Lignin_cw_compound_2075 (C33 H34 O12)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 622.61586
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 | AcMe | 20.42 | 4 |
| C3 | AcMe | 21.10 | 4 |
| C2 | AAcMe | 21.10 | 1 |
| C4 | B3OMe | 35.77 | 1 |
| C5 | OMe | 56.20 | 1 |
| C6 | OMe | 56.20 | 1 |
| C19 | G | 63.39 | 1 |
| C32 | A | 74.88 | 1 |
| C30 | B | 80.50 | 1 |
| C17 | A2 | 104.09 | 1 |
| C18 | A6 | 104.09 | 1 |
| C9 | B2 | 112.45 | 1 |
| C16 | CB | 117.52 | 1 |
| C10 | B5 | 118.85 | 1 |
| C8 | B6 | 121.00 | 1 |
| C14 | C3 | 122.14 | 1 |
| C15 | C5 | 122.14 | 1 |
| C7 | B1 | 123.34 | 1 |
| C33 | A4 | 128.81 | 1 |
| C11 | C2 | 129.31 | 1 |
| C12 | C6 | 129.31 | 1 |
| C23 | C1 | 131.91 | 1 |
| C24 | A1 | 134.81 | 1 |
| C13 | CA | 144.25 | 1 |
| C27 | B4 | 147.99 | 1 |
| C26 | B3 | 150.86 | 1 |
| C28 | A3 | 152.01 | 1 |
| C29 | A5 | 152.01 | 1 |
| C25 | C4 | 152.20 | 1 |
| C31 | CG | 166.32 | 1 |
| C20 | AcC=O | 168.47 | 4 |
| C21 | AcC=O | 169.09 | 4 |
| C22 | AcC=O | 169.71 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.23 | 4 |
| C3 | AcMe | 20.94 | 4 |
| C2 | AAcMe | 20.94 | 1 |
| C4 | B3OMe | 56.21 | 1 |
| C5 | OMe | 56.51 | 1 |
| C6 | OMe | 56.51 | 1 |
| C19 | G | 63.97 | 1 |
| C32 | A | 75.92 | 1 |
| C30 | B | 80.89 | 1 |
| C17 | A2 | 105.00 | 1 |
| C18 | A6 | 105.00 | 1 |
| C9 | B2 | 113.74 | 1 |
| C16 | CB | 118.62 | 1 |
| C10 | B5 | 119.25 | 1 |
| C8 | B6 | 121.70 | 1 |
| C14 | C3 | 123.22 | 1 |
| C15 | C5 | 123.22 | 1 |
| C7 | B1 | 123.75 | 1 |
| C33 | A4 | 129.70 | 1 |
| C11 | C2 | 130.26 | 1 |
| C12 | C6 | 130.26 | 1 |
| C23 | C1 | 132.83 | 1 |
| C24 | A1 | 136.23 | 1 |
| C13 | CA | 144.78 | 1 |
| C27 | B4 | 149.16 | 1 |
| C26 | B3 | 151.87 | 1 |
| C28 | A3 | 153.21 | 1 |
| C29 | A5 | 153.21 | 1 |
| C25 | C4 | 153.53 | 1 |
| C31 | CG | 166.64 | 1 |
| C20 | AcC=O | 168.43 | 4 |
| C21 | AcC=O | 169.43 | 4 |
| C22 | AcC=O | 170.03 | 4 |
| H49 | AAcMe | 2.04 | 1 |
| H51 | AAcMe | 2.04 | 1 |
| H50 | AAcMe | 2.04 | 1 |
| H47 | AcMe | 2.20 | 4 |
| H48 | AcMe | 2.20 | 4 |
| H46 | AcMe | 2.20 | 4 |
| H52 | AcMe | 2.27 | 4 |
| H54 | AcMe | 2.27 | 4 |
| H53 | AcMe | 2.27 | 4 |
| H56 | BOMe | 3.79 | 1 |
| H55 | BOMe | 3.79 | 1 |
| H57 | BOMe | 3.79 | 1 |
| H60 | A3OMe | 3.81 | 1 |
| H59 | A3OMe | 3.81 | 1 |
| H58 | A3OMe | 3.81 | 1 |
| H63 | A5OMe | 3.81 | 1 |
| H62 | A5OMe | 3.81 | 1 |
| H61 | A5OMe | 3.81 | 1 |
| H76 | G1 | 4.19 | 1 |
| H77 | G2 | 4.39 | 1 |
| H78 | B | 4.88 | 1 |
| H79 | A | 6.15 | 1 |
| H73 | CB | 6.54 | 1 |
| H65 | B6 | 6.87 | 1 |
| H74 | A2 | 6.88 | 1 |
| H75 | A6 | 6.88 | 1 |
| H64 | B1 | 6.965 | 1 |
| H66 | B2 | 6.965 | 1 |
| H65 | B5 | 7.09 | 1 |
| H71 | C3 | 7.19 | 1 |
| H72 | C5 | 7.19 | 1 |
| H70 | CA | 7.58 | 1 |
| H68 | C2 | 7.71 | 1 |
| H69 | C6 | 7.71 | 1 |