4-[(Dimethylamino)methyl]-2,6-dimethylphenol hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01589 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H17NO.ClH/c1-8-5-10(7-12(3)4)6-9(2)11(8)13;/h5-6,13H,7H2,1-4H3;1H | |
| Note 1 | 14,15,16,17,18,19?20,21,22,23,24,25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-[(Dimethylamino)methyl]-2,6-dimethylphenol hydrochloride | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 1.684 | 7.32 | 7.32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 1.684 | 7.32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 1.684 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 1.684 | 7.32 | 7.32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 1.684 | 7.32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 1.684 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 2.802 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.802 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.802 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.802 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.802 | -14.0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.802 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.119 | 1.5 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.119 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.159 | -14.0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.159 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.68418 | 0.991173 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.333107 | standard |
| 7.11879 | 0.33325 | standard |
| 1.68418 | 1.0 | standard |
| 2.8022 | 0.997728 | standard |
| 4.15897 | 0.332097 | standard |
| 7.11879 | 0.333231 | standard |
| 1.68418 | 1.0 | standard |
| 2.8022 | 0.998187 | standard |
| 4.15897 | 0.332982 | standard |
| 7.11879 | 0.333472 | standard |
| 1.68418 | 1.0 | standard |
| 2.8022 | 0.999387 | standard |
| 4.15897 | 0.332345 | standard |
| 7.11879 | 0.333399 | standard |
| 1.68418 | 1.0 | standard |
| 2.8022 | 0.999162 | standard |
| 4.15897 | 0.332899 | standard |
| 7.11879 | 0.33349 | standard |
| 1.68418 | 1.0 | standard |
| 2.8022 | 0.999905 | standard |
| 4.15897 | 0.332428 | standard |
| 7.11879 | 0.333556 | standard |
| 1.68418 | 0.999281 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.333151 | standard |
| 7.11879 | 0.333587 | standard |
| 1.68418 | 0.997737 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.332882 | standard |
| 7.11879 | 0.333327 | standard |
| 1.68418 | 0.995607 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.332863 | standard |
| 7.11879 | 0.333548 | standard |
| 1.68418 | 0.993374 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.332765 | standard |
| 7.11879 | 0.333392 | standard |
| 1.68418 | 0.991185 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.333122 | standard |
| 7.11879 | 0.33325 | standard |
| 1.68418 | 0.987887 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.332905 | standard |
| 7.11879 | 0.333302 | standard |
| 1.68418 | 0.986265 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.333223 | standard |
| 7.11879 | 0.333617 | standard |
| 1.68418 | 0.984138 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.332708 | standard |
| 7.11879 | 0.333515 | standard |
| 1.68418 | 0.980694 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.332889 | standard |
| 7.11879 | 0.333513 | standard |
| 1.68418 | 0.979015 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.333066 | standard |
| 7.11879 | 0.333474 | standard |
| 1.68418 | 0.977312 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.333281 | standard |
| 7.11879 | 0.333451 | standard |
| 1.68418 | 0.96439 | standard |
| 2.8022 | 1.0 | standard |
| 4.15897 | 0.33279 | standard |
| 7.11879 | 0.33347 | standard |