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Synthesis and Antimicrobial Evaluation of Some Novel 2-(Hydroxyimino)-dihydropyrimidine-5-carboxylic acids 新型2-(羟亚胺)-二氢嘧啶-5-羧酸的合成及抗菌性能评价
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1591
R. Shastri, Post
: A series of of 1,2,3,4-tetrahydro-2-(hydroxyimino)-6-methyl/1,6-dimethyl-4-phenyl pyrimidine-5-carboxylic acid (2a-o) were prepared by refluxing ethyl-1,2,3,4-tetrahydro-6-methyl/1,6-dimethyl-2-oxo-4-phenylpyrimidine-5-carboxylate (1a-o) with hydroxylamine hydrochloride in the presence of sodium hydroxide, yielded (2a-o) in excellent yields. The advantages of this method is excellent yields, short reaction time, no side reaction and operational simplicity and ease product isolation The structure of all the synthesized compounds were characterized by FT-IR, 1 H NMR and MS data. The compounds 2a-o has been screened for their antimicrobial activity. All the compounds possesses significant to moderate antibacterial activity and promising antifungal activity.
在氢氧化钠存在下,用盐酸羟胺与乙基-1,2,3,4-四氢-6-甲基/1,6-二甲基-2-氧-4-苯基嘧啶-5-羧酸(1a-o)回流制得一系列1,2,3,4-四氢-2-(羟亚胺)-6-甲基/1,6-二甲基-4-苯基嘧啶-5-羧酸(1a-o),产率高。该方法具有收率高、反应时间短、无副反应、操作简单、易于分离等优点。所有合成化合物的结构均通过FT-IR、1h NMR和MS数据进行了表征。对化合物2a-o的抑菌活性进行了筛选。所有化合物均具有显著至中等抑菌活性,具有良好的抗真菌活性。
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引用次数: 0
Quantum Chemical Investigations on the Structure, Bonding Orbitals, Frontier Molecular Orbitals and Reactivity Properties of Diphenylguanidine ? Vulcanizing Accelerator 二苯基胍结构、键轨道、前沿分子轨道和反应性的量子化学研究硫化促进剂
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1575
V. Vijayan, E. Purushothaman, V. Arjunan, S. Mohan
: The molecular structure and reactivity parameters of diphenylguanidine (DPG) were simulated with quantum chemical calculations by using the standard 6–31G**, 6–311++G** and cc– pVDZ basis sets. The bond distance of N1–C2 and N3–C2 are 1.39 Å and 1.42 Å, respectively. The N1–C2 bond posses much more double bond character than the N3–C2 with the longer C–N bond length, though both have partial double-bond character. The molecule exists in the more stable imino form. The C-N bond which connects the aromatic ring has a length of 1.28-1.30 Å, close to that of a typical C=N double bond (ca. 1.28 Å), and is shorter than the other two C-N bonds of the guanidine. The planarity of the (cid:1) tabiliza group is confirmed from the determined bond angles and torsion angles. The N1-C2-N3 bond angle (109.5°) is always smaller than the other two angles (N1–C2–N4 (123.2 o ) and N3–C2–N4 (127.2 o )). The MEP of the molecule spread in the range +1.224e × 10 –2 to –1.224e × 10 –2 . The range of total electron density of DPG is +5.545e × 10 –2 to –5.545e × 10 –2 . The bonding orbital for C2−N3 has 38.07% C2 character in a sp 2.24 hybrid and has 61.93% N3 character in a sp 1.94 hybrid orbital. This clearly reveals the partial double bond character of N1-C2 and C2-N3 bonds. The bond pair donor orbital, π CC → π * CC interaction between the phenyl ring carbon atoms are more (cid:1) tabilizat and the (cid:1) tabilization energy of these interactions lie in the range 16.97–22.78 kcal mol –1 . The large total dipole moment of DPG (3.208 D) shows that the polar nature of the molecule. The atoms C2, C13, C22 and C24 are most prone to nucleophilic attack while the electrophilic attack is more on C2, C19 and C12 atoms. The sites C2, C12, C19, C22 and C24 are more susceptible to free radical attack. Fukui dual reactivity descriptor ( ∆ f k ), the dual local softness ( ∆ s k ) and the multiphilicity descriptors ( ∆ω k ) indicate that the atoms C2, C9, C21 and C22 are more favorable for nucleophilic attack. The atoms N1, N3, C8, C19 and C23 are more favorable for electrophilic attack.
