目的:分析鉴定大鼠口服五子衍宗丸后的血中移行成分,并初步探讨其治疗少弱精子症的网络药理机制。方法:建立UPLC-ESI-LTQ-Orbitrap方法,分析五子衍宗丸的体内成分,鉴定其血中移行成分。随后利用Stitch、DrugBank、OMIM数据库分别获得药...目的:分析鉴定大鼠口服五子衍宗丸后的血中移行成分,并初步探讨其治疗少弱精子症的网络药理机制。方法:建立UPLC-ESI-LTQ-Orbitrap方法,分析五子衍宗丸的体内成分,鉴定其血中移行成分。随后利用Stitch、DrugBank、OMIM数据库分别获得药物入血成分靶标及与少弱精子症相关的靶标信息。采用String数据库和Cytoscape软件构建五子衍宗丸入血成分-入血成分靶标-少弱精子症靶标网络,再根据网络拓扑结构特征值筛选核心靶标并明确其对应的入血成分并通过Systems Dock Web Site对预测结果进行分子对接验证。最后借助DAVID数据库对核心靶标进行生物学功能和KEGG通路富集分析。结果:鉴定了五子衍宗丸大鼠血中移行成分42个,网络药理分析共筛选到五子衍宗丸入血成分20个,核心靶标78个。其治疗少弱精子症可能主要涉及信号转导、分子功能、催化活性、内环境稳态、生物合成及代谢等生物学过程和神经活性配体-受体相互作用、钙信号、甾体激素生物合成、甘氨酸、丝氨酸及苏氨酸代谢等信号通路。结论:本研究初步阐明了五子衍宗丸的潜在药效物质基础,探讨了五子衍宗丸治疗少弱精子症的作用机制,为更进一步深入研究其药效物质及其药理机制提供了有益参考。展开更多
The title compound, [La（BTC）（H2O）6]n1 （H3BTC = benzene-1,3,5-tricarboxylic acid）, has been synthesized by the hydrothermal reaction of La（NO3）3·3H2O with H3BTC and Na2CO3, and its structure was determined...The title compound, [La（BTC）（H2O）6]n1 （H3BTC = benzene-1,3,5-tricarboxylic acid）, has been synthesized by the hydrothermal reaction of La（NO3）3·3H2O with H3BTC and Na2CO3, and its structure was determined by single-crystal X-ray diffraction. The crystal structure is of monoclinic, space group Cc with a = 11.5289（3）, b = 18.0383（7）, c = 7.3507（3） A, β= 119.5680（10）°, V = 1329.59（8）A^3, C9H15LaO12, Mr = 454.12, Z = 4, Dc = 2.269 g/cm^3,μ = 3.280 mm^-1, Flack parameter = 0.07（4）, F（000） = 888, R = 0.0316 and wR = 0.0774 for 1312 observed reflections（I〉 2σ（I））. Complex 1 features a one-dimensional （l-D） parallel ribbon-like structure. There are extensive hydrogen-bonding interactions involving coordinated water molecules and free carboxylate oxygen atoms. In addition, π-π interactions via benzoic multicarboxylate ligands are discussed. These non-covalent interactions lead to the formation of a 3-D framework.展开更多
The title complex, Zn（C24H13NO）2Cl21, has been synthesized by the reaction of zinc chloride with Schiff base ligand N-salicylidene-p-toluidine and its structure was determined by single-crystal X-ray diffraction. Th...The title complex, Zn（C24H13NO）2Cl21, has been synthesized by the reaction of zinc chloride with Schiff base ligand N-salicylidene-p-toluidine and its structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group Cc with a = 14.896（3）, b = 12.506（2）, c = 15.352（3） A,β = 114.711 （4）°, V = 2598.0（8） A^3, C28H26ZnCl2N2O2, Mr = 558.80, Z = 4, Dc = 1 .429 g/cm^3,μ = 1.179 mm^-1, Flack parameter = 0.027（19）, F（000） = 1152, R = 0.0709 and wR = 0.1041 for 3117 observed reflections （Ⅰ 〉 2σ（Ⅰ））. In complex 1, the center Zn ion is four-coordinated by two O atoms from two Schiff base ligands and two Cl atoms in a distorted tetrahedral geometry. Additionally, the thermal decomposition of complex 1 as well as its kinetic mechanisms and equations is studied under the non-isothermal integral and differential methods in air by TG-DTG curves.展开更多
