Lignin_cw_compound_2066 (C31 H30 O11)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 578.5633
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 | Ac | 20.41 | 4 |
| C2 | Ac | 21.10 | 4 |
| C3 | B3OMe | 55.71 | 1 |
| C4 | OMe | 56.34 | 1 |
| C5 | OMe | 56.34 | 1 |
| C18 | G | 64.70 | 1 |
| C28 | B | 80.76 | 1 |
| C16 | A2 | 105.93 | 1 |
| C17 | A6 | 105.93 | 1 |
| C8 | B2 | 112.59 | 1 |
| C9 | B5 | 117.42 | 1 |
| C15 | CB | 118.35 | 1 |
| C7 | B6 | 121.03 | 1 |
| C13 | C3 | 122.18 | 1 |
| C14 | C5 | 122.18 | 1 |
| C6 | B1 | 123.60 | 1 |
| C10 | C2 | 129.32 | 1 |
| C11 | C6 | 129.32 | 1 |
| C21 | C1 | 131.84 | 1 |
| C20 | A1 | 132.66 | 1 |
| C31 | A4 | 133.39 | 1 |
| C12 | CA | 144.59 | 1 |
| C25 | B4 | 146.72 | 1 |
| C24 | B3 | 150.37 | 1 |
| C26 | A3 | 152.28 | 1 |
| C27 | A5 | 152.28 | 1 |
| C23 | C4 | 152.36 | 1 |
| C29 | CG | 166.62 | 1 |
| C19 | AcC=O | 168.05 | 4 |
| C20 | AcC=O | 169.08 | 4 |
| C30 | A | 194.44 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | Ac | 20.21 | 4 |
| C2 | Ac | 20.94 | 4 |
| C3 | B3OMe | 56.12 | 1 |
| C4 | OMe | 56.68 | 1 |
| C5 | OMe | 56.68 | 1 |
| C18 | G | 65.07 | 1 |
| C28 | B | 80.41 | 1 |
| C16 | A2 | 106.52 | 1 |
| C17 | A6 | 106.52 | 1 |
| C8 | B2 | 113.82 | 1 |
| C9 | B5 | 118.33 | 1 |
| C15 | CB | 118.38 | 1 |
| C7 | B6 | 121.64 | 1 |
| C13 | C3 | 123.24 | 1 |
| C14 | C5 | 123.24 | 1 |
| C6 | B1 | 123.34 | 1 |
| C10 | C2 | 130.27 | 1 |
| C11 | C6 | 130.27 | 1 |
| C21 | C1 | 132.66 | 1 |
| C20 | A1 | 133.94 | 1 |
| C31 | A4 | 134.24 | 1 |
| C12 | CA | 145.13 | 1 |
| C25 | B4 | 147.84 | 1 |
| C24 | B3 | 151.34 | 1 |
| C26 | A3 | 153.40 | 1 |
| C27 | A5 | 153.40 | 1 |
| C23 | C4 | 153.59 | 1 |
| C29 | CG | 166.84 | 1 |
| C19 | AcC=O | 168.13 | 4 |
| C20 | AcC=O | 169.41 | 4 |
| C30 | A | 194.92 | 1 |
| H44 | AcMe | 2.26 | 1 |
| H45 | AcMe | 2.26 | 1 |
| H43 | AcMe | 2.26 | 1 |
| H47 | AcMe | 2.26 | 1 |
| H48 | AcMe | 2.26 | 1 |
| H46 | AcMe | 2.26 | 1 |
| H50 | B3OMe | 3.75 | 1 |
| H49 | B3OMe | 3.75 | 1 |
| H51 | B3OMe | 3.75 | 1 |
| H54 | OMe | 3.86 | 1 |
| H53 | OMe | 3.86 | 1 |
| H52 | OMe | 3.86 | 1 |
| H55 | OMe | 3.86 | 1 |
| H56 | OMe | 3.86 | 1 |
| H57 | OMe | 3.86 | 1 |
| H70 | G1 | 4.60 | 1 |
| H71 | G2 | 4.86 | 1 |
| H72 | B | 5.96 | 1 |
| H64 | CA | 6.50 | 1 |
| H59 | B6 | 6.83 | 1 |
| H58 | B1 | 6.98 | 1 |
| H60 | B2 | 6.98 | 1 |
| H61 | B5 | 6.98 | 1 |
| H65 | C3 | 7.18 | 1 |
| H66 | C5 | 7.18 | 1 |
| H68 | A2 | 7.56 | 1 |
| H69 | A6 | 7.56 | 1 |
| H67 | CB | 7.62 | 1 |
| H62 | C2 | 7.69 | 1 |
| H63 | C6 | 7.69 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | Ac | 20.08 | 4 |
| C2 | Ac | 20.83 | 4 |
| C3 | B3OMe | 55.55 | 1 |
| C4 | OMe | 56.21 | 1 |
| C5 | OMe | 56.21 | 1 |
| C18 | G | 63.82 | 1 |
| C28 | B | 78.23 | 1 |
| C16 | A2 | 105.47 | 1 |
| C17 | A6 | 105.47 | 1 |
| C8 | B2 | 112.95 | 1 |
| C9 | B5 | 116.01 | 1 |
| C15 | CB | 117.39 | 1 |
| C7 | B6 | 120.63 | 1 |
| C13 | C3 | 122.38 | 1 |
| C14 | C5 | 122.38 | 1 |
| C6 | B1 | 122.55 | 1 |
| C10 | C2 | 129.69 | 1 |
| C11 | C6 | 129.69 | 1 |
| C21 | C1 | 131.49 | 1 |
| C20 | A1 | 132.49 | 1 |
| C31 | A4 | 132.55 | 1 |
| C12 | CA | 144.28 | 1 |
| C25 | B4 | 146.32 | 1 |
| C24 | B3 | 149.51 | 1 |
| C26 | A3 | 151.95 | 1 |
| C27 | A5 | 151.95 | 1 |
| C23 | C4 | 152.13 | 1 |
| C29 | CG | 165.85 | 1 |
| C19 | AcC=O | 167.63 | 4 |
| C20 | AcC=O | 168.94 | 4 |
| C30 | A | 194.02 | 1 |