:采用标准的6-31G **、6-311 ++G**和cc - pVDZ基组,采用量子化学方法模拟了二苯基胍(DPG)的分子结构和反应性参数。N1-C2和N3-C2的键距分别为1.39 Å和1.42 Å。N1-C2键的双键性质远高于C-N键长度较长的N3-C2键,但两者都具有部分双键性质。分子以更稳定的亚分子形式存在。连接芳香环的C-N键长度为1.28-1.30 Å,接近典型的C=N双键长度(约1.28 Å),比胍的其他两个C-N键短。通过确定的键角和扭转角确定了(cid:1)稳定基团的平面度。N1-C2-N3键角(109.5°)始终小于其他两个键角(N1-C2-N4 (123.2 o)和N3-C2-N4 (127.2 o))。分子的MEP分布在+1.224e × 10 -2到-1.224e × 10 -2之间。DPG的总电子密度范围为+5.545e × 10 -2 ~ -5.545e × 10 -2。在sp 2.24杂化轨道中,C2−N3的成键轨道具有38.07%的C2特征,在sp 1.94杂化轨道中具有61.93%的N3特征。这清楚地揭示了N1-C2和C2-N3键的部分双键特征。苯环碳原子间的键对给体轨道π CC→π * CC的稳定能在16.97 ~ 22.78 kcal mol -1之间,具有较强的(cid:1)稳定性。DPG的总偶极矩大(3.208 D),表明分子的极性性质。C2、C13、C22和C24原子最容易受到亲核攻击,而C2、C19和C12原子更容易受到亲电攻击。C2、C12、C19、C22和C24位点更容易受到自由基的攻击。福井双反应性描述符(∆f k)、双局部柔软性描述符(∆s k)和多亲性描述符(∆ω k)表明C2、C9、C21和C22原子更有利于亲核攻击。原子N1、N3、C8、C19和C23更有利于亲电攻击。
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引用次数: 0
Synthesis and Characterization of Electroactive Poly (N-Methylaniline-Co-O-toluidine) 电活性聚n -甲基苯胺- co - o-甲苯胺的合成与表征
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1582
S. Arul
Chemically oxidative polymerisation of N-methylaniline and o-toluidine with 5 molar ratios was performed using potassium persulfate as an oxidant in a H2SO4 medium at 0-5 C. The resulting copolymers were characterized by using UV-Visible and Fourier Transform IR spectroscopy. Two probe techniques were used to measure the electrical conductivity of the copolymer. The structural characteristics and particle size were determined through XRD experiments. The results showed that the conductivity of the copolymer (60% PNMA 40%POT) was found to be 5.932x10 s/cm.
以过硫酸钾为氧化剂,在0-5℃的H2SO4介质中以5摩尔比进行了n -甲基苯胺和邻甲苯胺的化学氧化聚合反应,所得共聚物用紫外可见光谱和傅里叶变换红外光谱进行了表征。两种探针技术被用来测量共聚物的电导率。通过XRD实验测定了该材料的结构特征和粒径。结果表明,该共聚物(60% PNMA 40%POT)的电导率为5.932 × 10 s/cm。
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引用次数: 1
Review on the Synthesis of α-Aminophosphonate Derivatives α-氨基膦酸盐衍生物的合成研究进展
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1585
R. Shastri, Post
α-Aminophosphonates are bioesters of amino acids and have several pharmacological activities. The high therapeutic properties of these compounds have encouraged researchers to synthesize new α-aminophosponate derivatives by Kabachnik field reaction and by Pudovik reaction by using different catalyst, under microwave irradiation, sonication etc. This article aims to review the work reported by researchers under different conditions and their biological activities.
