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Among them, the configuration of compounds III12 and III20 were confirmed by X-ray single crystal diffraction.
To secure unambiguous confirmation of the absolute configuration of compounds 1a and 1b, the ECD calculation at the B3LYP/6-31G** B3LYP/6-31G**sian 03 program package was carried out, which provided vindication of their configuration [10].
The anomeric configuration of compounds 4 and 5 has been found to be β according to the measured coupling constants between H-1 and H-2 (J1, 2~6.3 Hz).
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A ROESY experiment determined the relative configuration of compound 1.
The relative configuration of compound 1 was established by interpretation of the ROESY spectrum.
Therefore, the structure and relative configuration of compound 1 was determined.
The absolute configuration of compound 1 was determined by experimental and calculated circular dichroism spectra.
The relative configuration of compound 1 was determined on the basis of a ROESY experiment (Fig. 1).
The absolute configuration of compound 1 was assigned on the basis of CD method and chemical evidence.
The structures of new compounds were elucidated by interpretation of spectroscopic data, and the relative configuration of compound 1 was further characterized by X-ray crystallographic analyses.
Thus, the absolute configuration of compound 1a was determined to be 2S,7S-evodiakine, as well as that of 1b was revealed as 2R,7R-evodiakine2R,7R-evodiakine
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