Lignin_cw_compound_2061 (C43 H40 O12)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 748.7705
This is of the category: Tetramers
Concentration: Saturated (Source: John Ralph Lab)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C4AcMe | 21.08 | 1 |
| C1 | D4AcMe | 21.08 | 1 |
| C36 | B | 50.45 | 1 |
| C4 | A3OMe | 55.97 | 1 |
| C3 | A4OMe | 56.00 | 1 |
| C5 | B3OMe | 56.13 | 1 |
| C22 | BG | 65.31 | 1 |
| C26 | G | 65.56 | 1 |
| C42 | A | 88.94 | 1 |
| C25 | A2 | 109.53 | 1 |
| C24 | B2 | 110.96 | 1 |
| C19 | A5 | 111.26 | 1 |
| C23 | B6 | 115.41 | 1 |
| C20 | DB | 117.59 | 1 |
| C21 | CB | 118.21 | 1 |
| C14 | A6 | 118.94 | 1 |
| C6 | BB | 121.34 | 1 |
| C15 | D3 | 122.14 | 3 |
| C16 | D5 | 122.14 | 3 |
| C17 | C3 | 122.19 | 1 |
| C18 | C5 | 122.19 | 1 |
| C35 | B5 | 127.79 | 1 |
| C10 | C2 | 129.21 | 3 |
| C11 | C6 | 129.21 | 3 |
| C8 | D2 | 129.42 | 3 |
| C9 | D6 | 129.42 | 3 |
| C31 | B1 | 130.66 | 1 |
| C29 | D1 | 131.92 | 1 |
| C30 | C1 | 132.16 | 1 |
| C32 | A1 | 132.96 | 1 |
| C7 | BA | 134.47 | 1 |
| C13 | CA | 143.91 | 1 |
| C12 | DA | 144.39 | 1 |
| C39 | B3 | 144.53 | 1 |
| C43 | B4 | 148.45 | 1 |
| C38 | A3 | 149.36 | 1 |
| C34 | C4 | 152.21 | 1 |
| C33 | D4 | 152.36 | 1 |
| C41 | CG | 166.47 | 1 |
| C40 | DG | 166.61 | 1 |
| C28 | C4C=O | 168.97 | 1 |
| C27 | D4C=O | 169.01 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C4AcMe | 20.94 | 1 |
| C1 | D4AcMe | 20.94 | 1 |
| C36 | B | 51.21 | 1 |
| C4 | A3OMe | 56.08 | 1 |
| C3 | A4OMe | 56.14 | 1 |
| C5 | B3OMe | 56.41 | 1 |
| C22 | BG | 65.71 | 1 |
| C26 | G | 66.15 | 1 |
| C42 | A | 89.17 | 1 |
| C25 | A2 | 110.97 | 1 |
| C24 | B2 | 112.28 | 1 |
| C19 | A5 | 112.63 | 1 |
| C23 | B6 | 116.35 | 1 |
| C20 | DB | 118.61 | 1 |
| C21 | CB | 119.01 | 1 |
| C14 | A6 | 119.53 | 1 |
| C6 | BB | 122.17 | 1 |
| C15 | D3 | 123.23 | 3 |
| C16 | D5 | 123.23 | 3 |
| C17 | C3 | 123.23 | 1 |
| C18 | C5 | 123.23 | 1 |
| C35 | B5 | 129.17 | 1 |
| C10 | C2 | 130.16 | 3 |
| C11 | C6 | 130.16 | 3 |
| C8 | D2 | 130.21 | 3 |
| C9 | D6 | 130.21 | 3 |
| C31 | B1 | 131.47 | 1 |
| C29 | D1 | 132.77 | 1 |
| C30 | C1 | 132.91 | 1 |
| C32 | A1 | 134.41 | 1 |
| C7 | BA | 134.99 | 1 |
| C13 | CA | 144.43 | 1 |
| C12 | DA | 144.79 | 1 |
| C39 | B3 | 145.42 | 1 |
| C43 | B4 | 149.44 | 1 |
| C38 | A3 | 150.45 | 1 |