α-氨基膦酸酯是氨基酸的生物酯,具有多种药理活性。由于这些化合物具有良好的治疗作用,研究人员利用不同的催化剂,在微波、超声等条件下,通过卡巴尼克场反应和普多维克反应合成了新的α-氨基膦酸盐衍生物。本文综述了国内外研究人员在不同条件下的研究进展及其生物学活性。
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引用次数: 5
Dissociation of Basic Dyes by Advanced Oxidation: Theoretical Study by DFT Calculations 碱性染料的深度氧化解离:DFT计算的理论研究
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1601
A. M. Elhorri, Mourad Zouaoui Rabah
: This work is based on a theoretical study concerning the degradation of basic dyes by advanced oxidation on five basic molecules called as follows: basic red 2 (BR2), basic red 5 (BR5), basic red (BR10), basic violet 5 (BV5) and basic violet 12 (BV12). The purpose of this work is to determine the attack sites most reactive to radical attacks. In other words, the location of the sites which favors the degradation by using the advanced oxidation process. This process is essential in the field of the water depollution. The work was done theoretically by ab initio methods. The calculations were carried out by CAM-B3LYP functional and 6–31++G(d, p) basis set. The exploitation of the results gives the following parameters: local indices of reactivities to radical attacks, global indices of reactivities and transition states. The results obtained from these parameters show the most reactive sites to radical attacks that are in good agreement with the sites determined experimentally. Hence, the majority of the sites were located at the level of the phenazine chromophore constituting the five dyes.
本文对碱红2 (BR2)、碱红5 (BR5)、碱红(BR10)、碱紫5 (BV5)和碱紫12 (BV12)这5种碱性分子进行了深度氧化降解碱性染料的理论研究。这项工作的目的是确定对激进攻击反应最强烈的攻击部位。换句话说,有利于使用高级氧化过程降解的位点的位置。这一过程在水体净化领域中是必不可少的。这项工作是用从头算的方法在理论上完成的。采用CAM-B3LYP泛函和6 - 31++G(d, p)基集进行计算。利用这些结果得到了以下参数:自由基攻击反应性的局部指标、反应性和过渡态的全局指标。由这些参数得到的结果表明,对自由基攻击反应最活跃的位点与实验确定的位点基本一致。因此,大多数位点位于构成五种染料的非那嗪发色团的水平。
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引用次数: 0
Synthesis of Cds Nanoparticle by the Hydrothermal Method and the Contribution in Different Biological Uses 水热法制备Cds纳米颗粒及其在不同生物用途上的贡献
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1606
H. Labiadh, A. Mezni, N. Loudhaief, Mouldizouaoui, M. Salem
: Cadmium sulfide CdS nanoparticles were synthesized in aqueous medium at pH constant, the obtained nanoparticles has been characterized by x-ray diffraction (XRD) and transmission electron microscopy (TEM). Cadmium sulfide nanoparticles were screened for their antibacterial and tested for antioxidant activity using 1,1-diphenyl-2-picrylhydrazyl (DPPH), hydroxyl radical (OH . ) and hydrogen peroxide (H 2 O 2 ) scavenging activity, ferric reducing power (FRP) assay and ferrous ion chelating (FIC) methods. The sizes of the crystallites were estimated to 12 nm using the Debye-Scherrer formula based on the XRD data. Transmission electron microscopy (TEM) results indicate that the CdS nanocrystals distribute uniformly and the size is 12 nm. The obtained CdS quantum dots present an antioxidant activity especially in oxido reduction power. It was found that CdS nanoparticles showed relatively higher antioxidant activities that this nanomaterial’ scan react at the interface with the life entities.
:在pH恒定的水介质中合成了硫化镉CdS纳米颗粒,用x射线衍射仪(XRD)和透射电镜(TEM)对纳米颗粒进行了表征。对硫化镉纳米颗粒进行抗菌筛选,并利用1,1-二苯基-2-癸酰肼(DPPH)、羟基自由基(OH)检测其抗氧化活性。过氧化氢(h2o2)清除活性,铁还原力(FRP)测定和铁离子螯合(FIC)方法。根据XRD数据,采用Debye-Scherrer公式估计晶体尺寸为12 nm。透射电镜(TEM)结果表明,CdS纳米晶体分布均匀,尺寸为12 nm。所得的CdS量子点具有抗氧化活性,特别是在氧化还原能力方面。结果表明,CdS纳米颗粒具有较高的抗氧化活性,其可在界面处与生命体发生反应。
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引用次数: 3
Forensic Comparison of Condom as an Evidences Tool in Deciphered Sexual Assault Cases 性侵案件侦破中避孕套作为证据工具的法医学比较
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1587
Keshav S. Kapgate, Charansing B. Ghoti, Swati V. Gaikawad, Shivangi S. Apte, R. R. Pawar, Vijay J. Thakare
In comparison to other violent crimes, sexual assaults suffer from very low prosecution and conviction rates especially in the absence of DNA as biological evidence. As a result, the forensic community needs to utilize other forms of physical and trace contact evidence, like condom and lubricant, in order to provide a link between the victim and the assailant. Condoms may offer sexual assailants a simple and relatively effective means by which they may remove and dispose of the biological evidence of their contact with the victim. When there is finding of condom as exhibit in decomposed form and without any lubrication traces at that time comparison condom exhibit along with control sample is difficult task. Here we show the development of a multidisciplinary spectroscopic and thermal comparison approach of the used condom sample as exhibit with different condom samples seized from crime scene. The techniques have complementary features and used in this study e.g., differential scanning calorimetric (DSC), Thermo gravimetric analysis (TGA) and FT-IR characterization techniques and provide complementary information to retrieve a condom brand spectroscopic pattern and thermal characteristics by weight loss along with Tg of Latex component in each condom sample. Unique spectroscopic profiles would greatly aid in the screening and identification of the condom, thus adding intelligence to the case under investigation.
