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中文摘要：
在研究天然产物绝对构型的过程中，筛选了系列绝对构型未鉴定的化合物，在B3LYP／aug—CC—pVDZ／／B3LYP／6．31G（d）水平上计算了它们的旋光和碳谱数据．结果表明，计算结果与实验数值十分符合，从而鉴定出了这些化合物的绝对构型．另外，根据计算结果和早期实验报告更正了1个化合物的碳谱化学位移．
英文摘要：
Optical rotation and 13C NMR computations for five natural products, vidalenolone （1）, 2-（3-di- hydroxy-3-methylbutyl） benzene-l, 4-dio] （ 2 ）, 5,6,7,7a （S） -tetrahydro-2-hydroxy-1 - （p-hydroxyphenyl） -3 H- pyrolizin-3-one （ 3 ）, 3,4-dihydro-4,8-dihydroxy-6-methoxy-7-methyl-1 （2H） -naphthalenone （ 4 ） and 6- （ R ） - （ 4 ＇-oxopentyl ） -5,6-dihydro-2H-pyran-2-one （ 5 ）, were performed at the B3 LYP/aug-cc-pVDZ//B3 LYP/6- 31 G （d） levels for assigning their absolute configurations. The computational results matched the experimental results well. One compound＇s ^13C NMR chemical shifts were corrected based on the computational ^13C NMR results and earliest reoorts.
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