TABLE 1.
NMR data of [U-13C8]2-hydroxycyclohepta-1,4,6-triene-1-formyl-CoA (VII)
Coupling constants were observed in the one-dimensional 13C NMR spectrum (coupling partners are in parentheses). ND, not determined due to signal overlap; d, doublet; dd, double-doublet; t, pseudo-triplet; qua, pseudo-quartet; m, multiplet. The compound was enzymatically synthesized from [U-13C8]phenylacetyl-CoA. Note that in the table the C-atom numbering is according to Fig. 4 and not to nomenclature, meaning that e.g. the hydroxy group at position C3 represents C2 (2-hydroxy-) according to nomenclature.
| Position | Chemical shifts |
Coupling constant | Correlations observed in |
|||
|---|---|---|---|---|---|---|
| 1H (HSQC) | 13C | HSQC | HSQC-TOCSY | INADEQUATE | ||
| ppm | Hz | |||||
| 1 | 194.9 (d) | 61 (2) | ||||
| 2 | 110.1 (qua) | 62 (1, 3, 8) | 8 | |||
| 3 | 166.4 (dd) | 44 (4), 69 (2) | ||||
| 4 | 2.67 | 33.9 (t) | 42 (3, 5) | 4 | 4, 5, 6 | |
| 5 | 5.5 | 119.7 (dd) | 38 (4), 67 (6) | 5 | 4, 5, 6, 7, 8 | 6 |
| 6 | 6.21 | 128.3 (m) | ND | 6 | 4, 5, 6, 7, 8 | 5 |
| 7 | 6.35 | 124.9 (m) | ND | 7 | 6, 7, 8 | 8 |
| 8 | 6.87 | 129.3 (m) | ND | 8 | 5, 6, 7, 8 | 7, 2 |