Lignin_cw_compound_3028 (C22 H30 O7)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 406.4694
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: Saturated (Source: Sally Ralph)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 13.70 | 1 |
| C6 | BB | 24.47 | 1 |
| C9 | A | 37.65 | 1 |
| C8 | BA | 38.24 | 1 |
| C2 | AOMe | 55.96 | 1 |
| C3 | AOMe | 55.96 | 1 |
| C4 | BOMe | 56.19 | 1 |
| C5 | BOMe | 56.19 | 1 |
| C13 | G | 62.19 | 1 |
| C16 | B | 84.19 | 1 |
| C9 | B2 | 105.42 | 1 |
| C10 | B6 | 105.42 | 1 |
| C11 | A2 | 106.12 | 1 |
| C12 | A6 | 106.12 | 1 |
| C15 | A1 | 129.21 | 1 |
| C22 | B4 | 133.07 | 1 |
| C21 | A4 | 133.28 | 1 |
| C14 | B1 | 138.64 | 1 |
| C17 | A3 | 146.75 | 1 |
| C18 | A5 | 146.75 | 1 |
| C19 | B3 | 152.92 | 1 |
| C20 | B5 | 152.92 | 1 |
| H31 | BG | 0.917 | 1 |
| H30 | BG | 0.917 | 1 |
| H32 | BG | 0.917 | 1 |
| H45 | BB | 1.592 | 1 |
| H46 | BB | 1.592 | 1 |
| H47 | BA | 2.489 | 1 |
| H48 | BA | 2.489 | 1 |
| H49 | A1 | 2.950 | 1 |
| H50 | A2 | 3.175 | 1 |
| H55 | G1 | 3.408 | 1 |
| H56 | G2 | 3.542 | 1 |
| H58 | GOH | 3.47 | 1 |
| H33 | AOMe | 3.798 | 1 |
| H35 | AOMe | 3.798 | 1 |
| H34 | AOMe | 3.798 | 1 |
| H36 | AOMe | 3.798 | 1 |
| H37 | AOMe | 3.798 | 1 |
| H38 | AOMe | 3.798 | 1 |
| H39 | BOMe | 3.829 | 1 |
| H41 | BOMe | 3.829 | 1 |
| H40 | BOMe | 3.829 | 1 |
| H43 | BOMe | 3.829 | 1 |
| H42 | BOMe | 3.829 | 1 |
| H44 | BOMe | 3.829 | 1 |
| H57 | B | 4.152 | 1 |
| H51 | B2 | 6.386 | 1 |
| H52 | B6 | 6.386 | 1 |
| H53 | A2 | 6.498 | 1 |
| H54 | A6 | 6.498 | 1 |
| H59 | ArOH | 5.493 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 14.06 | 1 |
| C6 | BB | 25.30 | 1 |
| C9 | A | 38.38 | 1 |
| C8 | BA | 38.80 | 1 |
| C2 | AOMe | 56.43 | 1 |
| C3 | AOMe | 56.43 | 1 |
| C4 | BOMe | 56.58 | 1 |
| C5 | BOMe | 56.58 | 1 |
| C13 | G | 62.93 | 1 |
| C16 | B | 85.20 | 1 |
| C9 | B2 | 106.57 | 1 |
| C10 | B6 | 106.57 | 1 |
| C11 | A2 | 107.83 | 1 |
| C12 | A6 | 107.83 | 1 |
| C15 | A1 | 129.69 | 1 |
| C22 | B4 | 134.94 | 1 |
| C21 | A4 | 135.24 | 1 |
| C14 | B1 | 139.10 | 1 |
| C17 | A3 | 148.44 | 1 |
| C18 | A5 | 148.44 | 1 |
| C19 | B3 | 154.07 | 1 |
