Lignin_cw_compound_76 (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: Trimers Containing Ferulic or Coumaric Acid
Concentration: Saturated (Source: Richard F. Helm)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.64 | 4 |
| C2 | AcMe | 20.64 | 4 |
| C3 | AcMe | 21.05 | 4 |
| C4 | OMe | 55.81 | 4 |
| C5 | OMe | 55.96 | 4 |
| C6 | OMe | 55.96 | 4 |
| C19 | G | 62.88 | 1 |
| C33 | A | 73.96 | 1 |
| C31 | B | 80.46 | 1 |
| C17 | C2 | 111.31 | 1 |
| C18 | A2 | 112.05 | 1 |
| C9 | B2 | 112.63 | 1 |
| C16 | CB | 117.70 | 1 |
| C10 | B5 | 119.74 | 1 |
| C13 | A6 | 119.74 | 1 |
| C8 | B6 | 121.00 | 1 |
| C11 | C6 | 121.44 | 1 |
| C15 | A5 | 122.60 | 1 |
| C7 | B1 | 123.23 | 1 |
| C14 | C5 | 123.66 | 1 |
| C23 | C1 | 133.22 | 1 |
| C24 | A1 | 135.53 | 1 |
| C28 | A4 | 139.80 | 1 |
| C27 | C4 | 141.58 | 1 |
| C12 | CA | 144.61 | 1 |
| C26 | B4 | 147.23 | 1 |
| C25 | B3 | 151.00 | 1 |
| C30 | A3 | 151.20 | 1 |
| C29 | C3 | 151.42 | 1 |
| C32 | CG | 166.40 | 1 |
| C20 | AcC=O | 168.68 | 4 |
| C21 | AcC=O | 168.75 | 4 |
| C22 | AcC=O | 169.50 | 4 |
| H46 | AcMe | 2.32 | 4 |
| H47 | AcMe | 2.32 | 4 |
| H48 | AcMe | 2.32 | 4 |
| H50 | AcMe | 2.29 | 4 |
| H51 | AcMe | 2.29 | 4 |
| H49 | AcMe | 2.29 | 4 |
| H53 | AcMe | 2.10 | 4 |
| H52 | AcMe | 2.10 | 4 |
| H54 | AcMe | 2.10 | 4 |
| H56 | OMe | 3.77 | 4 |
| H55 | OMe | 3.77 | 4 |
| H57 | OMe | 3.77 | 4 |
| H60 | OMe | 3.82 | 4 |
| H59 | OMe | 3.82 | 4 |
| H58 | OMe | 3.82 | 4 |
| H63 | OMe | 3.87 | 4 |
| H62 | OMe | 3.87 | 4 |
| H61 | OMe | 3.87 | 4 |
| H76 | G1 | 4.44 | 1 |
| H77 | G2 | 4.53 | 1 |
| H78 | B | 4.75 | 1 |
| H79 | A | 6.14 | 1 |
| H73 | CB | 6.35 | 1 |
| H69 | CA | 7.54 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.46 | 4 |
| C2 | AcMe | 20.46 | 4 |
| C3 | AcMe | 20.90 | 4 |
| C4 | OMe | 56.22 | 4 |
| C5 | OMe | 56.30 | 4 |
| C6 | OMe | 56.41 | 4 |
| C19 | G | 63.34 | 1 |
| C33 | A | 74.72 | 1 |
| C31 | B | 80.52 | 1 |
| C17 | C2 | 112.47 | 1 |
| C18 | A2 | 112.77 | 1 |
| C9 | B2 | 113.80 | 1 |
| C16 | CB | 118.62 | 1 |
| C10 | B5 | 119.97 | 1 |
| C13 | A6 | 120.44 | 1 |
| C8 | B6 | 121.65 | 1 |
| C11 | C6 | 122.22 | 1 |
| C15 | A5 | 123.37 | 1 |
| C7 | B1 | 124.09 | 1 |
| C14 | C5 | 124.09 | 1 |
| C23 | C1 | 134.09 | 1 |
| C24 | A1 | 136.71 | 1 |
| C28 | A4 | 140.79 | 1 |
| C27 | C4 | 142.74 | 1 |
| C12 | CA | 145.13 | 1 |
| C26 | B4 | 148.30 | 1 |
| C25 | B3 | 152.11 | 1 |
| C30 | A3 | 152.11 | 1 |
| C29 | C3 | 152.65 | 1 |
| C32 | CG | 166.64 | 1 |
| C20 | AcC=O | 168.75 | 4 |
| C21 | AcC=O | 168.86 | 4 |
| C22 | AcC=O | 169.89 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.32 | 4 |
| C2 | AcMe | 20.32 | 4 |
| C3 | AcMe | 20.66 | 4 |
| C4 | OMe | 55.60 | 4 |
| C5 | OMe | 55.73 | 4 |
| C6 | OMe | 55.97 | 4 |
| C19 | G | 62.26 | 1 |
| C33 | A | 73.28 | 1 |
| C31 | B | 78.58 | 1 |
| C17 | C2 | 111.72 | 1 |
| C18 | A2 | 111.86 | 1 |
| C9 | B2 | 112.91 | 1 |
| C16 | CB | 117.70 | 1 |
| C10 | B5 | 118.08 | 1 |
| C13 | A6 | 119.41 | 1 |
| C8 | B6 | 120.67 | 1 |
| C11 | C6 | 121.60 | 1 |
| C15 | A5 | 122.50 | 1 |
| C7 | B1 | 122.90 | 1 |
| C14 | C5 | 123.16 | 1 |
| C23 | C1 | 132.80 | 1 |
| C24 | A1 | 135.37 | 1 |
| C28 | A4 | 139.11 | 1 |
| C27 | C4 | 141.11 | 1 |
| C12 | CA | 144.28 | 1 |
| C26 | B4 | 146.70 | 1 |
| C25 | B3 | 150.38 | 1 |
| C30 | A3 | 150.58 | 1 |
| C29 | C3 | 151.16 | 1 |
| C32 | CG | 165.77 | 1 |
| C20 | AcC=O | 168.20 | 4 |
| C21 | AcC=O | 168.31 | 4 |
| C22 | AcC=O | 169.20 | 4 |