Lignin_cw_compound_2077 (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 | 20.40 | 4 |
| C2 | AAcMe | 21.01 | 1 |
| C3 | AcMe | 21.06 | 4 |
| C4 | B3OMe | 55.73 | 1 |
| C5 | AOMe | 56.14 | 1 |
| C6 | AOMe | 56.14 | 1 |
| C19 | G | 62.98 | 1 |
| C32 | A | 74.17 | 1 |
| C30 | B | 80.31 | 1 |
| C17 | A2 | 104.43 | 1 |
| C18 | A6 | 104.43 | 1 |
| C9 | B2 | 112.51 | 1 |
| C16 | CB | 117.59 | 1 |
| C10 | B5 | 119.50 | 1 |
| C8 | B6 | 120.95 | 1 |
| C14 | C3 | 122.09 | 1 |
| C15 | C5 | 122.09 | 1 |
| C7 | B1 | 123.58 | 1 |
| C33 | A4 | 128.67 | 1 |
| C11 | C2 | 129.28 | 1 |
| C12 | C6 | 129.28 | 1 |
| C23 | C1 | 131.93 | 1 |
| C24 | A1 | 134.92 | 1 |
| C13 | CA | 144.23 | 1 |
| C27 | B4 | 147.24 | 1 |
| C26 | B3 | 151.07 | 1 |
| C28 | A3 | 151.98 | 1 |
| C29 | A5 | 151.98 | 1 |
| C25 | C4 | 152.16 | 1 |
| C31 | CG | 166.44 | 1 |
| C20 | AcC=O | 168.49 | 4 |
| C22 | AcC=O | 169.06 | 4 |
| C21 | AAcC=O | 169.48 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.12 | 4 |
| C2 | AAcMe | 20.70 | 1 |
| C3 | AcMe | 20.84 | 4 |
| C4 | B3OMe | 55.61 | 1 |
| C5 | AOMe | 55.97 | 1 |
| C6 | AOMe | 55.97 | 1 |
| C19 | G | 62.35 | 1 |
| C32 | A | 73.53 | 1 |
| C30 | B | 78.34 | 1 |
| C17 | A2 | 104.10 | 1 |
| C18 | A6 | 104.10 | 1 |
| C9 | B2 | 112.88 | 1 |
| C16 | CB | 117.53 | 1 |
| C10 | B5 | 117.81 | 1 |
| C8 | B6 | 120.69 | 1 |
| C14 | C3 | 122.38 | 1 |
| C15 | C5 | 122.38 | 1 |
| C7 | B1 | 122.81 | 1 |
| C33 | A4 | 127.73 | 1 |
| C11 | C2 | 129.63 | 1 |
| C12 | C6 | 129.63 | 1 |
| C23 | C1 | 131.51 | 1 |
| C24 | A1 | 134.99 | 1 |
| C13 | CA | 143.94 | 1 |
| C27 | B4 | 146.75 | 1 |
| C26 | B3 | 150.27 | 1 |
| C28 | A3 | 151.48 | 1 |
| C29 | A5 | 151.48 | 1 |
| C25 | C4 | 152.08 | 1 |
| C31 | CG | 165.76 | 1 |
| C20 | AcC=O | 168.01 | 4 |
| C22 | AcC=O | 168.97 | 4 |
| C21 | AAcC=O | 169.34 | 1 |
| H49 | AAcMe | 2.09 | 1 |
| H50 | AAcMe | 2.09 | 1 |
| H51 | AAcMe | 2.09 | 1 |
| H47 | AcMe | 2.21 | 4 |
| H48 | AcMe | 2.21 | 4 |
| H46 | AcMe | 2.21 | 4 |
| H53 | AcMe | 2.26 | 4 |
| H54 | AcMe | 2.26 | 4 |
| H52 | AcMe | 2.26 | 4 |
| H56 | B3OMe | 3.81 | 1 |
| H55 | B3OMe | 3.81 | 1 |
| H57 | B3OMe | 3.81 | 1 |
| H59 | AOMe | 3.81 | 1 |
| H60 | AOMe | 3.81 | 1 |
| H58 | AOMe | 3.81 | 1 |
| H61 | AOMe | 3.81 | 1 |
| H62 | AOMe | 3.81 | 1 |
| H63 | AOMe | 3.81 | 1 |
| H76 | G1 | 4.43 | 1 |
| H77 | G2 | 4.49 | 1 |
| H78 | B | 4.94 | 1 |
| H79 | A | 6.12 | 1 |
| H73 | CB | 6.45 | 1 |
| H65 | B6 | 6.85 | 1 |
| H74 | A2 | 6.89 | 1 |
| H75 | A6 | 6.89 | 1 |
| H64 | B1 | 6.975 | 1 |
| H66 | B2 | 6.975 | 1 |
| H67 | B5 | 7.045 | 1 |
| H71 | C3 | 7.19 | 1 |
| H72 | C5 | 7.19 | 1 |
| H70 | CA | 7.57 | 1 |
| H68 | C2 | 7.69 | 1 |
| H69 | C6 | 7.69 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.12 | 4 |
| C2 | AAcMe | 20.70 | 1 |
| C3 | AcMe | 20.84 | 4 |
| C4 | B3OMe | 55.61 | 1 |
| C5 | AOMe | 55.97 | 1 |
| C6 | AOMe | 55.97 | 1 |
| C19 | G | 62.35 | 1 |
| C32 | A | 73.53 | 1 |
| C30 | B | 78.34 | 1 |
| C17 | A2 | 104.10 | 1 |
| C18 | A6 | 104.10 | 1 |
| C9 | B2 | 112.88 | 1 |
| C16 | CB | 117.53 | 1 |
| C10 | B5 | 117.81 | 1 |
| C8 | B6 | 120.69 | 1 |
| C14 | C3 | 122.38 | 1 |
| C15 | C5 | 122.38 | 1 |
| C7 | B1 | 122.81 | 1 |
| C33 | A4 | 127.73 | 1 |
| C11 | C2 | 129.63 | 1 |
| C12 | C6 | 129.63 | 1 |
| C23 | C1 | 131.51 | 1 |
| C24 | A1 | 134.99 | 1 |
| C13 | CA | 143.94 | 1 |
| C27 | B4 | 146.75 | 1 |
| C26 | B3 | 150.27 | 1 |
| C28 | A3 | 151.48 | 1 |
| C29 | A5 | 151.48 | 1 |
| C25 | C4 | 152.08 | 1 |
| C31 | CG | 165.76 | 1 |
| C20 | AcC=O | 168.01 | 4 |
| C22 | AcC=O | 168.97 | 4 |
| C21 | AAcC=O | 169.34 | 1 |