Lignin_cw_compound_2042 (C22 H22 O7)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 398.40588
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: Saturated (Source: Stephane Quideau)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | CH3 | 14.06 | 1 |
| C3 | B3OMe | 56.15 | 1 |
| C2 | A3OMe | 55.47 | 1 |
| C4 | CH2 | 61.37 | 1 |
| C12 | B2 | 111.31 | 1 |
| C13 | A2 | 112.06 | 1 |
| C10 | B5 | 114.11 | 1 |
| C9 | A5 | 114.57 | 1 |
| C8 | B6 | 122.87 | 1 |
| C16 | A1 | 124.41 | 1 |
| C7 | A6 | 125.42 | 1 |
| C5 | BB | 127.19 | 1 |
| C14 | A | 127.90 | 1 |
| C15 | B1 | 128.83 | 1 |
| C21 | B | 137.35 | 1 |
| C19 | A3 | 146.51 | 1 |
| C17 | A4 | 147.59 | 1 |
| C18 | B4 | 148.54 | 1 |
| C20 | B3 | 149.21 | 1 |
| C6 | BA | 152.33 | 1 |
| C22 | G | 163.19 | 1 |
| C11 | BG | 193.42 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | CH3 | 14.48 | 1 |
| C3 | B3OMe | 56.55 | 1 |
| C2 | A3OMe | 55.94 | 1 |
| C4 | CH2 | 61.76 | 1 |
| C12 | B2 | 112.58 | 1 |
| C13 | A2 | 113.81 | 1 |
| C10 | B5 | 114.66 | 1 |
| C9 | A5 | 116.03 | 1 |
| C8 | B6 | 123.76 | 1 |
| C16 | A1 | 125.16 | 1 |
| C7 | A6 | 126.08 | 1 |
| C5 | BB | 128.29 | 1 |
| C14 | A | 128.16 | 1 |
| C15 | B1 | 130.13 | 1 |
| C21 | B | 138.31 | 1 |
| C19 | A3 | 148.31 | 1 |
| C17 | A4 | 149.53 | 1 |
| C18 | B4 | 149.58 | 1 |
| C20 | B3 | 150.38 | 1 |
| C6 | BA | 153.18 | 1 |
| C22 | G | 163.70 | 1 |
| C11 | BG | 193.89 | 1 |
| H30 | CH3 | 1.21 | 1 |
| H32 | CH3 | 1.21 | 1 |
| H31 | CH3 | 1.21 | 1 |
| H34 | A3OMe | 3.73 | 1 |
| H33 | A3OMe | 3.73 | 1 |
| H35 | A3OMe | 3.73 | 1 |
| H37 | B3OMe | 4.00 | 1 |
| H38 | B3OMe | 4.00 | 1 |
| H36 | B3OMe | 4.00 | 1 |
| H39 | CH2 | 4.21 | 1 |
| H40 | CH2 | 4.21 | 1 |
| H41 | BB | 6.70 | 1 |
| H45 | A5 | 6.81 | 1 |
| H46 | B5 | 6.83 | 1 |
| H44 | B6 | 7.18 | 1 |
| H43 | A6 | 7.23 | 1 |
| H50 | A | 7.38 | 1 |
| H49 | A2 | 7.49 | 1 |
| H48 | B2 | 7.50 | 1 |
| H42 | BA | 7.58 | 1 |
| H47 | BG | 9.65 | 1 |
| H51 | ArOH | 8.14 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | CH3 | 14.05 | 1 |
| C3 | B3OMe | 55.97 | 1 |
| C2 | A3OMe | 55.11 | 1 |
| C4 | CH2 | 60.99 | 1 |
| C12 | B2 | 111.82 | 1 |
| C13 | A2 | 113.35 | 1 |
| C10 | B5 | 113.44 | 1 |
| C9 | A5 | 115.59 | 1 |
| C8 | B6 | 123.13 | 1 |
| C16 | A1 | 123.13 | 1 |
| C7 | A6 | 124.85 | 1 |
| C5 | BB | 128.89 | 1 |
| C14 | A | 127.35 | 1 |
| C15 | B1 | 127.53 | 1 |
| C21 | B | 136.34 | 1 |
| C19 | A3 | 147.45 | 1 |
| C17 | A4 | 147.90 | 1 |
| C18 | B4 | 148.78 | 1 |
| C20 | B3 | 148.86 | 1 |
| C6 | BA | 152.98 | 1 |
| C22 | G | 162.62 | 1 |
| C11 | BG | 194.19 | 1 |