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. Author manuscript; available in PMC: 2014 Sep 2.
Published in final edited form as: J Med Chem. 2011 Mar 10;54(7):2266–2281. doi: 10.1021/jm1014296

Table 3.

Correlation between Predicted and Observed Coupling Constants for 29

graphic file with name nihms618140t1.jpg
between H7–H8b H7–H8a H7–H6b H7–H6a H6b–H5 H6a–H5
29-exo
dihedral angle (°) 164 47 154 37 14 104
calcd 3J (Hz) 10.2 6.1 8.9 7.6 9.7 1.9
observed 3J (Hz) 8.5 5.5 8.3 6.3 10 3.6
29-endo ax. conf.
dihedral angle (°) 38 80 33 87 18 101
Calcd 3J (Hz) 5 1.3 5.9 1.3 9.4 1.6
29-endo eq. conf.
dihedral angle (°) 44 159 46 165 35 155
calcd 3J (Hz) 6.6 9.5 6.3 10.4 7.3 10.5
average calcd 29-endo eq. and –ax. conf. 3J (Hz) 5.8 5.4 6.1 5.9 8.4 6.1
observed 3J (Hz) 6.2 4.6 5.6 5 9.5 6