The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The...The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The results showed that the contributions of steric and electrostatic fields to the activity were 47.5% and 52.5%, respectively. The coefficient q2 of cross validation and the relation coefficient r2 of non-cross validation for the model established by the study were 0.628 and 0.971, respectively, its F value was 133.840 and the standard deviation was 0.109. These values indicated that the model might have a good predictability. The contour maps of the model will give the basis on the structure modification.展开更多
合成了一种具有深的HOMO(-6.15 e V)分子轨道和高三线态能级(T_1,2.82 e V)的新型化合物10-(2-螺-9,9'-氧杂蒽芴基)吩噻嗪(SFXPz)。因其宽的能带结构(E_g,4.22 e V)和深的HOMO能级而有望制备高效蓝色有机电致磷光器件。热重分析和...合成了一种具有深的HOMO(-6.15 e V)分子轨道和高三线态能级(T_1,2.82 e V)的新型化合物10-(2-螺-9,9'-氧杂蒽芴基)吩噻嗪(SFXPz)。因其宽的能带结构(E_g,4.22 e V)和深的HOMO能级而有望制备高效蓝色有机电致磷光器件。热重分析和差热扫描曲线表明,该化合物具有良好的热稳定性(T_d,259℃)和高的形态稳定性(T_g,206℃)。完全相互分离的HOMO和LUMO轨道有利于阻止分子内能量反转。SFXPz的紫外吸收峰分别位于230,260,292和310 nm左右;其荧光光谱两个发射峰分别位于311,324 nm左右。此外,该化合物的分子结构经LC-MS、~1H NMR和^(13)C NMR进行了详细表征。展开更多
目的研究交趾黄檀Dalbergia cochinchinensis Pierre ex Laness的新黄酮类成分及其抗H9c2心肌细胞缺氧/复氧损伤活性。方法交趾黄檀70%乙醇提取物采用硅胶、Sephadex LH-20、反相制备HPLC进行分离纯化,根据理化性质及波谱数据鉴定所得...目的研究交趾黄檀Dalbergia cochinchinensis Pierre ex Laness的新黄酮类成分及其抗H9c2心肌细胞缺氧/复氧损伤活性。方法交趾黄檀70%乙醇提取物采用硅胶、Sephadex LH-20、反相制备HPLC进行分离纯化,根据理化性质及波谱数据鉴定所得化合物的结构。采用CCK-8法检测其对H9c2心肌细胞的活性及对H9c2细胞缺氧/复氧损伤的保护作用,并分析其构效关系。结果从中分离得到12个化合物,分别鉴定为阔叶黄檀酚(1)、5-O-methyllatifolin(2)、mimosifoliol(3)、5-O-methydalbergiphenol(4)、dalbergiphenol(5)、cearoin(6)、2,4-dihydroxy-5-methoxy-benzophenone(7)、2-hydroxy-4,5-dimethoxybenzophenone(8)、melannoin(9)、2,2′,5-trihydroxy-4-methoxybenzophenone(10)、黄檀素(11)、4-甲氧基黄檀醌(12)。黄檀酚及黄檀内酯类化合物对H9c2细胞毒性较小,黄檀酚类化合物抗H9c2心肌细胞缺氧/复氧损伤活性较强。结论化合物8为新天然产物,化合物4、9为首次从该植物中分离得到。黄檀酚类化合物可能是抗H9c2细胞缺氧/复氧损伤的主要新黄酮类成分。展开更多
文摘The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The results showed that the contributions of steric and electrostatic fields to the activity were 47.5% and 52.5%, respectively. The coefficient q2 of cross validation and the relation coefficient r2 of non-cross validation for the model established by the study were 0.628 and 0.971, respectively, its F value was 133.840 and the standard deviation was 0.109. These values indicated that the model might have a good predictability. The contour maps of the model will give the basis on the structure modification.
基金supported by the National Key Research and Development Program of China(2021YFA1500700)National Natural Science Foundation of China(22033002,22173018)Fundamental Research Funds for the Central Universities。
文摘合成了一种具有深的HOMO(-6.15 e V)分子轨道和高三线态能级(T_1,2.82 e V)的新型化合物10-(2-螺-9,9'-氧杂蒽芴基)吩噻嗪(SFXPz)。因其宽的能带结构(E_g,4.22 e V)和深的HOMO能级而有望制备高效蓝色有机电致磷光器件。热重分析和差热扫描曲线表明,该化合物具有良好的热稳定性(T_d,259℃)和高的形态稳定性(T_g,206℃)。完全相互分离的HOMO和LUMO轨道有利于阻止分子内能量反转。SFXPz的紫外吸收峰分别位于230,260,292和310 nm左右;其荧光光谱两个发射峰分别位于311,324 nm左右。此外,该化合物的分子结构经LC-MS、~1H NMR和^(13)C NMR进行了详细表征。
文摘目的研究交趾黄檀Dalbergia cochinchinensis Pierre ex Laness的新黄酮类成分及其抗H9c2心肌细胞缺氧/复氧损伤活性。方法交趾黄檀70%乙醇提取物采用硅胶、Sephadex LH-20、反相制备HPLC进行分离纯化,根据理化性质及波谱数据鉴定所得化合物的结构。采用CCK-8法检测其对H9c2心肌细胞的活性及对H9c2细胞缺氧/复氧损伤的保护作用,并分析其构效关系。结果从中分离得到12个化合物,分别鉴定为阔叶黄檀酚(1)、5-O-methyllatifolin(2)、mimosifoliol(3)、5-O-methydalbergiphenol(4)、dalbergiphenol(5)、cearoin(6)、2,4-dihydroxy-5-methoxy-benzophenone(7)、2-hydroxy-4,5-dimethoxybenzophenone(8)、melannoin(9)、2,2′,5-trihydroxy-4-methoxybenzophenone(10)、黄檀素(11)、4-甲氧基黄檀醌(12)。黄檀酚及黄檀内酯类化合物对H9c2细胞毒性较小,黄檀酚类化合物抗H9c2心肌细胞缺氧/复氧损伤活性较强。结论化合物8为新天然产物,化合物4、9为首次从该植物中分离得到。黄檀酚类化合物可能是抗H9c2细胞缺氧/复氧损伤的主要新黄酮类成分。
