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. 2021 May 19;19(5):281. doi: 10.3390/md19050281

Figure 6.

Figure 6

Experimental ECD spectrum of 24 in MeCN compared with the Boltzmann-weighted CAM-B3LYP/TZVP PCM/MeCN ECD spectrum of (3S,4R,9S,13S,16S,27S)-24. Level of optimization: ωB97X/TZVP PCM/MeCN. Bars represent the rotatory strength values of the lowest-energy conformer.