Erone Diacetate (C21 H22 O8)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 402.39458
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain, a-C=O
Concentration: 60 mg/ml (Source: Larry L. Landucci)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.62 | 4 |
| C2 | AcMe | 20.75 | 4 |
| C3 | OMe | 55.75 | 4 |
| C4 | OMe | 56.08 | 4 |
| C12 | G | 64.36 | 1 |
| C20 | B | 80.58 | 1 |
| C11 | A2 | 112.73 | 1 |
| C7 | B2 | 112.73 | 1 |
| C8 | B5 | 118.53 | 1 |
| C6 | B6 | 121.04 | 1 |
| C9 | A6 | 122.34 | 1 |
| C5 | B1 | 122.97 | 1 |
| C10 | A5 | 123.66 | 1 |
| C15 | A1 | 133.67 | 1 |
| C18 | A4 | 144.38 | 1 |
| C17 | B4 | 146.82 | 1 |
| C16 | B3 | 150.43 | 1 |
| C19 | A3 | 151.47 | 1 |
| C14 | A4AcC=O | 168.30 | 1 |
| C13 | GAcC=O | 170.82 | 1 |
| C21 | A | 194.59 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | AcMe | 20.48 | 4 |
| C2 | AcMe | 20.64 | 4 |
| C3 | OMe | 56.16 | 4 |
| C4 | OMe | 56.46 | 4 |
| C12 | G | 64.66 | 1 |
| C20 | B | 80.50 | 1 |
| C11 | A2 | 113.45 | 1 |
| C7 | B2 | 113.93 | 1 |
| C8 | B5 | 118.58 | 1 |
| C6 | B6 | 121.67 | 1 |
| C9 | A6 | 122.81 | 1 |
| C5 | B1 | 124.04 | 1 |
| C10 | A5 | 124.04 | 1 |
| C15 | A1 | 134.87 | 1 |
| C18 | A4 | 145.35 | 1 |
| C17 | B4 | 147.86 | 1 |
| C16 | B3 | 151.40 | 1 |
| C19 | A3 | 152.50 | 1 |
| C14 | A4AcC=O | 168.58 | 1 |
| C13 | GAcC=O | 170.90 | 1 |
| C21 | A | 195.10 | 1 |
| H30 | AcMe | 1.98 | 4 |
| H31 | AcMe | 1.98 | 4 |
| H32 | AcMe | 1.98 | 4 |
| H35 | AcMe | 2.27 | 4 |
| H34 | AcMe | 2.27 | 4 |
| H33 | AcMe | 2.27 | 4 |
| H37 | OMe | 3.76 | 4 |
| H36 | OMe | 3.76 | 4 |
| H38 | OMe | 3.76 | 4 |
| H39 | OMe | 3.88 | 4 |
| H40 | OMe | 3.88 | 4 |
| H41 | OMe | 3.88 | 4 |
| H49 | G1 | 4.49 | 1 |
| H50 | G2 | 4.65 | 1 |
| H51 | B | 5.84 | 1 |
| H48 | A2 | 7.81 | 1 |
| H46 | A6 | 7.81 | 1 |
| H47 | A5 | 7.23 | 1 |