Lignin_cw_compound_2081 (C32 H32 O12)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 608.58928
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 | 20.40 | 4 |
| C2 | AcMe | 21.08 | 4 |
| C3 | BOMe | 55.88 | 1 |
| C4 | BOMe | 55.88 | 1 |
| C5 | AOMe | 56.28 | 1 |
| C6 | AOMe | 56.28 | 1 |
| C18 | G | 64.49 | 1 |
| C28 | B | 81.85 | 1 |
| C8 | B2 | 105.11 | 1 |
| C9 | B6 | 105.11 | 1 |
| C16 | A2 | 106.37 | 1 |
| C17 | A6 | 106.37 | 1 |
| C15 | CB | 117.67 | 1 |
| C13 | C3 | 122.15 | 1 |
| C14 | C5 | 122.15 | 1 |
| C7 | B1 | 124.23 | 1 |
| C10 | C2 | 129.21 | 1 |
| C11 | C6 | 129.21 | 1 |
| C21 | C1 | 131.90 | 1 |
| C32 | A4 | 133.05 | 1 |
| C22 | A1 | 133.49 | 1 |
| C31 | B4 | 135.68 | 1 |
| C12 | CA | 144.02 | 1 |
| C26 | A3 | 152.08 | 1 |
| C27 | A5 | 152.08 | 1 |
| C23 | C4 | 152.16 | 1 |
| C24 | B3 | 153.03 | 1 |
| C25 | B5 | 153.03 | 1 |
| C29 | CG | 166.34 | 1 |
| C19 | AcC=O | 168.06 | 4 |
| C20 | AcC=O | 169.08 | 4 |
| C30 | A | 194.81 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.23 | 4 |
| C2 | AcMe | 20.95 | 4 |
| C3 | BOMe | 56.31 | 1 |
| C4 | BOMe | 56.31 | 1 |
| C5 | AOMe | 56.67 | 1 |
| C6 | AOMe | 56.67 | 1 |
| C18 | G | 64.90 | 1 |
| C28 | B | 81.50 | 1 |
| C8 | B2 | 106.18 | 1 |
| C9 | B6 | 106.18 | 1 |
| C16 | A2 | 106.93 | 1 |
| C17 | A6 | 106.93 | 1 |
| C15 | CB | 118.55 | 1 |
| C13 | C3 | 123.25 | 1 |
| C14 | C5 | 123.25 | 1 |
| C7 | B1 | 124.99 | 1 |
| C10 | C2 | 130.19 | 1 |
| C11 | C6 | 130.19 | 1 |
| C21 | C1 | 132.72 | 1 |
| C32 | A4 | 133.96 | 1 |
| C22 | A1 | 134.72 | 1 |
| C31 | B4 | 136.63 | 1 |
| C12 | CA | 144.62 | 1 |
| C26 | A3 | 153.20 | 1 |
| C27 | A5 | 153.20 | 1 |
| C23 | C4 | 153.52 | 1 |
| C24 | B3 | 154.07 | 1 |
| C25 | B5 | 154.07 | 1 |
| C29 | CG | 166.55 | 1 |
| C19 | AcC=O | 168.19 | 4 |
| C20 | AcC=O | 169.43 | 4 |
| C30 | A | 195.26 | 1 |
| H46 | AcMe | 2.26 | 4 |
| H47 | AcMe | 2.26 | 4 |
| H45 | AcMe | 2.26 | 4 |
| H49 | AcMe | 2.28 | 4 |
| H50 | AcMe | 2.28 | 4 |
| H48 | AcMe | 2.28 | 4 |
| H51 | BOMe | 3.72 | 1 |
| H53 | BOMe | 3.72 | 1 |
| H52 | BOMe | 3.72 | 1 |
| H55 | AOMe | 3.85 | 1 |
| H54 | AOMe | 3.85 | 1 |
| H56 | AOMe | 3.85 | 1 |
| H74 | G1 | 4.63 | 1 |
| H75 | G2 | 4.74 | 1 |
| H76 | B | 5.69 | 1 |
| H71 | CB | 6.39 | 1 |
| H64 | B2 | 6.64 | 1 |
| H65 | B6 | 6.64 | 1 |
| H63 | B1 | 6.49 | 1 |
| H69 | C3 | 7.17 | 1 |
| H70 | C5 | 7.17 | 1 |
| H68 | CA | 7.50 | 1 |
| H72 | A2 | 7.58 | 1 |
| H73 | A6 | 7.58 | 1 |
| H66 | C2 | 7.64 | 1 |
| H67 | C6 | 7.64 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.12 | 4 |
| C2 | AcMe | 20.85 | 4 |
| C3 | BOMe | 55.80 | 1 |
| C4 | BOMe | 55.80 | 1 |
| C5 | AOMe | 56.20 | 1 |
| C6 | AOMe | 56.20 | 1 |
| C18 | G | 63.77 | 1 |
| C28 | B | 79.82 | 1 |
| C8 | B2 | 105.39 | 1 |
| C9 | B6 | 105.39 | 1 |
| C16 | A2 | 105.86 | 1 |
| C17 | A6 | 105.86 | 1 |
| C15 | CB | 117.57 | 1 |
| C13 | C3 | 122.45 | 1 |
| C14 | C5 | 122.45 | 1 |
| C7 | B1 | 124.07 | 1 |
| C10 | C2 | 129.61 | 1 |
| C11 | C6 | 129.61 | 1 |
| C21 | C1 | 131.48 | 1 |
| C32 | A4 | 132.28 | 1 |
| C22 | A1 | 133.31 | 1 |
| C31 | B4 | 135.12 | 1 |
| C12 | CA | 143.83 | 1 |
| C26 | A3 | 151.80 | 1 |
| C27 | A5 | 151.80 | 1 |
| C23 | C4 | 152.11 | 1 |
| C24 | B3 | 152.53 | 1 |
| C25 | B5 | 152.53 | 1 |
| C29 | CG | 165.73 | 1 |
| C19 | AcC=O | 167.72 | 4 |
| C20 | AcC=O | 169.02 | 4 |
| C30 | A | 184.38 | 1 |