In this paper,two compounds[Zn_(2)^(2+)(2,6-bis(4΄-pyridyl)-TTF)(TPA)_(2)^(2-)](1)and[Cd^(2+)(2,6(7)-bis(4΄-pyridyl)-TTF)(TPA)2-(H_(2)O)_(2)](TTF=tetrathiafulvalene,TPA=terephthalic acid)(2)were synthesized by using s...In this paper,two compounds[Zn_(2)^(2+)(2,6-bis(4΄-pyridyl)-TTF)(TPA)_(2)^(2-)](1)and[Cd^(2+)(2,6(7)-bis(4΄-pyridyl)-TTF)(TPA)2-(H_(2)O)_(2)](TTF=tetrathiafulvalene,TPA=terephthalic acid)(2)were synthesized by using solvothermal method and characterized by single-crystal X-ray.The purity of the two compounds was confirmed by their PXRD data.We also tested the photocurrent responses of these two compounds,and found they could generate photocurrent signal when exposed to light,but the photocurrent intensity of compound 2 is significantly greater than that of 1.From the crystal structure analysis,the possible reason for this phenomenon is that 2 has a more compact ligand arrangement than 1,leading to a higher carrier density and easier excitation.展开更多
Two new diaryquioxaline derivatives, C21H10N2S3Br2（1） and C21H10Br2 N2OS2（2）,have been successfully synthesized. These two compounds have been determined by single-crystal X-ray diffraction analyses. Compound 1 cr...Two new diaryquioxaline derivatives, C21H10N2S3Br2（1） and C21H10Br2 N2OS2（2）,have been successfully synthesized. These two compounds have been determined by single-crystal X-ray diffraction analyses. Compound 1 crystallizes in monoclinic system, space group P21/n with a = 12.7896（3）, b = 6.0613（2）, c = 26.1153（7） ?, β = 94.1810（10）°, V = 2018.（97） ?3, Z = 4,C21H10N2S3Br2, Mr = 546.32, Dc = 1.797 g/cm3 and F（000） = 1072. The final R = 0.0343 and wR =0.785 for 3585 observed reflections with I > 2σ（I）. Compound 2 crystallizes in monoclinic system,space group P21/n with a = 7.8638（4）, b = 14.3447（7）, c = 17.8936（8） ?, β = 96.6980（10）°, V =2004.69（17） ?3, Z = 4, C21H10Br2 N2OS2, Mr = 530.25, Dc = 1.757 g/cm3 and F（000） = 1040. The final R = 0.0988 and wR = 0.1108 for 4613 observed reflections with I > 2σ（I）. By combination of diarylquinoxaline core and a 1,3-dithiole-2-thione unit, compound 1 is used as "turn on"chemosensors for Hg2+ by making use of the aggregation-induced emission（AIE） feature of diarylquinoxaline core and the specific reaction of 1,3-dithiole-2-thione with Hg2+.展开更多
The title complex Zn（HL）（NCS）2 （C14H18N4OS2Zn, Mr = 387.81, HL = N-（3-dimethyl-aminopropyl）-salicylaldimine） has been synthesized by the reaction of ZnSO4·7H2O with the Schiff base N-（3-dimethylaminopro...The title complex Zn（HL）（NCS）2 （C14H18N4OS2Zn, Mr = 387.81, HL = N-（3-dimethyl-aminopropyl）-salicylaldimine） has been synthesized by the reaction of ZnSO4·7H2O with the Schiff base N-（3-dimethylaminopropyl）-salicylaldimine derived from the condensation reaction of 3-dimethylamino- 1-propylamine with salicyladehyde. It crystallizes in the monoclinic system, space group P21/n with a = 9.8360（8）, b = 14.930（1）, c = 12.277（1） A, β= 101.455（2）°, V= 1767.0（3） A 3, Z = 4, F（000） = 800, Dc= 1.458 g/cm^3 and ,μ（MoKα） = 1.631 mm^-1. The structure was refined to R = 0.0463 and wR = 0.1065 for 2681 observed reflections （1 〉 2σ（I））. Crystal analyses revealed that the Zn（Ⅱ） atom is coordinated by two nitrogen atoms of two NCS^-, and an oxygen atom as well as a nitrogen atom of amine from the neutral Schiff base ligand of N-（3-dimethyl-aminopropyl）-salicylaldimine to give a distorted tetrahedral geometry.展开更多