与其他暴力犯罪相比,性侵犯的起诉和定罪率非常低,特别是在没有DNA作为生物证据的情况下。因此,法医界需要利用其他形式的物理和痕迹接触证据,如避孕套和润滑剂,以便在受害者和攻击者之间建立联系。避孕套可能为性侵犯者提供了一种简单而相对有效的手段,通过它他们可以清除和处理他们与受害者接触的生物证据。当发现作为展览品的避孕套已腐烂且无任何润滑痕迹时,将避孕套展览品与对照样品进行比较是一项困难的任务。在这里,我们展示了一种多学科的光谱和热比较方法的发展,用避孕套样品作为展览,从犯罪现场缉获的不同避孕套样品。这些技术具有互补的特点,并在本研究中使用,例如差示扫描量热(DSC),热重分析(TGA)和FT-IR表征技术,并提供互补的信息,以检索避孕套品牌的光谱模式和热特性,通过失重以及每个避孕套样品中乳胶成分的Tg。独特的光谱特征将极大地帮助筛选和识别避孕套,从而为正在调查的案件增加情报。
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引用次数: 1
Design, Synthesis and Biological Evaluation of 3-n-Butylphthlide-Edaravone Hybrids as Potential Agents for the Treatment of Cerebral Ischemia 3-正丁苯酞-依达拉奉复合物治疗脑缺血的设计、合成及生物学评价
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1455
Hu Xia-min, Wei Dong, Qian Zhang, Qiong Yuan, Zhi-wen Cui, Cheng Gao, YU ZHI-JUN, Zhen-li Min
: A series of 3- n -butylphthlide-edaravone hybrids was synthesized and their structures were elucidated on the basis of analytical and spectral (IR, 1 H NMR, 13 C NMR, MS and elemental analyses) data. These synthesized compounds were evaluated for their in vitro antiplatelet by the turbidimetric method and antioxidant activities by the Fenton method. The results indicated that compound 11a showed similar potency of antiplatelet aggregation as 3- n -butylphthlide and stronger ·OH scavenging activity (IC 50 value of 2.87 mM) than edaravone (IC 50 value of 3.57 mM).
合成了一系列3-正丁基苯乙烯-依达拉奉杂化合物,并通过分析和光谱(IR、1h NMR、13c NMR、MS和元素分析)对其结构进行了鉴定。用浊度法和Fenton法对合成的化合物体外抗血小板活性进行了评价。结果表明,化合物11a具有与3-正丁基苯乙烯相似的抗血小板聚集活性,其·OH清除活性(ic50值为2.87 mM)高于依达拉奉(ic50值为3.57 mM)。
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引用次数: 1
Investigation of Polycyclic Aromatic Hydrocarbons in Seawater Collected From Lebanese Coast 黎巴嫩海岸海水中多环芳烃的研究
Pub Date : 2019-07-08 DOI: 10.7598/cst2019.1578
B. Hamad, I. Hassan, F. Taleb, M. Tabcheh, H. El-Nakat, A. Allouch
Polycyclic aromatic hydrocarbons ( luorine ne, acenaphtene, acenaphtelene, luorine, phenanthrene, anthracene, fluoranthene, pyrene, benzo[a]anthracene, chrysene, benzo[b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, dibenzo[a,h]anthracene, benzo[g,h,i]perylene and indeno[1,2,3c,d]pyrene) have been analyzed in seawater sampled on five sites of the Lebanese coast (Tripoli, Akkar, Batroun, Jbeil and Beirut) between February and June 2018. HPLC technique, with UV detector, following liquid-liquid extraction, is the method chosen to detect, analyze and quantify these compounds, because of its specificity and its sensitivity.
