S-b-SA (acetate) (C30 H36 O13)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 604.59904
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: 134 mg/ml (Source: Sally Ralph)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.46 | 4 |
| C2 | AcMe | 20.76 | 4 |
| C3 | AcMe | 20.99 | 4 |
| C4 | AcMe | 21.07 | 4 |
| C5 | OMe | 56.02 | 4 |
| C6 | OMe | 56.02 | 4 |
| C7 | OMe | 56.17 | 4 |
| C8 | OMe | 56.17 | 4 |
| C16 | G | 62.76 | 1 |
| C11 | BG | 64.92 | 1 |
| C28 | A | 74.25 | 1 |
| C27 | B | 80.93 | 1 |
| C14 | A2 | 103.69 | 1 |
| C15 | A6 | 103.69 | 1 |
| C12 | B2 | 103.95 | 1 |
| C13 | B6 | 103.95 | 1 |
| C9 | BB | 122.95 | 1 |
| C29 | A4 | 128.49 | 1 |
| C21 | B1 | 132.41 | 1 |
| C10 | BA | 134.07 | 1 |
| C22 | A1 | 135.37 | 1 |
| C30 | B4 | 135.53 | 1 |
| C25 | A3 | 151.93 | 1 |
| C26 | A5 | 151.93 | 1 |
| C23 | B3 | 153.22 | 1 |
| C24 | B5 | 153.22 | 1 |
| C17 | AcC=O | 168.57 | 4 |
| C18 | AcC=O | 169.57 | 4 |
| C19 | AcC=O | 170.82 | 4 |
| C20 | AcC=O | 170.82 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.26 | 4 |
| C2 | AcMe | 20.63 | 4 |
| C3 | AcMe | 20.80 | 4 |
| C4 | AcMe | 20.93 | 4 |
| C5 | OMe | 56.39 | 4 |
| C6 | OMe | 56.39 | 4 |
| C7 | OMe | 56.49 | 4 |
| C8 | OMe | 56.49 | 4 |
| C16 | G | 63.28 | 1 |
| C11 | BG | 65.25 | 1 |
| C28 | A | 75.29 | 1 |
| C27 | B | 81.56 | 1 |
| C14 | A2 | 104.52 | 1 |
| C15 | A6 | 104.52 | 1 |
| C12 | B2 | 104.60 | 1 |
| C13 | B6 | 104.60 | 1 |
| C9 | BB | 124.09 | 1 |
| C29 | A4 | 129.32 | 1 |
| C21 | B1 | 133.30 | 1 |
| C10 | BA | 134.36 | 1 |
| C22 | A1 | 136.46 | 1 |
| C30 | B4 | 136.62 | 1 |
| C25 | A3 | 153.02 | 1 |
| C26 | A5 | 153.02 | 1 |
| C23 | B3 | 154.14 | 1 |
| C24 | B5 | 154.14 | 1 |
| C17 | AcC=O | 168.51 | 4 |
| C18 | AcC=O | 169.95 | 4 |
| C19 | AcC=O | 170.68 | 4 |
| C20 | AcC=O | 170.74 | 4 |
| H44 | AcMe | 3.81 | 4 |
| H45 | AcMe | 3.81 | 4 |
| H46 | AcMe | 3.81 | 4 |
| H47 | AcMe | 3.81 | 4 |
| H48 | AcMe | 3.81 | 4 |
| H49 | AcMe | 3.81 | 4 |
| H52 | AcMe | 3.85 | 4 |
| H51 | AcMe | 3.85 | 4 |
| H50 | AcMe | 3.85 | 4 |
| H54 | AcMe | 3.85 | 4 |
| H53 | AcMe | 3.85 | 4 |
| H55 | AcMe | 3.85 | 4 |
| H77 | G2 | 4.19 | 1 |
| H76 | G1 | 4.43 | 1 |
| H70 | BG | 4.68 | 1 |
| H71 | BG | 4.68 | 1 |
| H79 | A | 6.07 | 1 |
| H78 | B | 4.74 | 1 |
| H75 | A6 | 3.78 | 1 |
| H73 | B6 | 3.78 | 1 |
| H74 | A2 | 6.80 | 1 |
| H72 | B2 | 6.80 | 1 |
| H68 | BB | 6.33 | 1 |
| H69 | BA | 6.63 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.04 | 4 |
| C2 | AcMe | 20.29 | 4 |
| C3 | AcMe | 20.62 | 4 |
| C4 | AcMe | 20.62 | 4 |
| C5 | OMe | 55.73 | 4 |
| C6 | OMe | 55.73 | 4 |
| C7 | OMe | 55.86 | 4 |
| C8 | OMe | 55.84 | 4 |
| C16 | G | 62.07 | 1 |
| C11 | BG | 64.16 | 1 |
| C28 | A | 73.84 | 1 |
| C27 | B | 79.98 | 1 |
| C14 | A2 | 103.20 | 1 |
| C15 | A6 | 103.20 | 1 |
| C12 | B2 | 103.53 | 1 |
| C13 | B6 | 103.53 | 1 |
| C9 | BB | 123.32 | 1 |
| C29 | A4 | 127.47 | 1 |
| C21 | B1 | 131.88 | 1 |
| C10 | BA | 132.96 | 1 |
| C22 | A1 | 134.40 | 1 |
| C30 | B4 | 135.19 | 1 |
| C25 | A3 | 151.44 | 1 |
| C26 | A5 | 151.44 | 1 |
| C23 | B3 | 152.58 | 1 |
| C24 | B5 | 152.58 | 1 |
| C17 | AcC=O | 167.91 | 4 |
| C18 | AcC=O | 169.24 | 4 |
| C19 | AcC=O | 169.86 | 4 |
| C20 | AcC=O | 170.00 | 4 |