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正丁醚的制备是重要的大学有机化学实验,为提高学生对该实验所涉及的反应机理和关键操作要点的深入了解,采用Gaussian计算软件对正丁醇在酸催化下和无催化剂下的反应体系进行了研究,重点考察了酸催化下反应的主、副反应方向的反应机理。结果表明无催化剂下,正丁醇在常压液相下几乎不能发生反应;在酸催化下,正丁醇发生取代反应生成醚的反应路径是优势反应通道;酸催化下正丁醇的取代和消除反应速率常数均随温度增加而迅速增大,但消除反应的反应速率随温度增加更快,温度超过420 K消除反应将变得很明显,综合考虑,制备正丁醚的反应温度应控制在130~140 ℃之间较为合适。利用计算化学以图、表和动图等形式直观、动态、量化地解释了正丁醇成醚和成烯反应的竞争,该结果有助于更好地控制该反应体系,可用作实验教材的补充内容。 相似文献
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以正丁醇、氢氧化钠和二硫化碳为原料,水作溶剂合成正丁基黄原酸钠,再与一氯化硫反应,室温条件下合成对称的二硫化二正丁基黄原酸酯,并探讨了反应条件对合成正丁基黄原酸钠和二硫化二正丁基黄原酸酯产率的影响。通过红外(FT-IR)、核磁(1H NMR)、质谱(MS)及元素分析等技术手段确定了产物的结构。优化的合成条件为:n(正丁基黄原酸钠)∶n(S2Cl2)=2∶1.1,温度为室温,溶剂为THF,反应时间为2 min,产率可达83.2%,反应条件温和,反应迅速、收率高。 相似文献
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用甲醇将化妆品样品超声提取15min,离心、过滤,以XDB-C18分析枉分离分析,二级管阵列检测器检测,结合保留时间和光谱定性分析,采用高效液相色谱法测定化妆品中的邻苯二甲酸酯,外标法定量。邻苯二甲酸酯邻苯二甲酸丁基苄基酯(BBP)、邻苯二甲酸二丁酯(DBP)、邻苯二甲酸二(2-乙基已)酯(DEHP)在0.5-10.0mg/L浓度范围内均有良好的线性关系,相关系数r〉0.9998。BBP,DBP,DEHP在1.000,2.000mg/L添加水平的回收率为92%-105%,相对标准偏差(RSD)小于4%0=6),检出限分别为14,12,6mg/kg。该方法适用于化妆品中BBP,DBP和DEHP含量的检测。 相似文献
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利用碳酸二甲酯和碳酸二乙酯进行酯交换反应制备了碳酸甲乙酯,并考察了Ti(OBu)4,Ti(OPh)4,Bu2SnO和BuSnCl3在这一反应中的催化性能. 结果表明,这些催化剂对该反应都有较好的催化性能. 其中,Bu2SnO的催化性能最好,在103 ℃下反应3 h时,碳酸甲乙酯的收率可达45.6%. 提出了Bu2SnO催化剂对碳酸二甲酯与碳酯二乙酯酯交换反应的可能机理. 相似文献
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最近,我们用碳酸钾作碱从碲盐在含微量甲酰胺的乙腈中,手室温条件下十分简便地合成了2-或2,4-不饱和腈,酮,酯和酰胺。杂环查尔酮和5-硝基呋喃烯类化合物都是具有生理活性的化合物。为扩大碲ylide的应用并研究杂环基团引入对碲ylide反应活性的影 相似文献
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Tsuneyuki Sato Takashi Kitajima Makiko Seno Yukako Hayashi 《Journal of polymer science. Part A, Polymer chemistry》1998,36(9):1449-1455
The copolymerization of p-tert-butoxystyrene (TBOSt) (M1) and di-n-butyl maleate (DBM) (M2) with dimethyl 2,2′-azobisisobutyrate (MAIB) in benzene at 60°C was studied kinetically and by means of ESR spectroscopy. The monomer reactivity ratios were determined to be r1 = 2.3 and r2 = 0 by a curve-fitting method. The copolymerization system was found to involve ESR-observable propagating polymer radicals under practical copolymerization conditions. The apparent rate constants of propagation (kp) and termination (kt) at different feed compositions were determined by ESR. From the relationship of kp and f1 (f1 = [M1]/([M1] + [M2])) based on a penultimate model, the rate constants of five propagations of copolymerization were evaluated as follows; k111 = 140 L/mol s, k211 = 3.5 L/mol s, k112 = 61 L/mol s, k212 = 1.5 L/mol s, and k121 = 69 L/mol s. Thus, a pronounced penultimate effect was predicted in the copolymerization. © 1998 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 36: 1449–1455, 1998 相似文献
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Bioactivities and Mode of Actions of Dibutyl Phthalates and Nocardamine from Streptomyces sp. H11809
Fauze Mahmud Ngit Shin Lai Siew Eng How Jualang Azlan Gansau Khairul Mohd Fadzli Mustaffa Chiuan Herng Leow Hasnah Osman Hasidah Mohd Sidek Noor Embi Ping-Chin Lee 《Molecules (Basel, Switzerland)》2022,27(7)
Dibutyl phthalate (DBP) produced by Streptomyces sp. exerted inhibitory activity against human GSK-3β (Hs GSK-3β) and Plasmodium falciparum 3D7 (Pf 3D7) malaria parasites. The current study aimed to determine DBP’s plausible mode of action against Hs GSK-3β and Pf 3D7. Molecular docking analysis indicated that DBP has a higher binding affinity to the substrate-binding site (pocket 2; −6.9 kcal/mol) than the ATP-binding site (pocket 1; −6.1 kcal/mol) of Hs GSK-3β. It was suggested that the esters of DBP play a pivotal role in the inhibition of Hs GSK-3β through the formation of hydrogen bonds with Arg96/Glu97 amino acid residues in pocket 2. Subsequently, an in vitro Hs GSK-3β enzymatic assay revealed that DBP inhibits the activity of Hs GSK-3β via mixed inhibition inhibitory mechanisms, with a moderate IC50 of 2.0 µM. Furthermore, the decrease in Km value with an increasing DBP concentration suggested that DBP favors binding on free Hs GSK-3β over its substrate-bound state. However, the antimalarial mode of action of DBP remains unknown since the generation of a Pf 3D7 DBP-resistant clone was not successful. Thus, the molecular target of DBP might be indispensable for Pf survival. We also identified nocardamine as another active compound from Streptomyces sp. H11809 chloroform extract. It showed potent antimalarial activity with an IC50 of 1.5 μM, which is ~10-fold more potent than DBP, but with no effect on Hs GSK-3β. The addition of ≥12.5 µM ferric ions into the Pf culture reduced nocardamine antimalarial activity by 90% under in vitro settings. Hence, the iron-chelating ability of nocardamine was shown to starve the parasites from their iron source, eventually inhibiting their growth. H11809相似文献