Figure 5
From: Blind trials of computer-assisted structure elucidation software
CID#9843671 (C 17 H 14 O 6 ), a compound identified through dereplication using experimental13C chemical shifts. The search was performed using the PubChem library [13] containing13C chemical shifts predicted using ACD/CNMR Predictor [21]. Chemical shift differences greater than 2 ppm are highlighted in red.