| C20 | B5 | 154.07 | 1 |
| H31 | BG | 0.917 | 1 |
| H30 | BG | 0.917 | 1 |
| H32 | BG | 0.917 | 1 |
| H45 | BB | 1.620 | 1 |
| H46 | BB | 1.620 | 1 |
| H47 | BA | 2.525 | 1 |
| H48 | BA | 2.525 | 1 |
| H49 | A1 | 2.925 | 1 |
| H50 | A2 | 3.074 | 1 |
| H55 | G1 | 3.402 | 1 |
| H56 | G2 | 3.486 | 1 |
| H58 | GOH | 3.47 | 1 |
| H33 | AOMe | 3.793 | 1 |
| H35 | AOMe | 3.793 | 1 |
| H34 | AOMe | 3.793 | 1 |
| H36 | AOMe | 3.793 | 1 |
| H37 | AOMe | 3.793 | 1 |
| H38 | AOMe | 3.793 | 1 |
| H39 | BOMe | 3.825 | 1 |
| H41 | BOMe | 3.825 | 1 |
| H40 | BOMe | 3.825 | 1 |
| H43 | BOMe | 3.825 | 1 |
| H42 | BOMe | 3.825 | 1 |
| H44 | BOMe | 3.825 | 1 |
| H57 | B | 4.142 | 1 |
| H51 | B2 | 6.544 | 1 |
| H52 | B6 | 6.544 | 1 |
| H53 | A2 | 6.573 | 1 |
| H54 | A6 | 6.573 | 1 |
| H59 | ArOH | 6.949 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 13.82 | 1 |
| C6 | BB | 24.18 | 1 |
| C9 | A | 37.35 | 1 |
| C8 | BA | 37.60 | 1 |
| C2 | AOMe | 55.91 | 1 |
| C3 | AOMe | 55.91 | 1 |
| C4 | BOMe | 55.97 | 1 |
| C5 | BOMe | 55.97 | 1 |
| C13 | G | 61.88 | 1 |
| C16 | B | 83.32 | 1 |
| C9 | B2 | 105.67 | 1 |
| C10 | B6 | 105.67 | 1 |
| C11 | A2 | 106.89 | 1 |
| C12 | A6 | 106.89 | 1 |
| C15 | A1 | 128.54 | 1 |
| C22 | B4 | 133.46 | 1 |
| C21 | A4 | 133.70 | 1 |
| C14 | B1 | 137.61 | 1 |
| C17 | A3 | 147.65 | 1 |
| C18 | A5 | 147.65 | 1 |
| C19 | B3 | 152.79 | 1 |
| C20 | B5 | 152.79 | 1 |
| H31 | BG | 0.879 | 1 |
| H30 | BG | 0.879 | 1 |
| H32 | BG | 0.879 | 1 |
| H45 | BB | 1.562 | 1 |
| H46 | BB | 1.562 | 1 |
| H47 | BA | 2.45 | 1 |
| H48 | BA | 2.45 | 1 |
| H49 | A1 | 2.756 | 1 |
| H50 | A2 | 2.868 | 1 |
| H58 | GOH | 4.334 | 1 |
| H33 | AOMe | 3.692 | 1 |
| H35 | AOMe | 3.692 | 1 |
| H34 | AOMe | 3.692 | 1 |
| H36 | AOMe | 3.692 | 1 |
| H37 | AOMe | 3.692 | 1 |
| H38 | AOMe | 3.692 | 1 |
| H39 | BOMe | 3.696 | 1 |
| H41 | BOMe | 3.696 | 1 |
| H40 | BOMe | 3.696 | 1 |
| H43 | BOMe | 3.696 | 1 |
| H42 | BOMe | 3.696 | 1 |
| H44 | BOMe | 3.696 | 1 |
| H57 | B | 4.103 | 1 |
| H51 | B2 | 6.449 | 1 |
| H52 | B6 | 6.449 | 1 |
| H53 | A2 | 6.462 | 1 |
| H54 | A6 | 6.462 | 1 |
| H59 | ArOH | 8.044 | 1 |