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. 2017 Apr 4;22(4):579. doi: 10.3390/molecules22040579

Table 3.

NMR predictions for reigoisomers and tautomer compounds.

graphic file with name molecules-22-00579-i001.jpg

Label Experimental (δ, DMSO-d6) In Silico (δ, DMSO-d6)
1H-NMR 13C-NMR 1H-NMR 13C-NMR
a b a b a b c d a b c d
1 --- --- --- --- --- --- 6.89 7.13 --- --- --- ---
2 --- 158.05 159.58 --- --- --- --- 163.58 166.01 161.77 158.55
3 --- --- --- --- --- --- --- --- --- --- --- ---
4 7.93 7.97 114.67 118.04 6.75 7.52 7.54 7.18 120.50 121.30 121.08 119.48
5 7.87 --- 140.14 138.70 --- 8.57 8.60 --- 152.59 148.66 149.48 152.78
6 --- 7.95 109.32 113.38 8.38 --- --- 8.44 121.72 125.74 126.13 121.83
7 7.19 7.20 107.06 103.48 8.74 8.10 8.29 8.71 107.17 106.15 108.73 109.66
8 --- --- 141.88 141.88 --- --- --- --- 145.53 140.09 138.02 144.21
9 --- --- 142.81 149.73 --- --- --- --- 151.13 157.75 183.91 151.70
10 7.03 7.03 --- --- 5.54 5.82 3.81 5.77 --- --- --- ---
11 4.83 4.87 44.87 44.72 4.30 4.31 4.25 3.74 50.92 50.93 49.35 48.10
12 --- --- 165.93 166.08 --- --- --- --- 173.12 173.57 172.21 169.12
13 8.73 8.78 --- --- 5.15 5.32 4.98 4.61 --- --- --- ---
14 4.32 4.33 42.41 42.39 4.61 4.62 4.60 4.77 48.44 48.56 47.53 48.10
1′ --- --- 138.77 134.31 --- --- --- --- 145.57 144.75 147.96 147.03
2′ 7.23–7.36 127.20 127.15 7.48 7.50 7.44 7.63 135.56 135.36 135.06 134.90
3′ 7.23–7.36 127.20 128.19 7.64 7.63 7.75 7.69 134.15 134.59 134.90 134.12
4′ 7.23–7.36 126.79 127.13 7.62 7.61 7.70 7.68 134.88 134.92 133.23 134.04
5′ 7.23–7.36 127.20 128.19 7.63 7.62 7.63 7.74 134.30 134.11 134.47 134.53
6′ 7.23–7.36 127.20 127.15 7.50 7.46 7.72 7.47 135.25 135.38 136.46 135.65