白樺酮酸和黃酮類物質(zhì)的溶解度測定以及模型預(yù)測
發(fā)布時間：2018-07-20 10:34
【摘要】：白樺酮酸作為合成抗腫瘤藥物白樺脂酸的關(guān)鍵中間體,具有很多諸如抗炎、抗菌、抗腫瘤等生物活性。黃酮類物質(zhì)廣泛存在于蔬菜、水果、谷物、根莖、花卉當(dāng)中,并且在這些成分被分離出之前人們就已經(jīng)發(fā)現(xiàn)此類物質(zhì)對人類健康十分有益。另外很多體外實驗證明,黃酮類物質(zhì)具有很好的抗衰老,抗過敏,抗病毒,抗癌等生物活性。白樺酮酸以及黃酮類物質(zhì)多種多樣的生物活性也使得它們在很長一段時間里引起了有機化學(xué)合成和藥理學(xué)研究的興趣。為了更加高效地從植物提取物中分離純化出一些生物活性成分,需要通過測定此類成分在不同溶劑中的溶解度數(shù)據(jù)來完成對溶劑的篩選工作。對于天然活性物質(zhì)在各種溶劑體系中的固-液相平衡研究,能夠為優(yōu)化工藝提供理論依據(jù)和指導(dǎo),在化工生產(chǎn)和設(shè)計中應(yīng)用十分廣泛。本論文第一章為文獻綜述部分,首先介紹了選擇的幾種天然產(chǎn)物的研究背景。白樺酮酸以及黃酮類物質(zhì)根皮素、根皮苷、柚皮苷二氫查爾酮的研究歷史、生物活性以及合成方法等。其次介紹了新型綠色溶劑天然低共熔溶劑的研究背景,物理化學(xué)性質(zhì)和應(yīng)用前景。然后介紹了固-液平衡體系的基本理論框架,以及目前理論模型的發(fā)展趨勢。最后在上述內(nèi)容的基礎(chǔ)上介紹了本論文的選題意義以及主要研究內(nèi)容。論文第二章建立了一種新型的使用攝像頭代替肉眼觀察的動態(tài)法測定溶解度裝置,該裝置精確度高,操作方便,并且能夠?qū)崿F(xiàn)測定過程的自動化和可視化。然后使用該裝置測定了白樺酮酸在多種有機溶劑中的溶解度,以及柚皮苷二氫查爾酮在幾種純?nèi)軇┖突旌先軇┲械娜芙舛�。論文第三章采用加熱法配制了檸檬�?葡萄糖+水(CiGH),氯化膽堿+檸檬酸+水(CCiH),氯化膽堿+葡萄糖+水(CGH)四種天然低共熔溶劑,并對此類溶劑的密度、粘度等物理化學(xué)性質(zhì)進行深入探討。然后使用平衡法測定黃酮類物質(zhì)根皮素、根皮苷和柚皮苷二氫查爾酮在新型綠色溶劑NADES中的溶解度。論文第四章使用傳統(tǒng)的活度系數(shù)法中的經(jīng)驗方程Apelblat方程和λh方程對實驗數(shù)據(jù)進行擬合,得到良好的擬合效果。同時使用python語言編寫程序,計算溶解度數(shù)據(jù)的NRTL模型參數(shù)和UNIQUAC參數(shù)。發(fā)現(xiàn)在純?nèi)軇┲械娜芙舛葦?shù)據(jù)擬合效果良好,混合溶劑效果并不理想。除此之外還對每一個體系的溶解過程中的溶解熱進行了計算和討論。論文第五章詳細介紹了量子化學(xué)中COSMO計算的過程,并使用COSMO-RS模型預(yù)測白樺酮酸在多種有機溶劑體系中的溶解度數(shù)據(jù),得到不錯的擬合效果。與傳統(tǒng)的熱力學(xué)方法相比,具有更加深遠的意義。同時本章還使用了通用訓(xùn)練模型方法結(jié)合Jouban-Acree模型與Abraham溶解參數(shù)來對黃酮類物質(zhì)在乙醇+水體系中的大量溶解度數(shù)據(jù)進行訓(xùn)練,訓(xùn)練得到的方程擬合實驗數(shù)據(jù)結(jié)果良好。該模型得到的參數(shù)在工業(yè)上對黃酮類物質(zhì)的純化結(jié)晶等方面的應(yīng)用有很好的指導(dǎo)意義。最后一章我們總結(jié)了所有的實驗工作以及理論計算結(jié)果,認識到其中的一些不足之處,并提出后續(xù)的研究展望。
[Abstract]:Betula ketoacid is a key intermediate in the synthesis of anticancer drugs, Betula platyphylla, which has many biological activities, such as anti-inflammatory, antiseptic, and anti-tumor. Flavonoids are widely found in vegetables, fruits, Cereals, rhizomes, flowers, and before these components are separated, people have found that such substances are very beneficial to human health. In addition, many in vitro experiments have proved that flavonoids have good antiaging, antiallergic, antiviral and anticancer activities. The various biological activities of betulinic acid and flavonoids have caused their interest in organic chemistry and pharmacokinetics for a long time. In order to more efficiently from plants The separation and purification of some bioactive components in the extract requires the determination of the solvent by determining the solubility data in different solvents. The study on the solid liquid equilibrium of the natural active substances in various solvent systems can provide theoretical basis and guidance for the optimization of the process and the production and design of the chemical industry. The first chapter of this paper is the literature review. First, it introduces the research background of several natural products selected. The study history, biological activity and synthesis methods of Betula ketonic acid and flavonoids, pyeoloside, naringin two, and the synthesis method are introduced. Secondly, new green solvent natural low eutectic solution is introduced. The research background, physical and chemical properties and application prospects of the agent. Then the basic theoretical framework of the solid liquid equilibrium system and the development trend of the current theoretical model are introduced. Finally, the significance and main contents of this thesis are introduced on the basis of the above content. The second chapter of the paper has established a new type of camera instead of a camera. A dynamic method for the determination of the solubility of the dissolubility for the naked eye, with high accuracy, convenient operation, and the ability to automate and visualize the determination process. The solubility of Betula acid in a variety of organic solvents and the solubility of naringin two in several pure solvents and mixed solvents were measured. In the third chapter, four kinds of natural low eutectic solvents, including citric acid + glucose + water (CiGH), choline chloride + citric acid + water (CCiH), choline chloride + glucose + water (CGH), are prepared by heating method, and the physical and chemical properties of such solvents as density and viscosity are discussed. Then, the equilibrium method is used to determine the flavonoid, chloroglucoside, and chloroglucoside. The solubility of naringin two hydrogen chalcone in a new green solvent NADES. In the fourth chapter, the experimental data are fitted with the empirical equation Apelblat equation and lambda h equation in the traditional activity coefficient method, and a good fitting effect is obtained. At the same time, the program is compiled with the python language to calculate the NRTL model parameters and UNIQUAC of the solubility data. It is found that the solubility data in pure solvents have good fitting effect, and the effect of mixed solvent is not ideal. In addition, the dissolution heat in the dissolution process of each system is calculated and discussed. The fifth chapter of the paper describes the process of COSMO calculation in quantum chemistry and uses the COSMO-RS model to predict the Betula ketoacid. The solubility data in the organic solvent system can get a good fitting effect. Compared with the traditional thermodynamic method, it has more far-reaching significance. At the same time, this chapter also uses the general training model method combined with the Jouban-Acree model and the Abraham dissolving parameters to make a large amount of solubility data of flavonoids in the ethanol + water system. The results of the experimental data are good. The parameters obtained in this model have good guiding significance in the application of the purification and crystallization of flavonoids in industry. In the last chapter, we summarized all the experimental work and theoretical calculation results, recognized some of the shortcomings, and put forward the follow-up. The research prospect.
