TABLE 1
1H NMR assignments for SR141716A (a) and its metabolite Ma4 (reference: TMS)
A | E | B | D | C | J | L,P | M,O | R | S | U | W | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| a | 2.86 | 2.86 | 1.75 | 1.75 | 1.43 | 2.36 | 7.05 | 7.24 | 7.29 | 7.31 | 7.43 | 7.63 |
| 4H | 4H | 4H | 4H | 2H | 3H | 2H | 2H | 1H | 1H | 1H | 1H | |
| m | m | m | m | m | s | d | d | dd | dd | dd JS,U = 2.0 Hz | br-s | |
| J = 8.8 Hz | J = 8.8 Hz | JR,S = 8.4 Hz | JR,S = 8.4 Hz | JR,U = 0.6 Hz | (D2O exchangeable) | |||||||
| JR,U = 0.6 Hz | JS,U = 2.0 Hz | |||||||||||
| M a 4 | 3.11 | 4.26 | 1.75 | 1.93 | 1.50 | 2.27 | 6.98 | 7.18 | 7.21 | 7.23 | 7.34 | 7.92 |
| 1H | 1H | 2H | 1H | 1H | 3H | 2H | 2H | 1H | 1H | 1H | 1H | |
| m | m | m | m | m | s | d | d | dd | dd | dd | br-s | |
| 2.81 | 2.08 | 1.62 | J = 8.8 Hz | J = 8.8 Hz | JR,S = 8.4 Hz | JR,S = 8.4 Hz | JS,U = 2.0 Hz | (D2O exchangeable) | ||||
| 1H | 1H | 1H | JR,U = 0.6 Hz | JS,U = 2.0 Hz | JR,U = 0.6 Hz | |||||||
|
| m |
|
| m | m |
|
|
|
|
|
|
|
-
br-s, broad singlet; d, doublet; dd, doublet of doublets; J, coupling constant; m, multiplet, s, singlet.