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. Author manuscript; available in PMC: 2008 Feb 15.
Published in final edited form as: Bioorg Med Chem. 2006 Nov 29;15(4):1749–1770. doi: 10.1016/j.bmc.2006.11.037

Table 5.

Characteristics of rigid submolecules of the polyphenols and their contributions to antioxidant activity in the DPPH assay system*

Submolecule RX HX Wjl Submolecule RX HX Wjl Submolecule RX HX Wjl
graphic file with name nihms17160t8.jpg 27.90 1.55 0.70 graphic file with name nihms17160t9.jpg 27.90 1.55 −0.07 CH3-X 71.40
113.5
78.64
2.42
2.03
2.64
−0.35
−0.35
−0.35
graphic file with name nihms17160t10.jpg 27.90 1.55 0.61 graphic file with name nihms17160t11.jpg 76.21
79.25
44.53
43.01
41.49
43.01
42.98
41.49
49.01
−4.20
−5.06
0.76
0.82
0.87
1.57
0.41
1.62
0.80
−0.08
−0.13
−0.34
−0.46
−0.49
−0.58
−0.66
−0.72
−0.77
graphic file with name nihms17160t12.jpg 24.86
26.38
29.42
27.90
1.66
1.60
1.50
1.55
−0.35
−0.41
−0.56
−0.53
graphic file with name nihms17160t13.jpg 24.86 1.66 0.48 graphic file with name nihms17160t14.jpg 43.01 1.58 −0.51
graphic file with name nihms17160t15.jpg 26.38 1.60 0.39 graphic file with name nihms17160t16.jpg 27.90 1.55 −0.10 graphic file with name nihms17160t17.jpg 43.01 1.57 −0.63
graphic file with name nihms17160t18.jpg 26.38 1.60 0.16 graphic file with name nihms17160t19.jpg 77.73
44.53
44.53
−4.25
1.51
0.76
−0.16
−0.85
−1.31
graphic file with name nihms17160t20.jpg 43.01
44.56
36.53
0.82
0.76
2.37
−0.88
−1.00
−1.35
graphic file with name nihms17160t21.jpg 27.90 1.55 0.09 graphic file with name nihms17160t22.jpg 39.97 1.68 −0.28 graphic file with name nihms17160t23.jpg 44.53 0.76 −1.05
graphic file with name nihms17160t24.jpg 26.38 1.60 0.07 graphic file with name nihms17160t25.jpg 74.13
27.90
2.03
1.55
−0.32
−0.86
graphic file with name nihms17160t26.jpg 35.01 2.42 −1.16
graphic file with name nihms17160t27.jpg 27.90 1.55 26.38 1.60 0.00 graphic file with name nihms17160t28.jpg 27.90 1.55 33.57 −6.03 −0.50
graphic file with name nihms17160t29.jpg 38.18 1.95 5.51 0.61 −0.01 graphic file with name nihms17160t30.jpg 24.86 1.66 33.57 −6.03 −0.55
graphic file with name nihms17160t31.jpg 27.90 1.55 5.51 −0.07 −0.20 graphic file with name nihms17160t32.jpg 27.90 1.55 33.57 −6.03 −0.62
graphic file with name nihms17160t33.jpg 85.95 0.21 5.51 −0.07 −0.29 graphic file with name nihms17160t34.jpg 24.86 1.66 33.57 −6.03 −0.55
Submolecule RX HX RY HY Rz Hx Wjl
graphic file with name nihms17160t35.jpg 45.97 1.30 5.51 −0.07 5.51 −0.07 −0.50
graphic file with name nihms17160t36.jpg 7.03 −0.74 33.04 1.75 44.86 −0.07 −0.96
*

Submolecules with one (X), two (X and Y), and three (X, Y, and Z) substitutions are represented separately.