Lignin_cw_compound_2078 (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 | 55.83 | 1 |
| C2 | OMe | 56.29 | 1 |
| C3 | OMe | 56.29 | 1 |
| C16 | G | 62.70 | 1 |
| C26 | A | 72.39 | 1 |
| C24 | B | 84.23 | 1 |
| C14 | A2 | 103.13 | 1 |
| C15 | A6 | 103.13 | 1 |
| C6 | B2 | 112.22 | 1 |
| C13 | CB | 114.40 | 1 |
| C11 | C3 | 115.95 | 1 |
| C12 | C5 | 115.95 | 1 |
| C7 | B5 | 120.53 | 1 |
| C5 | B6 | 121.46 | 1 |
| C4 | B1 | 124.03 | 1 |
| C17 | C1 | 126.44 | 1 |
| C8 | C2 | 129.98 | 1 |
| C9 | C6 | 129.98 | 1 |
| C18 | A1 | 130.16 | 1 |
| C27 | A4 | 134.15 | 1 |
| C10 | CA | 145.25 | 1 |
| C22 | A3 | 147.00 | 1 |
| C23 | A5 | 147.00 | 1 |
| C21 | B4 | 147.02 | 1 |
| C20 | B3 | 151.42 | 1 |
| C19 | C4 | 158.68 | 1 |
| C25 | CG | 167.39 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | B3OMe | 56.23 | 1 |
| C2 | OMe | 56.60 | 1 |
| C3 | OMe | 56.60 | 1 |
| C16 | G | 64.04 | 1 |
| C26 | A | 73.51 | 1 |
| C24 | B | 83.41 | 1 |
| C14 | A2 | 105.23 | 1 |
| C15 | A6 | 105.23 | 1 |
| C6 | B2 | 113.63 | 1 |
| C13 | CB | 115.37 | 1 |
| C11 | C3 | 116.67 | 1 |
| C12 | C5 | 116.67 | 1 |
| C7 | B5 | 119.55 | 1 |
| C5 | B6 | 121.72 | 1 |
| C4 | B1 | 123.46 | 1 |
| C17 | C1 | 126.92 | 1 |
| C8 | C2 | 130.90 | 1 |
| C9 | C6 | 130.90 | 1 |
| C18 | A1 | 132.59 | 1 |
| C27 | A4 | 136.12 | 1 |
| C10 | CA | 145.42 | 1 |
| C22 | A3 | 148.42 | 1 |
| C23 | A5 | 148.42 | 1 |
| C21 | B4 | 148.91 | 1 |
| C20 | B3 | 152.00 | 1 |
| C19 | C4 | 160.58 | 1 |
| C25 | CG | 167.28 | 1 |
| H41 | OMe | 3.80 | 1 |
| H42 | OMe | 3.80 | 1 |
| H40 | OMe | 3.80 | 1 |
| H45 | OMe | 3.80 | 1 |
| H44 | OMe | 3.80 | 1 |
| H43 | OMe | 3.80 | 1 |
| H38 | B3OMe | 3.81 | 1 |
| H37 | B3OMe | 3.81 | 1 |
| H39 | B3OMe | 3.81 | 1 |
| H58 | G1 | 4.41 | 1 |
| H59 | G2 | 4.47 | 1 |
| H60 | B | 4.68 | 1 |
| H61 | A | 4.98 | 1 |
| H55 | CB | 6.25 | 1 |
| H56 | A2 | 6.81 | 1 |
| H57 | A6 | 6.81 | 1 |
| H47 | B6 | 6.83 | 1 |
| H53 | C3 | 6.87 | 1 |
| H54 | C5 | 6.87 | 1 |
| H46 | B1 | 6.935 | 1 |
| H48 | B2 | 6.935 | 1 |
| H49 | B5 | 7.05 | 1 |
| H52 | CA | 7.44 | 1 |
| H50 | C2 | 7.48 | 1 |
| H51 | C6 | 7.48 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | B3OMe | 55.54 | 1 |
| C2 | OMe | 55.90 | 1 |
| C3 | OMe | 55.90 | 1 |
| C16 | G | 63.29 | 1 |
| C26 | A | 71.77 | 1 |
| C24 | B | 80.92 | 1 |
| C14 | A2 | 104.38 | 1 |
| C15 | A6 | 104.38 | 1 |
| C6 | B2 | 112.74 | 1 |
| C13 | CB | 113.93 | 1 |
| C11 | C3 | 115.75 | 1 |
| C12 | C5 | 115.75 | 1 |
| C7 | B5 | 116.89 | 1 |
| C5 | B6 | 120.62 | 1 |
| C4 | B1 | 121.83 | 1 |
| C17 | C1 | 124.99 | 1 |
| C8 | C2 | 130.24 | 1 |
| C9 | C6 | 130.24 | 1 |
| C18 | A1 | 132.05 | 1 |
| C27 | A4 | 134.61 | 1 |
| C10 | CA | 144.71 | 1 |
| C22 | A3 | 147.52 | 1 |
| C23 | A5 | 147.52 | 1 |
| C21 | B4 | 147.52 | 1 |
| C20 | B3 | 150.03 | 1 |
| C19 | C4 | 159.82 | 1 |
| C25 | CG | 166.41 | 1 |