文摘目的:分析鉴定大鼠口服五子衍宗丸后的血中移行成分,并初步探讨其治疗少弱精子症的网络药理机制。方法:建立UPLC-ESI-LTQ-Orbitrap方法,分析五子衍宗丸的体内成分,鉴定其血中移行成分。随后利用Stitch、DrugBank、OMIM数据库分别获得药物入血成分靶标及与少弱精子症相关的靶标信息。采用String数据库和Cytoscape软件构建五子衍宗丸入血成分-入血成分靶标-少弱精子症靶标网络,再根据网络拓扑结构特征值筛选核心靶标并明确其对应的入血成分并通过Systems Dock Web Site对预测结果进行分子对接验证。最后借助DAVID数据库对核心靶标进行生物学功能和KEGG通路富集分析。结果:鉴定了五子衍宗丸大鼠血中移行成分42个,网络药理分析共筛选到五子衍宗丸入血成分20个,核心靶标78个。其治疗少弱精子症可能主要涉及信号转导、分子功能、催化活性、内环境稳态、生物合成及代谢等生物学过程和神经活性配体-受体相互作用、钙信号、甾体激素生物合成、甘氨酸、丝氨酸及苏氨酸代谢等信号通路。结论:本研究初步阐明了五子衍宗丸的潜在药效物质基础,探讨了五子衍宗丸治疗少弱精子症的作用机制,为更进一步深入研究其药效物质及其药理机制提供了有益参考。
基金This work was financially supported by the NNSF of China (No. 20173063), the State Key Basic Research and Development Plan of China (001CB108906) and the NSF of Fujian Province (E0020001).
文摘The title compound, [La（BTC）（H2O）6]n1 （H3BTC = benzene-1,3,5-tricarboxylic acid）, has been synthesized by the hydrothermal reaction of La（NO3）3·3H2O with H3BTC and Na2CO3, and its structure was determined by single-crystal X-ray diffraction. The crystal structure is of monoclinic, space group Cc with a = 11.5289（3）, b = 18.0383（7）, c = 7.3507（3） A, β= 119.5680（10）°, V = 1329.59（8）A^3, C9H15LaO12, Mr = 454.12, Z = 4, Dc = 2.269 g/cm^3,μ = 3.280 mm^-1, Flack parameter = 0.07（4）, F（000） = 888, R = 0.0316 and wR = 0.0774 for 1312 observed reflections（I〉 2σ（I））. Complex 1 features a one-dimensional （l-D） parallel ribbon-like structure. There are extensive hydrogen-bonding interactions involving coordinated water molecules and free carboxylate oxygen atoms. In addition, π-π interactions via benzoic multicarboxylate ligands are discussed. These non-covalent interactions lead to the formation of a 3-D framework.
文摘The title complex, Zn（C24H13NO）2Cl21, has been synthesized by the reaction of zinc chloride with Schiff base ligand N-salicylidene-p-toluidine and its structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group Cc with a = 14.896（3）, b = 12.506（2）, c = 15.352（3） A,β = 114.711 （4）°, V = 2598.0（8） A^3, C28H26ZnCl2N2O2, Mr = 558.80, Z = 4, Dc = 1 .429 g/cm^3,μ = 1.179 mm^-1, Flack parameter = 0.027（19）, F（000） = 1152, R = 0.0709 and wR = 0.1041 for 3117 observed reflections （Ⅰ 〉 2σ（Ⅰ））. In complex 1, the center Zn ion is four-coordinated by two O atoms from two Schiff base ligands and two Cl atoms in a distorted tetrahedral geometry. Additionally, the thermal decomposition of complex 1 as well as its kinetic mechanisms and equations is studied under the non-isothermal integral and differential methods in air by TG-DTG curves.
