Lignin_cw_compound_2076 (C27 H28 O9)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 496.50582
This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
Concentration: Saturated (Source: John Ralph Lab)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | B3OMe | 55.82 | 1 |
| C2 | OMe | 56.31 | 1 |
| C3 | OMe | 56.31 | 1 |
| C16 | G | 63.19 | 1 |
| C26 | A | 74.70 | 1 |
| C24 | B | 86.09 | 1 |
| C14 | A2 | 103.82 | 1 |
| C15 | A6 | 103.82 | 1 |
| C6 | B2 | 112.19 | 1 |
| C13 | CB | 114.66 | 1 |
| C11 | C3 | 115.95 | 1 |
| C12 | C5 | 115.95 | 1 |
| C7 | B5 | 120.53 | 1 |
| C5 | B6 | 121.45 | 1 |
| C4 | B1 | 124.12 | 1 |
| C17 | C1 | 126.89 | 1 |
| C8 | C2 | 130.04 | 1 |
| C9 | C6 | 130.04 | 1 |
| C18 | A1 | 130.29 | 1 |
| C27 | A4 | 134.73 | 1 |
| C10 | CA | 145.18 | 1 |
| C22 | A3 | 147.11 | 1 |
| C23 | A5 | 147.11 | 1 |
| C21 | B4 | 147.91 | 1 |
| C20 | B3 | 150.91 | 1 |
| C19 | C4 | 158.08 | 1 |
| C25 | CG | 166.86 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | B3OMe | 56.27 | 1 |
| C2 | OMe | 56.59 | 1 |
| C3 | OMe | 56.59 | 1 |
| C16 | G | 64.23 | 1 |
| C26 | A | 74.11 | 1 |
| C24 | B | 84.42 | 1 |
| C14 | A2 | 105.41 | 1 |
| C15 | A6 | 105.41 | 1 |
| C6 | B2 | 113.60 | 1 |
| C13 | CB | 115.30 | 1 |
| C11 | C3 | 116.68 | 1 |
| C12 | C5 | 116.68 | 1 |
| C7 | B5 | 119.33 | 1 |
| C5 | B6 | 121.82 | 1 |
| C4 | B1 | 123.52 | 1 |
| C17 | C1 | 126.96 | 1 |
| C8 | C2 | 130.97 | 1 |
| C9 | C6 | 130.97 | 1 |
| C18 | A1 | 132.11 | 1 |
| C27 | A4 | 136.36 | 1 |
| C10 | CA | 145.57 | 1 |
| C22 | A3 | 148.47 | 1 |
| C23 | A5 | 148.47 | 1 |
| C21 | B4 | 149.37 | 1 |
| C20 | B3 | 151.80 | 1 |
| C19 | C4 | 160.60 | 1 |
| C25 | CG | 167.15 | 1 |
| H42 | AOMe | 3.79 | 1 |
| H41 | AOMe | 3.79 | 1 |
| H40 | AOMe | 3.79 | 1 |
| H45 | AOMe | 3.79 | 1 |
| H44 | AOMe | 3.79 | 1 |
| H43 | AOMe | 3.79 | 1 |
| H38 | B3OMe | 3.84 | 1 |
| H37 | B3OMe | 3.84 | 1 |
| H39 | B3OMe | 3.84 | 1 |
| H58 | G1 | 4.11 | 1 |
| H59 | G2 | 4.36 | 1 |
| H60 | B | 4.57 | 1 |
| H61 | A | 4.96 | 1 |
| H55 | CB | 6.31 | 1 |
| H56 | A2 | 6.82 | 1 |
| H57 | A6 | 6.82 | 1 |
| H55 | B6 | 6.875 | 1 |
| H53 | C3 | 6.88 | 1 |
| H54 | C5 | 6.88 | 1 |
| H46 | B1 | 6.975 | 1 |
| H48 | B2 | 6.975 | 1 |
| H49 | B5 | 7.15 | 1 |
| H52 | CA | 7.48 | 1 |
| H50 | C2 | 7.51 | 1 |
| H51 | C6 | 7.51 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | B3OMe | 55.60 | 1 |
| C2 | OMe | 55.88 | 1 |
| C3 | OMe | 55.88 | 1 |
| C16 | G | 63.47 | 1 |
| C26 | A | 71.53 | 1 |
| C24 | B | 81.02 | 1 |
| C14 | A2 | 104.24 | 1 |
| C15 | A6 | 104.24 | 1 |
| C6 | B2 | 112.70 | 1 |
| C13 | CB | 113.86 | 1 |
| C11 | C3 | 115.78 | 1 |
| C12 | C5 | 116.25 | 1 |
| C7 | B5 | 116.25 | 1 |
| C5 | B6 | 120.71 | 1 |
| C4 | B1 | 121.71 | 1 |
| C17 | C1 | 125.00 | 1 |
| C8 | C2 | 130.30 | 1 |
| C9 | C6 | 131.30 | 1 |
| C18 | A1 | 131.22 | 1 |
| C27 | A4 | 134.67 | 1 |
| C10 | CA | 144.84 | 1 |
| C22 | A3 | 147.58 | 1 |
| C23 | A5 | 147.58 | 1 |
| C21 | B4 | 147.86 | 1 |
| C20 | B3 | 149.91 | 1 |
| C19 | C4 | 159.87 | 1 |
| C25 | CG | 166.38 | 1 |