| C34 | C4 | 153.46 | 1 |
| C33 | D4 | 153.53 | 1 |
| C41 | CG | 166.80 | 1 |
| C40 | DG | 166.80 | 1 |
| C28 | C4C=O | 169.45 | 1 |
| C27 | D4C=O | 169.45 | 1 |
| H57 | AcMe | 2.26 | 4 |
| H56 | AcMe | 2.26 | 4 |
| H58 | AcMe | 2.26 | 4 |
| H60 | AcMe | 2.26 | 4 |
| H59 | AcMe | 2.26 | 4 |
| H64 | AcMe | 2.26 | 4 |
| H67 | A3OMe | 3.76 | 1 |
| H66 | A3OMe | 3.76 | 1 |
| H65 | A3OMe | 3.76 | 1 |
| H64 | A4OMe | 3.76 | 1 |
| H63 | A4OMe | 3.76 | 1 |
| H62 | A4OMe | 3.76 | 1 |
| H69 | B3OMe | 3.88 | 1 |
| H68 | B3OMe | 3.88 | 1 |
| H70 | B3OMe | 3.88 | 1 |
| H94 | B | 3.88 | 1 |
| H92 | G1 | 4.48 | 2 |
| H93 | G2 | 4.61 | 2 |
| H87 | BG | 4.81 | 2 |
| H88 | BG | 4.81 | 2 |
| H95 | A | 5.61 | 1 |
| H71 | BB | 6.32 | 1 |
| H84 | A5 | 6.43 | 1 |
| H85 | DB | 6.50 | 1 |
| H86 | CB | 6.54 | 1 |
| H77 | BA | 6.71 | 1 |
| H79 | A6 | 7.00 | 1 |
| H91 | A2 | 7.08 | 1 |
| H90 | B2 | 7.08 | 1 |
| H89 | B6 | 7.11 | 1 |
| H82 | C3 | 7.185 | 3 |
| H83 | C5 | 7.185 | 3 |
| H80 | D3 | 7.185 | 3 |
| H81 | D5 | 7.185 | 3 |
| H73 | D2 | 7.68 | 1 |
| H74 | D6 | 7.68 | 1 |
| H78 | CA | 7.70 | 1 |
| H75 | C2 | 7.72 | 3 |
| H76 | C6 | 7.72 | 3 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C4AcMe | 20.76 | 1 |
| C1 | D4AcMe | 20.76 | 1 |
| C36 | B | 49.36 | 1 |
| C4 | A3OMe | 55.50 | 1 |
| C3 | A4OMe | 55.50 | 1 |
| C5 | B3OMe | 55.76 | 1 |
| C22 | BG | 64.66 | 1 |
| C26 | G | 64.98 | 1 |
| C42 | A | 87.72 | 1 |
| C25 | A2 | 110.11 | 1 |
| C24 | B2 | 111.18 | 1 |
| C19 | A5 | 111.77 | 1 |
| C23 | B6 | 115.30 | 1 |
| C20 | DB | 117.65 | 1 |
| C21 | CB | 118.01 | 1 |
| C14 | A6 | 118.65 | 1 |
| C6 | BB | 121.32 | 1 |
| C15 | D3 | 122.24 | 3 |
| C16 | D5 | 122.24 | 3 |
| C17 | C3 | 122.28 | 1 |
| C18 | C5 | 122.28 | 1 |
| C35 | B5 | 128.02 | 1 |
| C10 | C2 | 129.49 | 3 |
| C11 | C6 | 129.49 | 3 |
| C8 | D2 | 129.53 | 3 |
| C9 | D6 | 129.53 | 3 |
| C31 | B1 | 130.01 | 1 |
| C29 | D1 | 131.47 | 1 |
| C30 | C1 | 131.62 | 1 |
| C32 | A1 | 132.74 | 1 |
| C7 | BA | 133.72 | 1 |
| C13 | CA | 143.59 | 1 |
| C12 | DA | 143.81 | 1 |
| C39 | B3 | 143.87 | 1 |
| C43 | B4 | 147.67 | 1 |
| C38 | A3 | 148.81 | 1 |
| C34 | C4 | 151.99 | 1 |
| C33 | D4 | 152.03 | 1 |
| C41 | CG | 165.84 | 1 |
| C40 | DG | 165.87 | 1 |
| C28 | C4C=O | 168.87 | 1 |
| C27 | D4C=O | 168.87 | 1 |