4-Hydroxy-3,5-dimethylbenzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03602 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Hydroxy-3,5-dimethylbenzonitrile | 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 | |
|---|---|---|---|---|---|---|---|---|
| 12 | 2.215 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.215 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.215 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 2.215 | -14.0 | -14.0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 2.215 | -14.0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 2.215 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.419 | 1.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.419 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332731 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332961 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332687 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332684 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332861 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332887 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332885 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332952 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332809 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332648 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332773 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.333264 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332734 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.332972 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.333171 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.333035 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.333053 | standard |
| 2.21532 | 1.0 | standard |
| 7.41883 | 0.333087 | standard |