1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)phenoxy] Propane (C27 H32 O11)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 532.53638
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: Saturated (Source: Sally Ralph)
Spectrometer: Bruker WM - 250 MHz
![1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)phenoxy] Propane image](/ftp/pub/bmrb/metabolomics/entry_directories/bmse010040/bmse010040.png)
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | AcMe | 20.43 | 4 |
| C3 | AcMe | 20.68 | 4 |
| C4 | AcMe | 21.03 | 4 |
| C5 | AcMe | 21.36 | 4 |
| C1 | BB | 22.01 | 1 |
| C6 | OMe | 56.25 | 1 |
| C7 | OMe | 56.25 | 1 |
| C14 | G | 62.67 | 1 |
| C15 | BA | 71.85 | 1 |
| C26 | A | 74.24 | 1 |
| C25 | B | 78.17 | 1 |
| C12 | A2 | 104.09 | 1 |
| C13 | A6 | 104.09 | 1 |
| C10 | B3 | 116.32 | 1 |
| C11 | B5 | 116.32 | 1 |
| C8 | B2 | 127.67 | 1 |
| C9 | B6 | 127.67 | 1 |
| C27 | A4 | 128.95 | 1 |
| C20 | B1 | 134.35 | 1 |
| C21 | A1 | 135.26 | 1 |
| C23 | A3 | 152.28 | 1 |
| C24 | A5 | 152.28 | 1 |
| C22 | B4 | 158.02 | 1 |
| C19 | A4AcC=O | 168.44 | 1 |
| C18 | AAcC=O | 169.69 | 1 |
| C15 | BAAcC=O | 170.30 | 1 |
| C16 | GAcC=O | 170.56 | 1 |
| H44 | AcMe | 1.99 | 4 |
| H42 | AcMe | 1.99 | 4 |
| H43 | AcMe | 1.99 | 4 |
| H46 | AcMe | 2.05 | 4 |
| H45 | AcMe | 2.05 | 4 |
| H47 | AcMe | 2.05 | 4 |
| H50 | AcMe | 2.05 | 4 |
| H49 | AcMe | 2.05 | 4 |
| H48 | AcMe | 2.05 | 4 |
| H51 | AcMe | 2.32 | 4 |
| H53 | AcMe | 2.32 | 4 |
| H52 | AcMe | 2.32 | 4 |
| H40 | BB | 1.51 | 1 |
| H39 | BB | 1.51 | 1 |
| H41 | BB | 1.51 | 1 |
| H56 | A3OMe | 3.80 | 1 |
| H55 | A3OMe | 3.80 | 1 |
| H54 | A3OMe | 3.80 | 1 |
| H59 | A5OMe | 3.80 | 1 |
| H58 | A5OMe | 3.80 | 1 |
| H57 | A5OMe | 3.80 | 1 |
| H66 | G1 | 4.06 | 1 |
| H67 | G2 | 4.25 | 1 |
| H69 | B | 4.69 | 1 |
| H68 | BA | 5.83 | 1 |
| H70 | A | 6.03 | 1 |
| H64 | A2 | 6.63 | 1 |
| H65 | A6 | 6.63 | 1 |
| H62 | B3 | 6.89 | 1 |
| H63 | B5 | 6.89 | 1 |
| H60 | B2 | 7.28 | 1 |
| H61 | B6 | 7.28 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | AcMe | 20.23 | 4 |
| C3 | AcMe | 20.60 | 4 |
| C4 | AcMe | 20.89 | 4 |
| C5 | AcMe | 21.15 | 4 |
| C1 | BB | 22.36 | 1 |
| C6 | OMe | 56.58 | 1 |
| C7 | OMe | 56.58 | 1 |
| C14 | G | 63.31 | 1 |
| C15 | BA | 72.19 | 1 |
| C26 | A | 75.45 | 1 |
| C25 | B | 79.23 | 1 |
| C12 | A2 | 105.05 | 1 |
| C13 | A6 | 105.05 | 1 |
| C10 | B3 | 117.12 | 1 |
| C11 | B5 | 117.12 | 1 |
| C8 | B2 | 128.29 | 1 |
| C9 | B6 | 128.29 | 1 |
| C27 | A4 | 129.80 | 1 |
| C20 | B1 | 135.98 | 1 |
| C21 | A1 | 136.24 | 1 |
| C23 | A3 | 153.25 | 1 |
| C24 | A5 | 153.25 | 1 |
| C22 | B4 | 159.20 | 1 |
| C19 | A4AcC=O | 168.39 | 1 |
| C18 | AAcC=O | 170.02 | 1 |
| C15 | BAAcC=O | 170.19 | 1 |
| C16 | GAcC=O | 170.68 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | AcMe | 20.04 | 4 |
| C3 | AcMe | 20.38 | 4 |
| C4 | AcMe | 20.62 | 4 |
| C5 | AcMe | 20.92 | 4 |
| C1 | BB | 21.76 | 1 |
| C6 | OMe | 56.01 | 1 |
| C7 | OMe | 56.01 | 1 |
| C14 | G | 62.15 | 1 |
| C15 | BA | 71.12 | 1 |
| C26 | A | 74.32 | 1 |
| C25 | B | 77.60 | 1 |
| C12 | A2 | 104.00 | 1 |
| C13 | A6 | 104.00 | 1 |
| C10 | B3 | 116.00 | 1 |
| C11 | B5 | 116.00 | 1 |
| C8 | B2 | 127.28 | 1 |
| C9 | B6 | 127.28 | 1 |
| C27 | A4 | 127.83 | 1 |
| C20 | B1 | 134.66 | 1 |
| C21 | A1 | 134.81 | 1 |
| C23 | A3 | 151.57 | 1 |
| C24 | A5 | 151.57 | 1 |
| C22 | B4 | 157.68 | 1 |
| C19 | A4AcC=O | 167.86 | 1 |
| C18 | AAcC=O | 169.37 | 1 |
| C15 | BAAcC=O | 169.52 | 1 |
| C16 | GAcC=O | 169.94 | 1 |