基金the Natural Science Foundation of Zhejiang Province(LY18B020016)Ningbo Science and Technology Innovation 2025(2018B10033)。
文摘In this paper,two compounds[Zn_(2)^(2+)(2,6-bis(4΄-pyridyl)-TTF)(TPA)_(2)^(2-)](1)and[Cd^(2+)(2,6(7)-bis(4΄-pyridyl)-TTF)(TPA)2-(H_(2)O)_(2)](TTF=tetrathiafulvalene,TPA=terephthalic acid)(2)were synthesized by using solvothermal method and characterized by single-crystal X-ray.The purity of the two compounds was confirmed by their PXRD data.We also tested the photocurrent responses of these two compounds,and found they could generate photocurrent signal when exposed to light,but the photocurrent intensity of compound 2 is significantly greater than that of 1.From the crystal structure analysis,the possible reason for this phenomenon is that 2 has a more compact ligand arrangement than 1,leading to a higher carrier density and easier excitation.
基金supported by the National Natural Science Foundation of China(21372136)
文摘Two new diaryquioxaline derivatives, C21H10N2S3Br2（1） and C21H10Br2 N2OS2（2）,have been successfully synthesized. These two compounds have been determined by single-crystal X-ray diffraction analyses. Compound 1 crystallizes in monoclinic system, space group P21/n with a = 12.7896（3）, b = 6.0613（2）, c = 26.1153（7） ?, β = 94.1810（10）°, V = 2018.（97） ?3, Z = 4,C21H10N2S3Br2, Mr = 546.32, Dc = 1.797 g/cm3 and F（000） = 1072. The final R = 0.0343 and wR =0.785 for 3585 observed reflections with I > 2σ（I）. Compound 2 crystallizes in monoclinic system,space group P21/n with a = 7.8638（4）, b = 14.3447（7）, c = 17.8936（8） ?, β = 96.6980（10）°, V =2004.69（17） ?3, Z = 4, C21H10Br2 N2OS2, Mr = 530.25, Dc = 1.757 g/cm3 and F（000） = 1040. The final R = 0.0988 and wR = 0.1108 for 4613 observed reflections with I > 2σ（I）. By combination of diarylquinoxaline core and a 1,3-dithiole-2-thione unit, compound 1 is used as "turn on"chemosensors for Hg2+ by making use of the aggregation-induced emission（AIE） feature of diarylquinoxaline core and the specific reaction of 1,3-dithiole-2-thione with Hg2+.
文摘The title complex Zn（HL）（NCS）2 （C14H18N4OS2Zn, Mr = 387.81, HL = N-（3-dimethyl-aminopropyl）-salicylaldimine） has been synthesized by the reaction of ZnSO4·7H2O with the Schiff base N-（3-dimethylaminopropyl）-salicylaldimine derived from the condensation reaction of 3-dimethylamino- 1-propylamine with salicyladehyde. It crystallizes in the monoclinic system, space group P21/n with a = 9.8360（8）, b = 14.930（1）, c = 12.277（1） A, β= 101.455（2）°, V= 1767.0（3） A 3, Z = 4, F（000） = 800, Dc= 1.458 g/cm^3 and ,μ（MoKα） = 1.631 mm^-1. The structure was refined to R = 0.0463 and wR = 0.1065 for 2681 observed reflections （1 〉 2σ（I））. Crystal analyses revealed that the Zn（Ⅱ） atom is coordinated by two nitrogen atoms of two NCS^-, and an oxygen atom as well as a nitrogen atom of amine from the neutral Schiff base ligand of N-（3-dimethyl-aminopropyl）-salicylaldimine to give a distorted tetrahedral geometry.