2018年2月至6月期间,在黎巴嫩海岸(的黎波里、阿卡尔、巴鲁恩、杰贝勒和贝鲁特)的五个地点取样的海水中,分析了多环芳烃(芴、苊、苊、氟蒽、芘、苯并[a]蒽、芘、苯并[b]氟蒽、苯并[k]氟蒽、苯并[a]芘、二苯并[a,h]蒽、苯并[g,h,i]苝和茚二[1,2,3c,d]芘)。采用紫外检测器,液液萃取的高效液相色谱技术,由于其特异性和敏感性,被用于检测、分析和定量这些化合物。
{"title":"Investigation of Polycyclic Aromatic Hydrocarbons in Seawater Collected From Lebanese Coast","authors":"B. Hamad, I. Hassan, F. Taleb, M. Tabcheh, H. El-Nakat, A. Allouch","doi":"10.7598/cst2019.1578","DOIUrl":"https://doi.org/10.7598/cst2019.1578","url":null,"abstract":"Polycyclic aromatic hydrocarbons ( luorine ne, acenaphtene, acenaphtelene, luorine, phenanthrene, anthracene, fluoranthene, pyrene, benzo[a]anthracene, chrysene, benzo[b]fluoranthene, benzo[k]fluoranthene, benzo[a]pyrene, dibenzo[a,h]anthracene, benzo[g,h,i]perylene and indeno[1,2,3c,d]pyrene) have been analyzed in seawater sampled on five sites of the Lebanese coast (Tripoli, Akkar, Batroun, Jbeil and Beirut) between February and June 2018. HPLC technique, with UV detector, following liquid-liquid extraction, is the method chosen to detect, analyze and quantify these compounds, because of its specificity and its sensitivity.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90036616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ultrasound Mediated Functional Group Reduction and Chemoselective Studies by DMAB 超声介导的DMAB功能基团还原和化学选择性研究
Pub Date : 2019-07-07 DOI: 10.7598/cst2019.1581
V. Jayakumar, M. M. A. Ahamed
The current study emphasize about influence of ultrasound irradiation on moderately reactive N,N-dimethylaniline borane (DMAB) towards reduction of organic substrates like carboxylic acids, amides, imine, amino acids, aldehydes, ketones and esters. DMAB conveniently reduces the functional group within 15-25 min of sonication and it does not reduce the ester group even after 300 min of ultrasound irradiation. Besides these reducing properties the DMAB displays chemoselectivity towards different functional group. The amalgamation of borane species from amine borane and ultrasound irradiation provides ecofriendly and expeditious method for the reduction of functional groups.
目前的研究重点是超声辐照对中等活性N,N-二甲基苯胺硼烷(DMAB)还原羧酸、酰胺、亚胺、氨基酸、醛类、酮类和酯类有机底物的影响。DMAB在超声作用15- 25min内容易降低官能团,即使在超声照射300 min后也不降低酯基。除了这些还原性质外,DMAB还对不同的官能团具有化学选择性。以胺硼烷为原料的硼烷物种与超声辐照的融合为官能团的还原提供了一种既环保又快捷的方法。
{"title":"Ultrasound Mediated Functional Group Reduction and Chemoselective Studies by DMAB","authors":"V. Jayakumar, M. M. A. Ahamed","doi":"10.7598/cst2019.1581","DOIUrl":"https://doi.org/10.7598/cst2019.1581","url":null,"abstract":"The current study emphasize about influence of ultrasound irradiation on moderately reactive N,N-dimethylaniline borane (DMAB) towards reduction of organic substrates like carboxylic acids, amides, imine, amino acids, aldehydes, ketones and esters. DMAB conveniently reduces the functional group within 15-25 min of sonication and it does not reduce the ester group even after 300 min of ultrasound irradiation. Besides these reducing properties the DMAB displays chemoselectivity towards different functional group. The amalgamation of borane species from amine borane and ultrasound irradiation provides ecofriendly and expeditious method for the reduction of functional groups.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78386215","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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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