【學(xué)位授予單位】：浙江大學(xué)
【學(xué)位級別】：博士
【學(xué)位授予年份】：2017
【分類號】：O629;O645.12
[Abstract]:Betula ketoacid is a key intermediate in the synthesis of anticancer drugs, Betula platyphylla, which has many biological activities, such as anti-inflammatory, antiseptic, and anti-tumor. Flavonoids are widely found in vegetables, fruits, Cereals, rhizomes, flowers, and before these components are separated, people have found that such substances are very beneficial to human health. In addition, many in vitro experiments have proved that flavonoids have good antiaging, antiallergic, antiviral and anticancer activities. The various biological activities of betulinic acid and flavonoids have caused their interest in organic chemistry and pharmacokinetics for a long time. In order to more efficiently from plants The separation and purification of some bioactive components in the extract requires the determination of the solvent by determining the solubility data in different solvents. The study on the solid liquid equilibrium of the natural active substances in various solvent systems can provide theoretical basis and guidance for the optimization of the process and the production and design of the chemical industry. The first chapter of this paper is the literature review. First, it introduces the research background of several natural products selected. The study history, biological activity and synthesis methods of Betula ketonic acid and flavonoids, pyeoloside, naringin two, and the synthesis method are introduced. Secondly, new green solvent natural low eutectic solution is introduced. The research background, physical and chemical properties and application prospects of the agent. Then the basic theoretical framework of the solid liquid equilibrium system and the development trend of the current theoretical model are introduced. Finally, the significance and main contents of this thesis are introduced on the basis of the above content. The second chapter of the paper has established a new type of camera instead of a camera. A dynamic method for the determination of the solubility of the dissolubility for the naked eye, with high accuracy, convenient operation, and the ability to automate and visualize the determination process. The solubility of Betula acid in a variety of organic solvents and the solubility of naringin two in several pure solvents and mixed solvents were measured. In the third chapter, four kinds of natural low eutectic solvents, including citric acid + glucose + water (CiGH), choline chloride + citric acid + water (CCiH), choline chloride + glucose + water (CGH), are prepared by heating method, and the physical and chemical properties of such solvents as density and viscosity are discussed. Then, the equilibrium method is used to determine the flavonoid, chloroglucoside, and chloroglucoside. The solubility of naringin two hydrogen chalcone in a new green solvent NADES. In the fourth chapter, the experimental data are fitted with the empirical equation Apelblat equation and lambda h equation in the traditional activity coefficient method, and a good fitting effect is obtained. At the same time, the program is compiled with the python language to calculate the NRTL model parameters and UNIQUAC of the solubility data. It is found that the solubility data in pure solvents have good fitting effect, and the effect of mixed solvent is not ideal. In addition, the dissolution heat in the dissolution process of each system is calculated and discussed. The fifth chapter of the paper describes the process of COSMO calculation in quantum chemistry and uses the COSMO-RS model to predict the Betula ketoacid. The solubility data in the organic solvent system can get a good fitting effect. Compared with the traditional thermodynamic method, it has more far-reaching significance. At the same time, this chapter also uses the general training model method combined with the Jouban-Acree model and the Abraham dissolving parameters to make a large amount of solubility data of flavonoids in the ethanol + water system. The results of the experimental data are good. The parameters obtained in this model have good guiding significance in the application of the purification and crystallization of flavonoids in industry. In the last chapter, we summarized all the experimental work and theoretical calculation results, recognized some of the shortcomings, and put forward the follow-up. The research prospect.
【學(xué)位授予單位】：浙江大學(xué)
【學(xué)位級別】：博士
【學(xué)位授予年份】：2017
【分類號】：O629;O645.12
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