4'-Methoxyacetophenone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01893 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 | |
| Note 1 | 20,21?18,19 | |
| Note 2 | 12,13,14?15,16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4'-Methoxyacetophenone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 2.618 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.618 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.618 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 3.911 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 3.911 | -14.0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 3.911 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 8.018 | 1.5 | 9.39 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.018 | 0 | 9.39 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.092 | 1.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.092 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61821 | 1.0 | standard |
| 3.91111 | 0.999538 | standard |
| 7.08394 | 0.282232 | standard |
| 7.0995 | 0.282781 | standard |
| 8.01033 | 0.282792 | standard |
| 8.0259 | 0.280998 | standard |