Lignin_cw_compound_2074 (C34 H36 O13)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 652.64184
This is of the category: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
Concentration: Saturated (Source: Stephane Quideau)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.36 | 4 |
| C2 | AAcMe | 21.02 | 1 |
| C3 | AcMe | 21.02 | 4 |
| C4 | BOMe | 55.87 | 1 |
| C5 | BOMe | 55.87 | 1 |
| C6 | AOMe | 56.07 | 1 |
| C7 | AOMe | 56.07 | 1 |
| C19 | G | 63.13 | 1 |
| C32 | A | 74.50 | 1 |
| C30 | B | 80.92 | 1 |
| C17 | A2 | 103.93 | 1 |
| C18 | A6 | 103.93 | 1 |
| C9 | B2 | 105.05 | 1 |
| C10 | B6 | 105.05 | 1 |
| C16 | CB | 117.84 | 1 |
| C14 | C3 | 122.03 | 1 |
| C15 | C5 | 122.03 | 1 |
| C8 | B1 | 124.00 | 1 |
| C34 | A4 | 128.37 | 1 |
| C11 | C2 | 129.19 | 1 |
| C12 | C6 | 129.19 | 1 |
| C23 | C1 | 131.98 | 1 |
| C33 | B4 | 135.39 | 1 |
| C24 | A1 | 135.73 | 1 |
| C13 | CA | 143.73 | 1 |
| C28 | A3 | 151.84 | 1 |
| C29 | A5 | 151.84 | 1 |
| C25 | C4 | 152.04 | 1 |
| C26 | B3 | 153.32 | 1 |
| C27 | B5 | 153.32 | 1 |
| C31 | CG | 166.42 | 1 |
| C20 | AcC=O | 168.49 | 4 |
| C21 | AcC=O | 169.04 | 4 |
| C22 | AcC=O | 169.43 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.24 | 4 |
| C2 | AAcMe | 20.95 | 1 |
| C3 | AcMe | 20.95 | 4 |
| C4 | BOMe | 56.32 | 1 |
| C5 | BOMe | 56.32 | 1 |
| C6 | AOMe | 56.47 | 1 |
| C7 | AOMe | 56.47 | 1 |
| C19 | G | 63.73 | 1 |
| C32 | A | 75.58 | 1 |
| C30 | B | 81.67 | 1 |
| C17 | A2 | 104.60 | 1 |
| C18 | A6 | 104.60 | 1 |
| C9 | B2 | 106.12 | 1 |
| C10 | B6 | 106.12 | 1 |
| C16 | CB | 118.80 | 1 |
| C14 | C3 | 123.19 | 1 |
| C15 | C5 | 123.19 | 1 |
| C8 | B1 | 124.72 | 1 |
| C34 | A4 | 129.35 | 1 |
| C11 | C2 | 130.15 | 1 |
| C12 | C6 | 130.15 | 1 |
| C23 | C1 | 132.85 | 1 |
| C33 | B4 | 136.69 | 1 |
| C24 | A1 | 136.77 | 1 |
| C13 | CA | 144.29 | 1 |
| C28 | A3 | 153.06 | 1 |
| C29 | A5 | 153.06 | 1 |
| C25 | C4 | 153.44 | 1 |
| C26 | B3 | 154.34 | 1 |
| C27 | B5 | 154.34 | 1 |
| C31 | CG | 166.52 | 1 |
| C20 | AcC=O | 168.51 | 4 |
| C21 | AcC=O | 169.44 | 4 |
| C22 | AcC=O | 170.00 | 4 |
| H51 | AAcMe | 2.15 | 1 |
| H52 | AAcMe | 2.15 | 1 |
| H53 | AAcMe | 2.15 | 1 |
| H49 | AcMe | 2.21 | 4 |
| H50 | AcMe | 2.21 | 4 |
| H48 | AcMe | 2.21 | 4 |
| H55 | AcMe | 2.26 | 4 |
| H56 | AcMe | 2.26 | 4 |
| H54 | AcMe | 2.26 | 4 |
| H57 | B3OMe | 3.79 | 1 |
| H59 | B3OMe | 3.79 | 1 |
| H58 | B3OMe | 3.79 | 1 |
| H61 | B5OMe | 3.79 | 1 |
| H60 | B5OMe | 3.79 | 1 |
| H62 | B5OMe | 3.79 | 1 |
| H64 | A3OMe | 3.81 | 1 |
| H65 | A3OMe | 3.81 | 1 |
| H63 | A3OMe | 3.81 | 1 |
| H66 | A5OMe | 3.81 | 1 |
| H68 | A5OMe | 3.81 | 1 |
| H67 | A5OMe | 3.81 | 1 |
| H80 | G1 | 4.36 | 1 |
| H81 | G2 | 4.53 | 1 |
| H82 | B | 4.80 | 1 |
| H83 | A | 6.14 | 1 |
| H77 | CB | 6.35 | 1 |
| H70 | B2 | 6.65 | 1 |
| H71 | B6 | 6.65 | 1 |
| H78 | A2 | 6.83 | 1 |
| H79 | A6 | 6.83 | 1 |
| H69 | B1 | 6.99 | 1 |
| H75 | C3 | 7.18 | 1 |
| H76 | C5 | 7.18 | 1 |
| H74 | CA | 7.44 | 1 |
| H72 | C2 | 7.66 | 1 |
| H73 | C6 | 7.66 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.15 | 4 |
| C3 | AAcMe | 20.76 | 1 |
| C2 | AcMe | 20.87 | 4 |
| C4 | BOMe | 55.78 | 1 |
| C5 | BOMe | 55.78 | 1 |
| C6 | AOMe | 55.97 | 1 |
| C7 | AOMe | 55.97 | 1 |
| C19 | G | 62.64 | 1 |
| C24 | A | 74.23 | 1 |
| C30 | B | 80.19 | 1 |
| C17 | A2 | 103.45 | 1 |
| C18 | A6 | 103.45 | 1 |
| C9 | B2 | 105.27 | 1 |
| C10 | B6 | 105.27 | 1 |
| C16 | CB | 117.70 | 1 |
| C14 | C3 | 122.43 | 1 |
| C15 | C5 | 122.43 | 1 |
| C8 | B1 | 124.00 | 1 |
| C34 | A4 | 127.59 | 1 |
| C11 | C2 | 129.57 | 1 |
| C12 | C6 | 129.57 | 1 |
| C23 | C1 | 131.56 | 1 |
| C33 | B4 | 134.77 | 1 |
| C24 | A1 | 135.43 | 1 |
| C13 | CA | 143.54 | 1 |
| C28 | A3 | 151.58 | 1 |
| C29 | A5 | 151.58 | 1 |
| C25 | C4 | 152.06 | 1 |
| C26 | B3 | 152.85 | 1 |
| C27 | B5 | 152.85 | 1 |
| C31 | CG | 165.70 | 1 |
| C20 | AcC=O | 168.10 | 4 |
| C21 | AcC=O | 169.05 | 4 |
| C22 | AcC=O | 169.49 | 4 |