Lignin_cw_compound_2012 (C28 H32 O11)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 544.54708
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: Saturated (Source: Stephane Quideau)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | A4AcMe | 20.64 | 1 |
| C4 | AAcMe | 20.74 | 1 |
| C2 | GAcMe | 20.99 | 1 |
| C1 | BGAcMe | 20.99 | 1 |
| C6 | A3OMe | 55.80 | 1 |
| C5 | B3OMe | 55.91 | 1 |
| C16 | G | 62.53 | 1 |
| C13 | BG | 65.07 | 1 |
| C28 | A | 73.70 | 1 |
| C27 | B | 80.17 | 1 |
| C14 | B2 | 110.24 | 1 |
| C15 | A2 | 111.94 | 1 |
| C11 | B5 | 119.11 | 1 |
| C10 | A6 | 119.65 | 1 |
| C9 | B6 | 119.80 | 1 |
| C7 | BB | 122.23 | 1 |
| C12 | A5 | 122.60 | 1 |
| C21 | B1 | 131.86 | 1 |
| C8 | BA | 133.85 | 1 |
| C22 | A1 | 135.28 | 1 |
| C23 | A4 | 139.78 | 1 |
| C24 | B4 | 147.23 | 1 |
| C25 | B3 | 150.98 | 1 |
| C26 | A3 | 151.02 | 1 |
| C19 | A4AcC=O | 168.80 | 1 |
| C20 | AAcC=O | 169.49 | 1 |
| C18 | GAcC=O | 170.76 | 1 |
| C17 | BGAcC=O | 170.83 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | A4AcMe | 20.45 | 1 |
| C4 | AAcMe | 20.59 | 1 |
| C2 | GAcMe | 20.77 | 1 |
| C1 | BGAcMe | 20.85 | 1 |
| C6 | A3OMe | 56.25 | 1 |
| C5 | B3OMe | 56.27 | 1 |
| C16 | G | 62.98 | 1 |
| C13 | BG | 65.34 | 1 |
| C28 | A | 74.49 | 1 |
| C27 | B | 80.27 | 1 |
| C14 | B2 | 111.38 | 1 |
| C15 | A2 | 112.73 | 1 |
| C11 | B5 | 119.36 | 1 |
| C10 | A6 | 120.39 | 1 |
| C9 | B6 | 120.48 | 1 |
| C7 | BB | 123.37 | 1 |
| C12 | A5 | 123.35 | 1 |
| C21 | B1 | 132.63 | 1 |
| C8 | BA | 134.12 | 1 |
| C22 | A1 | 136.59 | 1 |
| C23 | A4 | 140.79 | 1 |
| C24 | B4 | 148.27 | 1 |
| C25 | B3 | 151.98 | 1 |
| C26 | A3 | 152.11 | 1 |
| C19 | A4AcC=O | 168.90 | 1 |
| C20 | AAcC=O | 169.88 | 1 |
| C18 | GAcC=O | 170.74 | 1 |
| C17 | BGAcC=O | 170.74 | 1 |
| H45 | GAcMe | 1.93 | 1 |
| H43 | GAcMe | 1.93 | 1 |
| H44 | GAcMe | 1.93 | 1 |
| H42 | BGAcMe | 2.02 | 1 |
| H41 | BGAcMe | 2.02 | 1 |
| H40 | BGAcMe | 2.02 | 1 |
| H51 | AAcMe | 2.07 | 1 |
| H50 | AAcMe | 2.07 | 1 |
| H49 | AAcMe | 2.07 | 1 |
| H47 | A4AcMe | 2.21 | 1 |
| H46 | A4AcMe | 2.21 | 1 |
| H48 | A4AcMe | 2.21 | 1 |
| H55 | A3OMe | 3.82 | 1 |
| H56 | A3OMe | 3.82 | 1 |
| H57 | A3OMe | 3.82 | 1 |
| H53 | B3OMe | 3.85 | 1 |
| H52 | B3OMe | 3.85 | 1 |
| H54 | B3OMe | 3.85 | 1 |
| H68 | G1 | 4.22 | 1 |
| H69 | G2 | 4.36 | 1 |
| H64 | BG | 4.66 | 1 |
| H65 | BG | 4.66 | 1 |
| H70 | B | 4.85 | 1 |
| H71 | A | 6.06 | 1 |
| H58 | BB | 6.26 | 1 |
| H59 | BA | 6.62 | 1 |
| H60 | B6 | 6.93 | 1 |
| H62 | B5 | 6.97 | 1 |
| H63 | A5 | 7.02 | 1 |
| H61 | A6 | 7.05 | 1 |
| H66 | B2 | 7.13 | 1 |
| H67 | A2 | 7.25 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C3 | A4AcMe | 20.39 | 1 |
| C4 | AAcMe | 20.47 | 1 |
| C2 | GAcMe | 20.69 | 1 |
| C1 | BGAcMe | 20.75 | 1 |
| C6 | A3OMe | 55.72 | 1 |
| C5 | B3OMe | 55.78 | 1 |
| C16 | G | 61.92 | 1 |
| C13 | BG | 64.43 | 1 |
| C28 | A | 73.07 | 1 |
| C27 | B | 78.29 | 1 |
| C14 | B2 | 110.40 | 1 |
| C15 | A2 | 111.69 | 1 |
| C11 | B5 | 117.51 | 1 |
| C10 | A6 | 119.37 | 1 |
| C9 | B6 | 119.56 | 1 |
| C7 | BB | 122.48 | 1 |
| C12 | A5 | 122.58 | 1 |
| C21 | B1 | 130.93 | 1 |
| C8 | BA | 132.96 | 1 |
| C22 | A1 | 135.34 | 1 |
| C23 | A4 | 139.11 | 1 |
| C24 | B4 | 146.63 | 1 |
| C25 | B3 | 150.32 | 1 |
| C26 | A3 | 150.60 | 1 |
| C19 | A4AcC=O | 168.51 | 1 |
| C20 | AAcC=O | 169.33 | 1 |
| C18 | GAcC=O | 170.12 | 1 |
| C17 | BGAcC=O | 170.21 | 1 |