S-c-CA (acetate) (C27 H30 O10)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 514.5211
This is of the category: b-5 Dimers
Concentration: 16 mg/ml (Source: Sally Ralph)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.53 | 4 |
| C2 | AcMe | 20.92 | 4 |
| C3 | AcMe | 21.11 | 4 |
| C21 | B | 50.62 | 1 |
| C4 | OMe | 56.18 | 4 |
| C5 | OMe | 56.31 | 4 |
| C6 | OMe | 56.31 | 4 |
| C9 | BG | 65.26 | 1 |
| C14 | G | 65.43 | 1 |
| C25 | A | 88.44 | 1 |
| C12 | A2 | 102.65 | 1 |
| C13 | A6 | 102.65 | 1 |
| C11 | B2 | 110.87 | 1 |
| C10 | B6 | 115.42 | 1 |
| C7 | BB | 121.44 | 1 |
| C20 | B5 | 127.51 | 1 |
| C27 | A4 | 128.68 | 1 |
| C18 | B1 | 130.85 | 1 |
| C8 | BA | 134.33 | 1 |
| C19 | A1 | 135.97 | 1 |
| C22 | B3 | 144.53 | 1 |
| C26 | B4 | 148.26 | 1 |
| C23 | A3 | 152.43 | 1 |
| C24 | A5 | 152.43 | 1 |
| C15 | AcC=O | 168.69 | 4 |
| C16 | AcC=O | 170.79 | 4 |
| C17 | AcC=O | 170.93 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.25 | 4 |
| C2 | AcMe | 20.74 | 4 |
| C3 | AcMe | 20.82 | 4 |
| C21 | B | 51.37 | 1 |
| C4 | OMe | 56.54 | 4 |
| C5 | OMe | 56.54 | 4 |
| C6 | OMe | 56.54 | 4 |
| C9 | BG | 65.50 | 1 |
| C14 | G | 65.96 | 1 |
| C25 | A | 88.76 | 1 |
| C12 | A2 | 103.51 | 1 |
| C13 | A6 | 103.51 | 1 |
| C11 | B2 | 112.38 | 1 |
| C10 | B6 | 116.34 | 1 |
| C7 | BB | 122.36 | 1 |
| C20 | B5 | 129.03 | 1 |
| C27 | A4 | 129.52 | 1 |
| C18 | B1 | 131.70 | 1 |
| C8 | BA | 134.67 | 1 |
| C19 | A1 | 140.50 | 1 |
| C22 | B3 | 145.55 | 1 |
| C26 | B4 | 149.28 | 1 |
| C23 | A3 | 153.40 | 1 |
| C24 | A5 | 153.40 | 1 |
| C15 | AcC=O | 168.57 | 4 |
| C16 | AcC=O | 170.75 | 4 |
| C17 | AcC=O | 170.94 | 4 |
| H64 | G1 | 4.48 | 1 |
| H65 | G2 | 4.37 | 1 |
| H58 | BG | 4.67 | 1 |
| H59 | BG | 4.67 | 1 |
| H67 | A | 5.59 | 1 |
| H56 | BB | 6.25 | 1 |
| H57 | BA | 6.65 | 1 |
| H62 | A2 | 6.84 | 1 |
| H63 | A2 | 6.84 | 1 |
| H61 | B2 | 7.05 | 4 |
| H60 | B6 | 7.07 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.13 | 4 |
| C2 | AcMe | 20.57 | 4 |
| C3 | AcMe | 20.73 | 4 |
| C21 | B | 49.37 | 1 |
| C4 | OMe | 55.84 | 4 |
| C5 | OMe | 56.00 | 4 |
| C6 | OMe | 56.00 | 4 |
| C9 | BG | 64.51 | 1 |
| C14 | G | 64.47 | 1 |
| C25 | A | 87.46 | 1 |
| C12 | A2 | 102.86 | 1 |
| C13 | A6 | 102.86 | 1 |
| C11 | B2 | 111.11 | 1 |
| C10 | B6 | 115.24 | 1 |
| C7 | BB | 121.46 | 1 |
| C20 | B5 | 127.98 | 1 |
| C27 | A4 | 127.74 | 1 |
| C18 | B1 | 130.22 | 1 |
| C8 | BA | 133.46 | 1 |
| C19 | A1 | 138.92 | 1 |
| C22 | B3 | 143.90 | 1 |
| C26 | B4 | 147.49 | 1 |
| C23 | A3 | 151.77 | 1 |
| C24 | A5 | 151.77 | 1 |
| C15 | AcC=O | 168.02 | 4 |
| C16 | AcC=O | 170.13 | 4 |
| C17 | AcC=O | 170.28 | 4 |