphate induces the conformational change as a necessary initial step in the catalysis. This conformational change is manifested in closing of either one of the six active sites in the homohexameric PNPs. It is unclear whether the binding of phosphate is sufficient or just a necessary condition for the closing of the active site. In this paper we conducted an experiment to check this by soaking the crystals of the apo form of the enzyme in increasing concentrations of phosphate.","PeriodicalId":10822,"journal":{"name":"Croatica Chemica Acta","volume":"91 1","pages":"171-175"},"PeriodicalIF":0.3,"publicationDate":"2018-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49079381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Identification of stable and enantioselective lipases for biotechnological applications 生物技术应用中稳定和对映选择性脂肪酶的鉴定
IF 0.3 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2018-06-04 DOI: 10.5562/CCA3357
K. Jaeger, Alexander Fulton, U. Schwaneberg, J. Pietruszka, F. Kovačić
s are used yielding libraries and enantioselective lipases stable under industrially relevant : lipases, screening, biotechnology, stability, enantioselectivity, enzyme assays, high throughput What Should be Considered During Planning Enzyme Screening Projects? CREENING methods for identification of enzymes with desired properties are important in biotechnology. These methods rely on the simultaneous analysis of a large number of samples defined as throughput, which can vary from medium (ca. 10
在工业相关:脂肪酶,筛选,生物技术,稳定性,对映体选择性,酶分析,高通量下,用于生产文库和对映体选择性脂肪酶。酶的筛选方法在生物技术中具有重要的意义。这些方法依赖于同时分析大量被定义为吞吐量的样品,它可以从培养基(约10
{"title":"Identification of stable and enantioselective lipases for biotechnological applications","authors":"K. Jaeger, Alexander Fulton, U. Schwaneberg, J. Pietruszka, F. Kovačić","doi":"10.5562/CCA3357","DOIUrl":"https://doi.org/10.5562/CCA3357","url":null,"abstract":"s are used yielding libraries and enantioselective lipases stable under industrially relevant : lipases, screening, biotechnology, stability, enantioselectivity, enzyme assays, high throughput What Should be Considered During Planning Enzyme Screening Projects? CREENING methods for identification of enzymes with desired properties are important in biotechnology. These methods rely on the simultaneous analysis of a large number of samples defined as throughput, which can vary from medium (ca. 10","PeriodicalId":10822,"journal":{"name":"Croatica Chemica Acta","volume":"91 1","pages":"249-253"},"PeriodicalIF":0.3,"publicationDate":"2018-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44083750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Croatica Chemica Acta
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