Lignin_cw_compound_2022 (C38 H42 O13)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 706.73228
This is of the category: Trimers
Concentration: Saturated (Source: Stephane Quideau)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | A4AcMe | 20.63 | 1 |
| C3 | GAcMe | 20.73 | 1 |
| C2 | CGAcMe | 20.98 | 1 |
| C1 | BGAcMe | 20.98 | 1 |
| C7 | A3OMe | 55.73 | 1 |
| C5 | B3OMe | 55.91 | 1 |
| C6 | C3OMe | 55.94 | 1 |
| C23 | G | 63.37 | 1 |
| C19 | CG | 65.08 | 1 |
| C18 | BG | 65.12 | 1 |
| C38 | A | 80.17 | 1 |
| C37 | B | 81.92 | 1 |
| C21 | C2 | 109.94 | 1 |
| C20 | B2 | 110.11 | 1 |
| C22 | A2 | 111.29 | 1 |
| C16 | C5 | 116.41 | 1 |
| C15 | B5 | 118.92 | 1 |
| C13 | C6 | 119.49 | 1 |
| C12 | B6 | 119.77 | 1 |
| C14 | A6 | 119.79 | 1 |
| C9 | CB | 121.69 | 1 |
| C8 | BB | 122.03 | 1 |
| C17 | A5 | 122.50 | 1 |
| C29 | C1 | 130.61 | 1 |
| C28 | B1 | 131.55 | 1 |
| C11 | CA | 133.92 | 1 |
| C10 | BA | 134.02 | 1 |
| C30 | A1 | 136.80 | 1 |
| C31 | A4 | 139.53 | 1 |
| C33 | C4 | 147.45 | 1 |
| C32 | B4 | 147.47 | 1 |
| C35 | C3 | 150.18 | 1 |
| C34 | B3 | 150.90 | 1 |
| C36 | A3 | 151.09 | 1 |
| C27 | A4AcC=O | 168.76 | 1 |
| C26 | AGAcC=O | 170.76 | 1 |
| C24 | DGAcC=O | 170.83 | 1 |
| C25 | CGAcC=O | 170.83 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | A4AcMe | 20.44 | 1 |
| C3 | GAcMe | 20.62 | 1 |
| C2 | CGAcMe | 20.76 | 1 |
| C1 | BGAcMe | 20.78 | 1 |
| C7 | A3OMe | 56.23 | 1 |
| C5 | B3OMe | 56.23 | 1 |
| C6 | C3OMe | 56.39 | 1 |
| C23 | G | 63.56 | 1 |
| C19 | CG | 65.37 | 1 |
| C18 | BG | 65.37 | 1 |
| C38 | A | 80.85 | 1 |
| C37 | B | 81.74 | 1 |
| C21 | C2 | 111.16 | 1 |
| C20 | B2 | 111.32 | 1 |
| C22 | A2 | 112.74 | 1 |
| C16 | C5 | 117.41 | 1 |
| C15 | B5 | 119.23 | 1 |
| C13 | C6 | 120.45 | 1 |
| C12 | B6 | 120.50 | 1 |
| C14 | A6 | 120.51 | 1 |
| C9 | CB | 122.99 | 1 |
| C8 | BB | 123.18 | 1 |
| C17 | A5 | 123.26 | 1 |
| C29 | C1 | 131.73 | 1 |
| C28 | B1 | 132.34 | 1 |
| C11 | CA | 134.22 | 1 |
| C10 | BA | 134.22 | 1 |
| C30 | A1 | 137.52 | 1 |
| C31 | A4 | 140.65 | 1 |
| C33 | C4 | 148.20 | 1 |
| C32 | B4 | 148.66 | 1 |
| C35 | C3 | 151.43 | 1 |
| C34 | B3 | 151.91 | 1 |
| C36 | A3 | 152.12 | 1 |
| C27 | A4AcC=O | 168.85 | 1 |
| C26 | AGAcC=O | 170.72 | 1 |
| C24 | DGAcC=O | 170.74 | 1 |
| C25 | CGAcC=O | 170.77 | 1 |
| H93 | AA | 5.62 | 1 |
| H92 | AB | 4.87 | 1 |
| H90 | AG1 | 4.45 | 1 |
| H91 | AG2 | 4.53 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | A4AcMe | 20.33 | 1 |
| C3 | GAcMe | 20.42 | 1 |
| C2 | CGAcMe | 20.70 | 1 |
| C1 | BGAcMe | 20.70 | 1 |
| C7 | A3OMe | 55.59 | 1 |
| C5 | B3OMe | 55.64 | 1 |
| C6 | C3OMe | 55.78 | 1 |
| C23 | G | 62.39 | 1 |
| C19 | CG | 64.39 | 1 |
| C18 | BG | 64.39 | 1 |
| C38 | A | 78.68 | 1 |
| C37 | B | 79.56 | 1 |
| C21 | C2 | 110.15 | 1 |
| C20 | B2 | 110.21 | 1 |
| C22 | A2 | 111.87 | 1 |
| C16 | C5 | 115.81 | 1 |
| C15 | B5 | 117.06 | 1 |
| C13 | C6 | 119.43 | 1 |
| C12 | B6 | 119.48 | 1 |
| C14 | A6 | 119.50 | 1 |
| C9 | CB | 122.12 | 1 |
| C8 | BB | 122.19 | 1 |
| C17 | A5 | 122.38 | 1 |
| C29 | C1 | 130.12 | 1 |
| C28 | B1 | 130.51 | 1 |
| C11 | CA | 133.00 | 1 |
| C10 | BA | 133.00 | 1 |
| C30 | A1 | 136.19 | 1 |
| C31 | A4 | 138.88 | 1 |
| C33 | C4 | 146.38 | 1 |
| C32 | B4 | 146.99 | 1 |
| C35 | C3 | 149.75 | 1 |
| C34 | B3 | 150.09 | 1 |
| C36 | A3 | 150.45 | 1 |
| C27 | A4AcC=O | 168.34 | 1 |
| C26 | AGAcC=O | 170.07 | 1 |
| C24 | DGAcC=O | 170.10 | 1 |
| C25 | CGAcC=O | 170.12 | 1 |