Lignin_cw_compound_75 (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 | 20.61 | 4 |
| C2 | AcMe | 20.61 | 4 |
| C3 | AcMe | 21.06 | 4 |
| C4 | OMe | 55.80 | 4 |
| C5 | OMe | 55.95 | 4 |
| C6 | OMe | 55.95 | 4 |
| C19 | G | 63.35 | 1 |
| C33 | A | 74.64 | 1 |
| C31 | B | 80.51 | 1 |
| C17 | C2 | 111.27 | 1 |
| C18 | A2 | 111.74 | 1 |
| C9 | B2 | 112.54 | 1 |
| C16 | CB | 117.58 | 1 |
| C10 | B5 | 119.01 | 1 |
| C13 | A6 | 119.55 | 1 |
| C8 | B6 | 120.99 | 1 |
| C11 | C6 | 121.44 | 1 |
| C15 | A5 | 122.85 | 1 |
| C7 | B1 | 123.23 | 1 |
| C14 | C5 | 123.35 | 1 |
| C23 | C1 | 133.16 | 1 |
| C24 | A1 | 135.34 | 1 |
| C28 | A4 | 139.93 | 1 |
| C27 | C4 | 141.61 | 1 |
| C12 | CA | 144.62 | 1 |
| C26 | B4 | 147.96 | 1 |
| C25 | B3 | 150.93 | 1 |
| C30 | A3 | 151.14 | 1 |
| C29 | C3 | 151.42 | 1 |
| C32 | CG | 166.24 | 1 |
| C20 | AcC=O | 168.67 | 4 |
| C21 | AcC=O | 168.70 | 4 |
| C22 | AcC=O | 169.70 | 4 |
| H46 | AcMe | 2.28 | 4 |
| H47 | AcMe | 2.28 | 4 |
| H48 | AcMe | 2.28 | 4 |
| H50 | AcMe | 2.31 | 4 |
| H51 | AcMe | 2.31 | 4 |
| H49 | AcMe | 2.31 | 4 |
| H53 | AcMe | 2.07 | 4 |
| H52 | AcMe | 2.07 | 4 |
| H54 | AcMe | 2.07 | 4 |
| H56 | OMe | 3.80 | 4 |
| H55 | OMe | 3.80 | 4 |
| H57 | OMe | 3.80 | 4 |
| H60 | OMe | 3.80 | 4 |
| H59 | OMe | 3.80 | 4 |
| H58 | OMe | 3.80 | 4 |
| H63 | OMe | 3.87 | 4 |
| H62 | OMe | 3.87 | 4 |
| H61 | OMe | 3.87 | 4 |
| H76 | G1 | 4.20 | 1 |
| H77 | G2 | 4.42 | 1 |
| H78 | B | 4.70 | 1 |
| H79 | A | 6.20 | 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 | 20.95 | 4 |
| C4 | OMe | 56.21 | 4 |
| C5 | OMe | 56.29 | 4 |
| C6 | OMe | 56.41 | 4 |
| C19 | G | 63.94 | 1 |
| C33 | A | 75.54 | 1 |
| C31 | B | 80.85 | 1 |
| C17 | C2 | 112.46 | 1 |
| C18 | A2 | 112.70 | 1 |
| C9 | B2 | 113.74 | 1 |
| C16 | CB | 118.62 | 1 |
| C10 | B5 | 119.32 | 1 |
| C13 | A6 | 120.29 | 1 |
| C8 | B6 | 121.67 | 1 |
| C11 | C6 | 122.25 | 1 |
| C15 | A5 | 123.57 | 1 |
| C7 | B1 | 123.78 | 1 |
| C14 | C5 | 124.08 | 1 |
| C23 | C1 | 134.09 | 1 |
| C24 | A1 | 136.65 | 1 |
| C28 | A4 | 140.91 | 1 |
| C27 | C4 | 142.73 | 1 |
| C12 | CA | 145.16 | 1 |
| C26 | B4 | 149.08 | 1 |
| C25 | B3 | 151.87 | 1 |
| C30 | A3 | 152.20 | 1 |
| C29 | C3 | 152.64 | 1 |
| C32 | CG | 166.62 | 1 |
| C20 | AcC=O | 168.75 | 4 |
| C21 | AcC=O | 168.82 | 4 |
| C22 | AcC=O | 169.99 | 4 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.30 | 4 |
| C2 | AcMe | 20.30 | 4 |
| C3 | AcMe | 20.67 | 4 |
| C4 | OMe | 55.55 | 4 |
| C5 | OMe | 55.75 | 4 |
| C6 | OMe | 55.96 | 4 |
| C19 | G | 62.87 | 1 |
| C33 | A | 74.44 | 1 |
| C31 | B | 79.20 | 1 |
| C17 | C2 | 111.68 | 1 |
| C18 | A2 | 111.86 | 1 |
| C9 | B2 | 112.75 | 1 |
| C16 | CB | 117.53 | 1 |
| C10 | B5 | 117.68 | 1 |
| C13 | A6 | 119.38 | 1 |
| C8 | B6 | 120.66 | 1 |
| C11 | C6 | 121.62 | 1 |
| C15 | A5 | 122.58 | 1 |
| C7 | B1 | 122.67 | 1 |
| C14 | C5 | 123.15 | 1 |
| C23 | C1 | 132.81 | 1 |
| C24 | A1 | 135.41 | 1 |
| C28 | A4 | 139.21 | 1 |
| C27 | C4 | 141.10 | 1 |
| C12 | CA | 144.30 | 1 |
| C26 | B4 | 147.57 | 1 |
| C25 | B3 | 150.16 | 1 |
| C30 | A3 | 150.68 | 1 |
| C29 | C3 | 151.13 | 1 |
| C32 | CG | 165.74 | 1 |
| C20 | AcC=O | 168.22 | 4 |
| C21 | AcC=O | 168.29 | 4 |
| C22 | AcC=O | 169.34 | 4 |