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Figure 9 | Journal of Cheminformatics

Figure 9

From: Blind trials of computer-assisted structure elucidation software

Figure 9

Example 1: a single-blind challenge [22] elucidated using StrucEluc version 7. The molecular connectivity diagram (MCD) in the left panel consolidates the data from the MF and the spectral data into a single diagram. The blue, green and black lines represent the connectivities extracted from a1H-1H COSY, 1H-13C HMBC spectra and user fragments, respectively. The dashed lines indicate ambiguity in the assignment of the correlations. The carbon atom colors dictate the hybridization state of the atom: blue, pink and black represent sp3, sp2 and sp/sp2/sp3, respectively. The right panel exhibits the most probable candidate with assigned13C chemical shifts.

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