Simulanol (C21 H24 O7)
Authors: Sally Ralph, John Ralph, Larry L. Landucci
From: NMR Database of Lignin and Cell Wall Model Compounds.
Natural Isotopic formula weight: 388.41106
This is of the category: b-5 Dimers
Concentration: Saturated (Source: Hoon Kim and Kris Moreel)
Spectrometer: Bruker DRX - 360 MHz
Assigned chemical shifts
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C15 | AB | 54.78 | 1 |
| C3 | BOMe | 56.44 | 1 |
| C1 | AOMe | 56.67 | 1 |
| C2 | AOMe | 56.67 | 1 |
| C6 | BG | 63.39 | 1 |
| C11 | AG | 64.52 | 1 |
| C20 | AA | 88.74 | 1 |
| C9 | A2 | 104.55 | 1 |
| C10 | A6 | 104.55 | 1 |
| C8 | B2 | 111.80 | 1 |
| C7 | B6 | 116.07 | 1 |
| C4 | BB | 128.38 | 1 |
| C14 | B5 | 130.47 | 1 |
| C5 | BA | 130.52 | 1 |
| C12 | B1 | 131.95 | 1 |
| C13 | A1 | 133.30 | 1 |
| C19 | A4 | 136.68 | 1 |
| C18 | B3 | 145.16 | 1 |
| C16 | A3 | 148.74 | 1 |
| C17 | A5 | 148.74 | 1 |
| C21 | B4 | 148.95 | 1 |
| H29 | AOMe | 3.79 | 1 |
| H30 | AOMe | 3.79 | 1 |
| H31 | AOMe | 3.79 | 1 |
| H32 | AOMe | 3.79 | 1 |
| H33 | AOMe | 3.79 | 1 |
| H34 | AOMe | 3.79 | 1 |
| H35 | BOMe | 3.86 | 1 |
| H36 | BOMe | 3.86 | 1 |
| H37 | BOMe | 3.86 | 1 |
| H48 | AB | 3.54 | 1 |
| H40 | BG | 4.19 | 1 |
| H41 | BG | 4.19 | 1 |
| H49 | AA | 5.54 | 1 |
| H38 | BB | 6.23 | 1 |
| H39 | BA | 6.52 | 1 |
| H44 | A2 | 6.74 | 1 |
| H45 | A6 | 6.74 | 1 |
| H42 | B2 | 6.84 | 1 |
| H43 | B6 | 6.97 | 1 |
| H52 | A4-OH | 7.19 | 1 |