NMR data for LY335979 and the metabolite LY389551 ( II)
| Position2-a | Chemical Shift (δ)2-b | ||
|---|---|---|---|
| LY335979 | LY3895512-c | LY3895512-d | |
| ppm | |||
| 2 | 9.04 (d, 5.2) | 8.60 (d, 6.4) | 8.62 (d, 6.1) |
| 3 | 7.97 (t, 8.4, 5.6) | 7.49 (dd)2-e | 7.50 (dd)2-e |
| 4 | 9.38 (d, 8.5) | 8.47 (d, 8.8) | 8.48 (d, 8.6) |
| 6 | 2-f | 2-g | 7.17 (d)2-h |
| 7 | 8.05 (t, 8.4) | 7.81 (t, 8.5) | 7.82 (t, 8.5) |
| 8 | 7.77 (d, 8.5) | 8.08 (d, 9.2) | 8.09 (d, 8.9) |
↵2-a Numbers refer to positions on the quinoline ring only.
↵2-b Chemical shift values (δ) are followed by the apparent splitting patterns (d, dd, or t) and apparent coupling constants (Hz). The spectra were recorded with a 1.64-sec acquisition time and processed with 1.0-Hz Lorentzian line broadening, followed by zero-filling in the time domain, resulting in a final digital resolution of 0.3 Hz.
↵2-c LY389551 generated with the high-CYP3A human liver microsomal preparation.
↵2-d LY389551 standard analyzed using the same conditions as for the LY389551 metabolite.
↵2-e Unresolved doublet of doublets.
↵2-f Doublet located at δ7.21–7.31 underneath dibenzosuberane resonances.
↵2-g Doublet located at δ7.17–7.24 underneath dibenzosuberane resonances.
↵2-h Chemical shift taken from a WET gradient COSY experiment (see Materials and Methods).