Lignin_cw_compound_3027 (C21 H28 O6)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 376.44342
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 | 13.77 | 1 |
| C5 | BB | 24.57 | 1 |
| C9 | AA | 37.76 | 1 |
| C6 | BA | 37.94 | 1 |
| C2 | BOMe | 55.77 | 1 |
| C3 | AOMe | 56.28 | 1 |
| C4 | AOMe | 56.28 | 1 |
| C13 | G | 63.47 | 1 |
| C16 | B | 85.35 | 1 |
| C11 | A2 | 106.13 | 1 |
| C12 | A6 | 106.13 | 1 |
| C10 | B2 | 112.30 | 1 |
| C8 | B5 | 120.04 | 1 |
| C7 | B6 | 121.03 | 1 |
| C15 | A1 | 128.98 | 1 |
| C21 | A4 | 133.32 | 1 |
| C14 | B1 | 138.31 | 1 |
| C17 | B4 | 145.32 | 1 |
| C19 | A3 | 146.97 | 1 |
| C20 | A5 | 146.97 | 1 |
| C18 | B3 | 150.89 | 1 |
| H30 | BG | 0.910 | 1 |
| H28 | BG | 0.910 | 1 |
| H29 | BG | 0.910 | 1 |
| H41 | BB | 1.589 | 1 |
| H42 | BB | 1.589 | 1 |
| H43 | BA | 2.499 | 1 |
| H44 | BA | 2.499 | 1 |
| H46 | A1 | 2.856 | 1 |
| H47 | A2 | 3.032 | 1 |
| H51 | G1 | 3.578 | 1 |
| H52 | G2 | 3.655 | 1 |
| H36 | AOMe | 3.831 | 1 |
| H35 | AOMe | 3.831 | 1 |
| H34 | AOMe | 3.831 | 1 |
| H37 | AOMe | 3.831 | 1 |
| H38 | AOMe | 3.831 | 1 |
| H39 | AOMe | 3.831 | 1 |
| H32 | BOMe | 3.841 | 1 |
| H31 | BOMe | 3.841 | 1 |
| H33 | BOMe | 3.841 | 1 |
| H53 | B | 4.160 | 1 |
| H49 | A2 | 6.478 | 1 |
| H50 | A6 | 6.478 | 1 |
| H44 | B6 | 6.628 | 1 |
| H48 | B2 | 6.697 | 1 |
| H45 | B5 | 6.651 | 1 |
| H55 | ArOH | 8.03 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 14.01 | 1 |
| C5 | BB | 25.40 | 1 |
| C9 | AA | 38.21 | 1 |
| C6 | BA | 38.23 | 1 |
| C2 | BOMe | 56.19 | 1 |
| C3 | AOMe | 56.56 | 1 |
| C4 | AOMe | 56.56 | 1 |
| C13 | G | 63.46 | 1 |
| C16 | B | 83.47 | 1 |
| C11 | A2 | 107.93 | 1 |
| C12 | A6 | 107.93 | 1 |
| C10 | B2 | 113.81 | 1 |
| C8 | B5 | 118.54 | 1 |
| C7 | B6 | 121.36 | 1 |
| C15 | A1 | 129.59 | 1 |
| C21 | A4 | 135.34 | 1 |
| C14 | B1 | 137.38 | 1 |
| C17 | B4 | 146.85 | 1 |
| C19 | A3 | 148.48 | 1 |
| C20 | A5 | 148.48 | 1 |
| C18 | B3 | 151.57 | 1 |
| H36 | BG | 0.894 | 1 |
| H35 | BG | 0.894 | 1 |
| H34 | BG | 0.894 | 1 |
| H37 | BB | 1.585 | 1 |
| H38 | BB | 1.585 | 1 |
| H39 | BA | 2.491 | 1 |
| H32 | BA | 2.491 | 1 |
| H31 | A1 | 2.85 | 1 |
| H33 | A2 | 2.922 | 1 |
| H53 | G | 3.602 | 1 |
| H49 | G | 3.602 | 1 |
| H50 | GOH | 3.734 | 1 |
| H44 | AOMe | 3.770 | 1 |
| H48 | AOMe | 3.770 | 1 |
| H45 | AOMe | 3.770 | 1 |
| H55 | AOMe | 3.770 | 1 |
| H36 | AOMe | 3.770 | 1 |
| H35 | AOMe | 3.770 | 1 |
| H34 | BOMe | 3.806 | 1 |
| H37 | BOMe | 3.806 | 1 |
| H38 | BOMe | 3.806 | 1 |
| H39 | B | 4.335 | 1 |
| H32 | A2 | 6.596 | 1 |
| H31 | A6 | 6.596 | 1 |
| H33 | B6 | 6.646 | 1 |
| H53 | B2 | 6.817 | 1 |
| H49 | B5 | 6.833 | 1 |
| H50 | ArOH | 6.940 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | BG | 13.67 | 1 |
| C5 | BB | 24.22 | 1 |
| C9 | AA | 36.90 | 1 |
| C6 | BA | 36.90 | 1 |
| C2 | BOMe | 55.47 | 1 |
| C3 | AOMe | 55.82 | 1 |
| C4 | AOMe | 55.82 | 1 |
| C13 | G | 61.84 | 1 |
| C16 | B | 80.56 | 1 |
| C11 | A2 | 106.83 | 1 |
| C12 | A6 | 106.83 | 1 |
| C10 | B2 | 112.74 | 1 |
| C8 | B5 | 115.44 | 1 |
| C7 | B6 | 120.11 | 1 |
| C15 | A1 | 128.24 | 1 |
| C21 | A4 | 133.78 | 1 |
| C14 | B1 | 135.09 | 1 |
| C17 | B4 | 145.41 | 1 |
| C19 | A3 | 147.64 | 1 |
| C20 | A5 | 147.64 | 1 |
| C18 | B3 | 149.53 | 1 |
| H36 | BG | 0.86 | 1 |
| H35 | BG | 0.86 | 1 |
| H34 | BG | 0.86 | 1 |
| H37 | BB | 1.54 | 1 |
| H38 | BB | 1.54 | 1 |
| H39 | BA | 2.45 | 1 |
| H32 | BA | 2.45 | 1 |
| H31 | A1 | 2.74 | 1 |
| H33 | A2 | 2.84 | 1 |
| H53 | GOH | 4.75 | 1 |
| H49 | AOMe | 3.68 | 1 |
| H50 | AOMe | 3.68 | 1 |
| H44 | AOMe | 3.68 | 1 |
| H48 | AOMe | 3.68 | 1 |
| H45 | AOMe | 3.68 | 1 |
| H55 | AOMe | 3.68 | 1 |
| H36 | BOMe | 3.71 | 1 |
| H35 | BOMe | 3.71 | 1 |
| H34 | BOMe | 3.71 | 1 |
| H37 | B | 4.30 | 1 |
| H38 | A2 | 6.49 | 1 |
| H39 | A6 | 6.49 | 1 |
| H32 | B6 | 6.62 | 1 |
| H31 | B2 | 6.76 | 1 |
| H33 | B5 | 6.83 | 1 |
| H53 | ArOH | 8.03 | 1 |