Lignin_cw_compound_213 (C27 H32 O12)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 548.53578
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: Saturated (Source: Tracey Duch)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.36 | 4 |
| C2 | AcMe | 20.64 | 4 |
| C3 | AcMe | 20.97 | 4 |
| C4 | AcMe | 20.97 | 4 |
| C5 | BOMe | 55.80 | 1 |
| C6 | AOMe | 56.14 | 1 |
| C7 | AOMe | 56.14 | 1 |
| C14 | G | 62.91 | 1 |
| C13 | BA | 66.08 | 1 |
| C26 | A | 74.57 | 1 |
| C25 | B | 80.14 | 1 |
| C11 | A2 | 104.02 | 1 |
| C12 | A6 | 104.02 | 1 |
| C10 | B2 | 112.70 | 1 |
| C9 | B5 | 118.12 | 1 |
| C8 | B6 | 121.15 | 1 |
| C27 | A4 | 128.79 | 1 |
| C19 | B1 | 130.88 | 1 |
| C20 | A1 | 134.63 | 1 |
| C21 | B4 | 147.90 | 1 |
| C22 | B3 | 150.60 | 1 |
| C23 | A3 | 152.14 | 1 |
| C24 | A5 | 152.14 | 1 |
| C18 | A4AcC=O | 168.42 | 1 |
| C17 | AAcC=O | 169.60 | 1 |
| C16 | GAcC=O | 170.48 | 1 |
| C15 | BAAcC=O | 170.79 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.24 | 4 |
| C2 | AcMe | 20.63 | 4 |
| C3 | AcMe | 20.83 | 4 |
| C4 | AcMe | 20.95 | 4 |
| C5 | BOMe | 56.31 | 1 |
| C6 | AOMe | 56.55 | 1 |
| C7 | AOMe | 56.55 | 1 |
| C14 | G | 63.59 | 1 |
| C13 | BA | 66.35 | 1 |
| C26 | A | 75.64 | 1 |
| C25 | B | 80.72 | 1 |
| C11 | A2 | 105.13 | 1 |
| C12 | A6 | 105.13 | 1 |
| C10 | B2 | 113.94 | 1 |
| C9 | B5 | 118.67 | 1 |
| C8 | B6 | 121.77 | 1 |
| C27 | A4 | 129.70 | 1 |
| C19 | B1 | 132.09 | 1 |
| C20 | A1 | 136.18 | 1 |
| C21 | B4 | 148.97 | 1 |
| C22 | B3 | 151.57 | 1 |
| C23 | A3 | 153.21 | 1 |
| C24 | A5 | 153.21 | 1 |
| C18 | A4AcC=O | 168.46 | 1 |
| C17 | AAcC=O | 170.02 | 1 |
| C16 | GAcC=O | 170.72 | 1 |
| C15 | BAAcC=O | 170.88 | 1 |
| H41 | AcMe | 1.98 | 4 |
| H42 | AcMe | 1.98 | 4 |
| H40 | AcMe | 1.98 | 4 |
| H45 | AcMe | 2.03 | 4 |
| H43 | AcMe | 2.03 | 4 |
| H44 | AcMe | 2.03 | 4 |
| H48 | AcMe | 2.09 | 4 |
| H47 | AcMe | 2.09 | 4 |
| H46 | AcMe | 2.09 | 4 |
| H49 | A4AcMe | 2.21 | 1 |
| H51 | A4AcMe | 2.21 | 1 |
| H50 | A4AcMe | 2.21 | 1 |
| H57 | AOMe | 3.80 | 1 |
| H56 | AOMe | 3.80 | 1 |
| H55 | AOMe | 3.80 | 1 |
| H60 | AOMe | 3.80 | 1 |
| H59 | AOMe | 3.80 | 1 |
| H58 | AOMe | 3.80 | 1 |
| H53 | BOMe | 3.83 | 1 |
| H52 | BOMe | 3.83 | 1 |
| H54 | BOMe | 3.83 | 1 |
| H68 | G1 | 4.05 | 1 |
| H69 | G2 | 4.27 | 1 |
| H70 | B | 4.81 | 1 |
| H66 | BA | 5.02 | 1 |
| H67 | BA | 5.02 | 1 |
| H71 | A | 6.08 | 1 |
| H64 | A2 | 6.86 | 1 |
| H65 | A6 | 6.86 | 1 |
| H61 | B6 | 6.91 | 1 |
| H62 | B5 | 7.03 | 1 |
| H63 | B2 | 7.05 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.03 | 4 |
| C2 | AcMe | 20.38 | 4 |
| C3 | AcMe | 20.65 | 4 |
| C4 | AcMe | 20.65 | 4 |
| C5 | BOMe | 55.60 | 1 |
| C6 | AOMe | 55.98 | 1 |
| C7 | AOMe | 55.98 | 1 |
| C14 | G | 63.37 | 1 |
| C13 | BA | 65.28 | 1 |
| C26 | A | 74.48 | 1 |
| C25 | B | 79.02 | 1 |
| C11 | A2 | 103.94 | 1 |
| C12 | A6 | 103.94 | 1 |
| C10 | B2 | 112.86 | 1 |
| C9 | B5 | 116.91 | 1 |
| C8 | B6 | 120.69 | 1 |
| C27 | A4 | 127.92 | 1 |
| C19 | B1 | 130.30 | 1 |
| C20 | A1 | 134.92 | 1 |
| C21 | B4 | 147.38 | 1 |
| C22 | B3 | 149.79 | 1 |
| C23 | A3 | 151.55 | 1 |
| C24 | A5 | 151.55 | 1 |
| C18 | A4AcC=O | 167.88 | 1 |
| C17 | AAcC=O | 169.32 | 1 |
| C16 | GAcC=O | 167.94 | 1 |
| C15 | BAAcC=O | 170.15 | 1 |