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. 2018 Aug 23;8(52):29967–29975. doi: 10.1039/c8ra06297h

Experimental and calculated 1H and 13C NMR chemical shifts (ppm) of compound 11.

graphic file with name c8ra06297h-u3.jpg
Atom δ Exp11A δ Calc11A δ Calc11B Atom δ Exp11A δ Calc11A δ Calc11B
C-1 184.1 202.0 181.5 H-3 7.34 7.50 7.29
C-2 172.2 179.8 185.5 H-4 7.35 7.54 7.51
C-3 118.2 117.1 138.3 H-5 7.19 7.34 7.07
C-4 137.9 142.0 140.4 H-6 — — —
C-5 133.0 134.3 131.1 H-7 8.62 9.32 8.27
C-6 156.5 161.1 163.3 H-8 2.88 2.94 2.91
C-7 144.0 152.8 135.2 H3-9 1.27 1.47 1.51
C-8 39.0 47.8 47.7 H3-10 1.27 1.51 1.44
C-9 23.1 26.4 24.0 OH or SH 9.47 11.46 4.10
C-10 23.1 25.4 28.1