Hyperglycemia is frequently accompanying with hyperlipidemia. To explore the potent drugs with dual-activity and dual-site effects that could reduce blood glucose and blood lipid at the same time, fibrate group with l...Hyperglycemia is frequently accompanying with hyperlipidemia. To explore the potent drugs with dual-activity and dual-site effects that could reduce blood glucose and blood lipid at the same time, fibrate group with lipid-lowering effect on the 9th position of berberine（BBR） was introduced using the drug design combination principle and the multi-target collaborative treatment method, Moreover, the molecular structure of BBR was modified, and six 9-substituted derivatives of BBR were designed and synthesized, among which, five compotmds have never been reported before. In addition, the molecular structttres of these derivatives were identified using liquid chromato- graphy-mass spectrometry（LC-MS）, IH nuclear n^tgnetic resonance（1H NMR） and 13C NMR, respectively. Fu^her- more, the microwave irradiation experimental technique was applied in the synthesis reaction using the novel micro- wave synthesizer, which accelerated the reaction rate, enhanced the reaction yield, reduced the reaction by-products, and simplified the post-processing steps. In the meantime, the 9-position regioselective demethylation of BBR was explored through quantum chemical calculation during the synthesis of berberrubine. The computations were consistent with the experimental results, which contributed to deducing the mechanism of its selective methylation.展开更多
Chemical reaction possibility was described quantitatively for the case of nitrotriazolam preparation with 2-clonazepam by using the data of two quantum chemical reactivity indices: net electrophilicity index and Wibe...Chemical reaction possibility was described quantitatively for the case of nitrotriazolam preparation with 2-clonazepam by using the data of two quantum chemical reactivity indices: net electrophilicity index and Wiberg bond order. Furthennore, relevant reaction mechanism was derived from tlie aspect of quantum chemistry. The results show that the indices used can quantitatively explain the chemical reactivity and reaction mechanism of the nitrotriazolam preparation. To validate the universal applicability of the proposed approach, the authors continued to use the quantum chemical reactivity indices to describe some classic chemical reactions, expecting to predict major issues related to physical organic chemistry, such as new chemical reactions and their mechanisms.展开更多
文摘Hyperglycemia is frequently accompanying with hyperlipidemia. To explore the potent drugs with dual-activity and dual-site effects that could reduce blood glucose and blood lipid at the same time, fibrate group with lipid-lowering effect on the 9th position of berberine（BBR） was introduced using the drug design combination principle and the multi-target collaborative treatment method, Moreover, the molecular structure of BBR was modified, and six 9-substituted derivatives of BBR were designed and synthesized, among which, five compotmds have never been reported before. In addition, the molecular structttres of these derivatives were identified using liquid chromato- graphy-mass spectrometry（LC-MS）, IH nuclear n^tgnetic resonance（1H NMR） and 13C NMR, respectively. Fu^her- more, the microwave irradiation experimental technique was applied in the synthesis reaction using the novel micro- wave synthesizer, which accelerated the reaction rate, enhanced the reaction yield, reduced the reaction by-products, and simplified the post-processing steps. In the meantime, the 9-position regioselective demethylation of BBR was explored through quantum chemical calculation during the synthesis of berberrubine. The computations were consistent with the experimental results, which contributed to deducing the mechanism of its selective methylation.
文摘Chemical reaction possibility was described quantitatively for the case of nitrotriazolam preparation with 2-clonazepam by using the data of two quantum chemical reactivity indices: net electrophilicity index and Wiberg bond order. Furthennore, relevant reaction mechanism was derived from tlie aspect of quantum chemistry. The results show that the indices used can quantitatively explain the chemical reactivity and reaction mechanism of the nitrotriazolam preparation. To validate the universal applicability of the proposed approach, the authors continued to use the quantum chemical reactivity indices to describe some classic chemical reactions, expecting to predict major issues related to physical organic chemistry, such as new chemical reactions and their mechanisms.
