S-b-S (C28 H34 O13)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 578.56176
This is of the category: b-O-4 Dimers, 3-Carbon Sidechain
Concentration: 36 mg/ml (Source: Sally Ralph)
Spectrometer: Bruker WM - 250 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | A4AcMe | 20.48 | 1 |
| C2 | GAcMe | 20.77 | 1 |
| C1 | BAAcMe | 21.06 | 1 |
| C3 | AAcMe | 21.10 | 1 |
| C5 | OMe | 56.05 | 4 |
| C6 | OMe | 56.05 | 4 |
| C7 | OMe | 56.17 | 4 |
| C8 | OMe | 56.17 | 4 |
| C14 | G | 62.73 | 1 |
| C13 | BA | 66.45 | 1 |
| C26 | A | 74.19 | 1 |
| C25 | B | 80.79 | 1 |
| C11 | A2 | 103.92 | 1 |
| C12 | A6 | 103.92 | 1 |
| C9 | B2 | 105.47 | 1 |
| C10 | B6 | 105.47 | 1 |
| C20 | A4 | 128.44 | 1 |
| C21 | B1 | 132.02 | 1 |
| C22 | B4 | 135.09 | 1 |
| C20 | A1 | 135.59 | 1 |
| C23 | A3 | 151.90 | 1 |
| C24 | A5 | 151.90 | 1 |
| C21 | B3 | 153.19 | 1 |
| C22 | B5 | 153.19 | 1 |
| C18 | A4AcC=O | 168.64 | 1 |
| C17 | AAcC=O | 169.54 | 1 |
| C16 | GAcC=O | 170.84 | 1 |
| C15 | BAAcC=O | 170.92 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | A4AcMe | 20.35 | 1 |
| C2 | GAcMe | 20.71 | 1 |
| C1 | BAAcMe | 20.93 | 1 |
| C3 | AAcMe | 21.04 | 1 |
| C5 | OMe | 56.50 | 4 |
| C6 | OMe | 56.50 | 4 |
| C7 | OMe | 56.58 | 4 |
| C8 | OMe | 56.58 | 4 |
| C14 | G | 63.42 | 1 |
| C13 | BA | 66.71 | 1 |
| C26 | A | 75.41 | 1 |
| C25 | B | 81.55 | 1 |
| C11 | A2 | 104.61 | 1 |
| C12 | A6 | 104.61 | 1 |
| C9 | B2 | 106.29 | 1 |
| C10 | B6 | 106.29 | 1 |
| C20 | A4 | 129.41 | 1 |
| C21 | B1 | 133.40 | 1 |
| C22 | B4 | 136.29 | 1 |
| C20 | A1 | 136.76 | 1 |
| C23 | A3 | 153.12 | 1 |
| C24 | A5 | 153.12 | 1 |
| C21 | B3 | 154.13 | 1 |
| C22 | B5 | 154.13 | 1 |
| C18 | A4AcC=O | 168.64 | 1 |
| C17 | AAcC=O | 170.09 | 1 |
| C16 | GAcC=O | 170.81 | 1 |
| C15 | BAAcC=O | 170.97 | 1 |
| H45 | GAcMe | 1.86 | 1 |
| H46 | GAcMe | 1.86 | 1 |
| H47 | GAcMe | 1.86 | 1 |
| H43 | BAAcMe | 2.05 | 1 |
| H42 | BAAcMe | 2.05 | 1 |
| H44 | BAAcMe | 2.05 | 1 |
| H50 | AAcMe | 2.14 | 1 |
| H49 | AAcMe | 2.14 | 1 |
| H48 | AAcMe | 2.14 | 1 |
| H52 | A4AcMe | 2.22 | 1 |
| H51 | A4AcMe | 2.22 | 1 |
| H53 | A4AcMe | 2.22 | 1 |
| H54 | OMe | 3.81 | 4 |
| H56 | OMe | 3.81 | 4 |
| H55 | OMe | 3.81 | 4 |
| H58 | OMe | 3.81 | 4 |
| H57 | OMe | 3.81 | 4 |
| H59 | OMe | 3.81 | 4 |
| H60 | OMe | 3.82 | 4 |
| H62 | OMe | 3.82 | 4 |
| H61 | OMe | 3.82 | 4 |
| H64 | OMe | 3.82 | 4 |
| H65 | OMe | 3.82 | 4 |
| H63 | OMe | 3.82 | 4 |
| H72 | G1 | 4.18 | 1 |
| H73 | G2 | 4.43 | 1 |
| H74 | B | 4.74 | 1 |
| H70 | BA | 5.02 | 1 |
| H71 | BA | 5.02 | 1 |
| H75 | A | 6.08 | 1 |
| H66 | B2 | 6.71 | 1 |
| H67 | B6 | 6.71 | 1 |
| H68 | A2 | 6.78 | 1 |
| H69 | A6 | 6.78 | 1 |
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | A4AcMe | 20.06 | 1 |
| C2 | GAcMe | 20.29 | 1 |
| C1 | BAAcMe | 20.64 | 1 |
| C3 | AAcMe | 20.66 | 1 |
| C5 | OMe | 55.74 | 4 |
| C6 | OMe | 55.74 | 4 |
| C7 | OMe | 55.88 | 4 |
| C8 | OMe | 55.88 | 4 |
| C14 | G | 62.09 | 1 |
| C13 | BA | 65.58 | 1 |
| C26 | A | 73.88 | 1 |
| C25 | B | 79.96 | 1 |
| C11 | A2 | 103.18 | 1 |
| C12 | A6 | 103.18 | 1 |
| C9 | B2 | 105.20 | 1 |
| C10 | B6 | 105.20 | 1 |
| C20 | A4 | 127.45 | 1 |
| C21 | B1 | 131.90 | 1 |
| C22 | B4 | 134.12 | 1 |
| C20 | A1 | 135.26 | 1 |
| C23 | A3 | 151.47 | 1 |
| C24 | A5 | 151.47 | 1 |
| C21 | B3 | 152.47 | 1 |
| C22 | B5 | 152.47 | 1 |
| C18 | A4AcC=O | 168.10 | 1 |
| C17 | AAcC=O | 169.35 | 1 |
| C16 | GAcC=O | 169.97 | 1 |
| C15 | BAAcC=O | 170.20 | 1 |