Systematic pharmacology analysis of Sodium 8-(((carboxymethyl)amino)methyl)-4',7-bishydroxy-isoflavone-3'-sulfonate

The purpose of this study is to use the newly synthesized molecule Sodium 8-(((carboxymethyl)amino)methyl)-4',7-bishydroxy-isoflavone-3'-sulfonate(M)as a research object,the pharmacological mechanism of the molecule was analyzed by using a series of Systematic pharmacology methods.The results show that the M molecule has a higher drug-like DL value of 0.59 and better molecular property parameters,namely Hdon=4,Hacc=10 and AlogP=0.94;A total of 11 M molecules related targets,namely F2,ESR1,AR,F10,CA2,DPP4,CCNA2,PRSS1,CDK2,GSK3B and PTPN1;A total of 140 diseases are associated with M molecule targets,and these diseases are mainly related to cancer and cardiovascular diseases;A total of 52 pathways involve the pharmacological mechanisms of M molecules,which are mainly related to cancer and other related diseases;GO-enriched analysis showed that these targets are closely related to the regulation of peptidase activity and biological processes such as blood coagulation and hemostasis.This article clearly demonstrated the pharmacological mechanism of M molecule,which provides references for exploring the pharmacological mechanism of new compounds.

The Synthesis of Some Novel N-[α-(Isoflavone-7-O-) Acetyl]Amino Acid Derivatives

A series of novel N-[α-(isoflavone-7-O-)acetyl] amino acid methyl esters were prepared from the efficient and regioselective alkylation of isoflavones with chloroacetyl amino acid derivatives under mild condition.

LC-MS^n测定2-[[(2′-氰基联苯基)-4-基]甲基]氨基-3-硝基苯甲酸乙酯中的不纯物

The impurities in ethyl-2-[[2′-cyanobiphenyl-4-yl] methyl] amino]-3-nitrobenzoate,an intermediate for synthesis of candesartan cilexiti,were detected by LC-MSn. The structural assignment of these impurities was carried out by LC-MSn using electrospray ionization source and an ion trap mass analyzer. The formation of the impurities was discussed. Also the fragmentation pathways of these compounds were studied.

N,N,N'-三甲基-N'-羟乙基乙二胺的合成工艺研究

以羟乙基乙二胺、多聚甲醛为主要原料,经催化加氢反应生成目标产物,分别考察了催化剂、原料配比、温度、氢气压力、pH值等影响因素。研究结果表明,以Raney Ni为催化剂,原料配比n(多聚甲醛):n(羟乙基乙二胺)=3,温度100℃,氢气压力1.6 MPa和pH=10的条件下,羟乙基乙二胺的转化率为100%,产品选择性98.2%,收率93.6%,研究结果为该产品生产工艺的优化与生产放大提供了重要的基础数据。

2,2,4-三甲基-2-硅杂吗啉的合成

研究了氯甲基二甲基氯硅烷与β-氨甲基乙醇反应制备2,2,4-三甲基-2-硅杂吗啉的方法,考察了反应温度、反应物的配比优化和中和试剂的种类对合成产率的影响,确立了最佳的合成条件:反应物氯甲基二甲基氯硅烷与β-氨甲基乙醇的摩尔比为1∶1.05,甲苯为溶剂,三乙胺为中和试剂,其用量三乙胺与氯甲基二甲基氯硅烷的摩尔比为2.2∶1,醇解反应温度为65℃,收率可达75%,并采用波谱分析确证了目标物质的结构。

Intelligence Way from Eco-friendly Synthesis Strategy of New Heterocyclic Pyrazolic Carboxylic a-Amino Esters

The a-amino acid derivatives constitute a class of compounds of particular medicinal and synthetic attention and considerable interest has been devoted to their synthesis in recent years.In the present work,we develop the computational study of the synthesis reaction of new pyrazolyl a-amino esters derivatives using the Gaussian 09based on the DET/B3LYP density functional theorv method,with the base 6-31G(d.p)to ensure the possibility of carrying out these reactions within the laboratory of synthesis.Indeed,this research has encouraged us to establish an economical synthesis strategy of these products in overall vields of 73.5%to 87%to have access to new active biomolecule through the O-alkvlation reaction between methyl a-azidoglycinate N-benzoylated and primary pyrazole alcohols(3,5-dimethyl-1 H-pyrazol-1-yl)methanol,(1H-pyrazol-1-yl)methanol and(3-ethoxy-5-methyl-1H-pyrazol-1yl)methanoll under different operating conditions.The structure of the prepared heterocyclic systems was characterized by conventional spectroscopic techniques,like H NMR.I3℃NMR,and MS.The results revealed that the experimental study is in good correlation with the computational one.

怀中1号鲜地黄化学成分研究

采用Toyopreal HW-40C、Sephadex LH-20、硅胶和半制备液相等多种色谱学技术从怀中1号鲜地黄中分离得到20个化合物。根据理化性质与波谱数据鉴定其结构,分别为3-methyl-2-(hydroxymethyl)-4H-pyrone-4-one(1)、3-氨基-2-吡啶乙醇(2)、(5’S)-2-oxo-N-phenylpyrrolidine-3-carboxamide (3)、焦谷氨酸甲酯(4)、吲唑(5)、尿苷(6)、腺苷(7)、rehmanalkaloid C (8)、1-(3-乙基苯基)-1,2-乙二醇(9)、(3-乙基苯基)-1,2-乙二醇(10)、2-羟甲基苯基-1-O-β-D-葡萄糖苷(11)、玉叶金花苷酸甲酯(12)、11-methylforsythide (13)、7-去氧栀子新苷(14)、1-O-α-L-鼠李糖苷(1→6)-β-D-吡喃葡萄糖苷(15)、6-deoxy-D-mannono-1,4-lactone (16)、富马酸单甲酯(17)、daphneresinol (18)、二氢槲皮素(19)、rhamnopyranosyl vaniloyl (20)。其中化合物1为新化合物,命名为3-methyl-2-(hydroxymethyl)-4H-pyrone-4-one,化合物2和3为新天然产物,化合物4、5、9~11、13、14以及16~19是从地黄属中首次分离得到的。