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. Author manuscript; available in PMC: 2008 Sep 25.
Published in final edited form as: J Am Chem Soc. 2006 Jun 28;128(25):8310–8319. doi: 10.1021/ja061216p

Table 2.

Computed and experimental homonuclear J-coupling constants (in Hz) for compounds 1-3. The coupling constants were calculated using a karplus type equation proposed by Haasnoot et.al. (reference 48) over the entire 5-ns trajectory from MD simulations of ligands in a box of TIP3P water molecules. The values in the parentheses indicate the experimental values.

1 2 3
JHb-H1 1.5 (1.5)
JH1-H2 6.2 (7.5) 5.0 (6.3) JHa-H1 7.9 (7.6)
JH2-H3 6.3 (4.8) 6.2 (5.1) JH1-H2 7.5 (6.2)
JH3-H4 4.8 (4.1) 4.8 (4.3) JH2-H3 5.9 (5.6)
JH4-H5 5.1 (6.3) 5.0 (6.1) JH3-H4 5.2 (5.6)
JH5-H1 7.0 (7.0) 8.0 (7.9) JH4-Ha 7.6 (7.6)
JH4-Hb 6.0 (5.7)