Vanillin-a-G-b-CA (C34 H36 O12)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 636.64244
This is of the category: Trimers
Concentration: 6 mg/ml (Source: Sally Ralph)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | A4AcMe | 20.74 | 1 |
| C2 | GAcMe | 20.82 | 1 |
| C1 | BGAcMe | 21.10 | 1 |
| C4 | OMe | 55.84 | 4 |
| C5 | OMe | 56.09 | 4 |
| C6 | OMe | 56.13 | 4 |
| C20 | G | 63.12 | 1 |
| C15 | BG | 65.17 | 1 |
| C34 | A | 79.98 | 1 |
| C33 | B | 82.11 | 1 |
| C16 | B2 | 109.93 | 1 |
| C17 | C2 | 110.29 | 1 |
| C18 | A2 | 111.14 | 1 |
| C13 | C5 | 114.77 | 1 |
| C12 | B5 | 119.31 | 1 |
| C11 | A6 | 119.46 | 1 |
| C9 | B6 | 119.93 | 1 |
| C7 | BB | 122.39 | 1 |
| C14 | A5 | 122.94 | 1 |
| C10 | C6 | 126.32 | 1 |
| C25 | C1 | 130.99 | 1 |
| C24 | B1 | 132.03 | 1 |
| C8 | BA | 133.93 | 1 |
| C26 | A1 | 136.05 | 1 |
| C27 | A4 | 139.89 | 1 |
| C28 | B4 | 147.31 | 1 |
| C31 | C3 | 150.68 | 1 |
| C32 | A3 | 151.13 | 1 |
| C30 | B3 | 151.43 | 1 |
| C29 | C4 | 152.81 | 1 |
| C23 | A4AcC=O | 168.86 | 1 |
| C21 | GAcC=O | 170.82 | 4 |
| C22 | GAcC=O | 170.95 | 4 |
| C19 | CA | 190.96 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | A4AcMe | 20.46 | 1 |
| C2 | GAcMe | 20.62 | 1 |
| C1 | BGAcMe | 20.80 | 1 |
| C4 | OMe | 56.24 | 4 |
| C5 | OMe | 56.29 | 4 |
| C6 | OMe | 56.51 | 4 |
| C20 | G | 63.32 | 1 |
| C15 | BG | 65.38 | 1 |
| C34 | A | 80.55 | 1 |
| C33 | B | 81.82 | 1 |
| C16 | B2 | 111.36 | 1 |
| C17 | C2 | 111.36 | 1 |
| C18 | A2 | 112.68 | 1 |
| C13 | C5 | 115.94 | 1 |
| C12 | B5 | 119.62 | 1 |
| C11 | A6 | 120.33 | 1 |
| C9 | B6 | 120.53 | 1 |
| C7 | BB | 123.35 | 1 |
| C14 | A5 | 123.53 | 1 |
| C10 | C6 | 126.04 | 1 |
| C25 | C1 | 132.08 | 1 |
| C24 | B1 | 132.61 | 1 |
| C8 | BA | 134.20 | 1 |
| C26 | A1 | 136.78 | 1 |
| C27 | A4 | 140.85 | 1 |
| C28 | B4 | 148.54 | 1 |
| C31 | C3 | 151.58 | 1 |
| C32 | A3 | 152.02 | 1 |
| C30 | B3 | 152.28 | 1 |
| C29 | C4 | 153.36 | 1 |
| C23 | A4AcC=O | 168.87 | 1 |
| C21 | GAcC=O | 170.77 | 1 |
| C22 | GAcC=O | 170.77 | 1 |
| C19 | CA | 191.26 | 1 |
| H48 | AcMe | 1.91 | 4 |
| H49 | AcMe | 1.91 | 4 |
| H47 | AcMe | 1.91 | 4 |
| H50 | AcMe | 2.03 | 4 |
| H51 | AcMe | 2.03 | 4 |
| H52 | AcMe | 2.03 | 4 |
| H54 | AcMe | 2.07 | 4 |
| H53 | AcMe | 2.07 | 4 |
| H55 | AcMe | 2.07 | 4 |
| H57 | OMe | 3.81 | 4 |
| H58 | OMe | 3.81 | 4 |
| H56 | OMe | 3.81 | 4 |
| H59 | OMe | 3.83 | 4 |
| H60 | OMe | 3.83 | 4 |
| H61 | OMe | 3.83 | 4 |
| H64 | OMe | 3.97 | 4 |
| H63 | OMe | 3.97 | 4 |
| H62 | OMe | 3.97 | 4 |
| H79 | G1 | 4.45 | 1 |
| H80 | G2 | 4.56 | 1 |
| H73 | BG | 4.67 | 1 |
| H74 | B | 4.91 | 1 |
| H82 | A | 5.84 | 1 |
| H65 | BB | 6.27 | 1 |
| H66 | BA | 6.63 | 1 |
| H67 | B6 | 6.93 | 1 |
| H70 | B5 | 7.01 | 1 |
| H72 | A5 | 7.03 | 1 |
| H69 | A6 | 7.14 | 1 |
| H75 | B2 | 7.15 | 1 |
| H71 | C5 | 7.15 | 1 |
| H77 | A2 | 7.36 | 1 |
| H68 | C6 | 7.39 | 1 |
| H76 | C2 | 7.46 | 1 |
| H78 | CA | 9.81 | 1 |