TABLE 4.
ATQ in its equilibrium geometry, as determined by the Sybyl force field in the mechanics module of Spartana
| Descriptorb | Value |
|---|---|
| Strain energy (kcal/mol) | 4.9 |
| r (Å) | |
| C3Q-centroid of cyclohexyl | 3.0 |
| C3Q-centroid of phenyl | 7.3 |
| C3Q-C1′ | 5.9 |
| C4-centroid of phenyl | 3.0 |
| ∠ (°) | |
| C1-C2-C3 | 110.5 |
| C2-C3-C4 | 110.4 |
| C3-C4-C5 | 110.8 |
| C4-C5-C6 | 110.4 |
| C5-C6-C1 | 110.5 |
| C6-C1-C2 | 111.1 |
| θ(°) | |
| C2Q-C3Q-C1-H | 180.0 |
| C2′-C1′-C4-H | 180.0 |
a
A Q is suffixed to each locant of the naphthoquinone rings to distinguish it from the locant bearing the same numeral but referring to the substituent.
b
Measurements are reported for the C3Q substituent, which is the focus of the structure-activity analysis, rather than for the naphthoquinone rings.