Skip to main content

Table 9 Experimental (in CDCl3), predicted (δpred) 13C and 1H chemical shifts (ppm) and calculated GIAO/B3LYP/6-31 + G(d,p) isotropic magnetic shielding tensors (σcalc) for (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

1H δexp (CDCl3) CDCl3 Gas phase 13C CDCl3 Gas phase
δpred σcalc δpred σcalc δpred σcalc δpred σcalc
H18 7.36 7.42 23.9144 7.20 24.1513 C1 115.85 62.9668 116.66 62.1766
H19 7.36 7.46 23.8777 7.22 24.1263 C2 117.49 61.3681 117.18 61.6766
H21 2.42 2.66 28.8984 2.63 28.9317 C3 111.81 66.8779 111.47 67.2105
H22 2.42 2.39 29.1857 2.34 29.2393 C4 127.41 51.7495 125.56 53.5485
H23 2.42 2.21 29.3704 2.14 29.4509 C5 111.58 67.1015 111.27 67.4047
H24 7.21 7.40 23.9349 7.15 24.2029 C6 112.70 66.0193 112.14 66.5622
H25 7.39 7.41 23.9272 7.24 24.1070 C7 129.24 49.9746 127.65 51.5188
H26 7.96 8.13 23.1789 8.01 23.3020 C8 106.14 72.3815 106.55 71.98
H28 4.07 4.08 27.4169 3.92 27.5850 C9 15.45 160.332 16.03 159.7719
H29 4.07 4.02 27.4732 3.92 27.5830 C10 106.20 72.3198 104.77 73.708
H30 7.24 7.25 24.0981 6.95 24.4081 C11 134.84 44.5441 135.63 43.7844
H32 7.28 7.33 24.0134 7.10 24.2574 C13 149.18 30.6419 146.48 33.261
H33 7.10 7.10 24.2534 6.93 24.4260 C14 110.11 68.5299 109.42 69.2007
       C15 107.00 71.5493 105.72 72.7857
       C16 109.94 68.6951 109.65 68.9804
       C17 99.92 78.414 100.35 77.9959