After the geometry optimizations at the B3LYP/6-31＋G（d,p） level, the NMR calculations of a series of 9,10-dihydrophenanthrene analogues have been carried out by GIAO method at the HF/6-31＋G（d） level. The calcula...After the geometry optimizations at the B3LYP/6-31＋G（d,p） level, the NMR calculations of a series of 9,10-dihydrophenanthrene analogues have been carried out by GIAO method at the HF/6-31＋G（d） level. The calculated ^13C NMR chemical shifts are in agreement with the observed values. By a series of linear correlation equations （δpred = a ＋ bδcal.c） of the ^13C chemical shifts, accurate prediction of ^13C chemical shifts was achieved for the new 9,10- dihydrophenanthrene compound, for which the predicted ^13C NMR chemical shifts are in quite good agreement with the experimental values. The linear correlation between δpred and δexptl is excellent, and the square of correlation coefficient, r^2, is up to 0.9973. The maximum absolute difference between δpred and δexptl, △δ, is 4.5 ppm, and the rms error between δpred and δexpt is 2.55 ppm. In the meantime, according to the theoretical predicted result, we could confirm that the new 9,10-dihydrophenanthrene analogue is erianthridin （2,7-dihydroxy-3,4-dimethoxy-9,10-dihydro- phenanthrene）.展开更多
The present study was designed to identify bioactive compounds similar to those isolated from Dendrobium genus from its relative specie Eria bambusifolia. Compounds 1–10 were isolated and purified using silica gel, M...The present study was designed to identify bioactive compounds similar to those isolated from Dendrobium genus from its relative specie Eria bambusifolia. Compounds 1–10 were isolated and purified using silica gel, MCI CHP-20 gel, Sephadex LH-20, and Lichroprep RP-18 chromatography methods. Their structures were elucidated by means of extensive spectroscopic analyses. The cytotoxicity of these compounds against five human cancer cell lines was tested. Erathrins A and B(1 and 2) were new compounds, and compound 1 represented a novel carbon framework having a phenanthrene-phenylpropane unit with a dioxane moiety. Moreover, compound 1 showed selective cytotoxic activity against HL-60 cells(IC_(50) = 14.50 μmol×L^(–1)). These results provided a basis for future development of these agents as anticancer lead compounds.展开更多
基金supported by the Scientific Research Foundation of Department of Education of Yunnan Province (No. 2010Z035)
文摘After the geometry optimizations at the B3LYP/6-31＋G（d,p） level, the NMR calculations of a series of 9,10-dihydrophenanthrene analogues have been carried out by GIAO method at the HF/6-31＋G（d） level. The calculated ^13C NMR chemical shifts are in agreement with the observed values. By a series of linear correlation equations （δpred = a ＋ bδcal.c） of the ^13C chemical shifts, accurate prediction of ^13C chemical shifts was achieved for the new 9,10- dihydrophenanthrene compound, for which the predicted ^13C NMR chemical shifts are in quite good agreement with the experimental values. The linear correlation between δpred and δexptl is excellent, and the square of correlation coefficient, r^2, is up to 0.9973. The maximum absolute difference between δpred and δexptl, △δ, is 4.5 ppm, and the rms error between δpred and δexpt is 2.55 ppm. In the meantime, according to the theoretical predicted result, we could confirm that the new 9,10-dihydrophenanthrene analogue is erianthridin （2,7-dihydroxy-3,4-dimethoxy-9,10-dihydro- phenanthrene）.
基金supported by the National Natural Science Foundation of China(grant No.30860346)Yunnan Province Basic Research in Social Development Program(grant No.2009CC018)
文摘The present study was designed to identify bioactive compounds similar to those isolated from Dendrobium genus from its relative specie Eria bambusifolia. Compounds 1–10 were isolated and purified using silica gel, MCI CHP-20 gel, Sephadex LH-20, and Lichroprep RP-18 chromatography methods. Their structures were elucidated by means of extensive spectroscopic analyses. The cytotoxicity of these compounds against five human cancer cell lines was tested. Erathrins A and B(1 and 2) were new compounds, and compound 1 represented a novel carbon framework having a phenanthrene-phenylpropane unit with a dioxane moiety. Moreover, compound 1 showed selective cytotoxic activity against HL-60 cells(IC_(50) = 14.50 μmol×L^(–1)). These results provided a basis for future development of these agents as anticancer lead compounds.
