4-(Trifluoromethoxy)phenylacetonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02084 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2 | |
| Note 1 | 15,16?17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Trifluoromethoxy)phenylacetonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|
| 15 | 7.484 | 1.5 | 8.495 | 0 | 0 | 0 |
| 16 | 0 | 7.484 | 0 | 8.495 | 0 | 0 |
| 17 | 0 | 0 | 7.363 | 1.5 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.363 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.968 | -14.0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.968 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.96804 | 1.0 | standard |
| 7.35601 | 0.377543 | standard |
| 7.37008 | 0.472476 | standard |
| 7.47758 | 0.473258 | standard |
| 7.49157 | 0.377596 | standard |
| 3.96804 | 0.692178 | standard |
| 7.19373 | 0.0510893 | standard |
| 7.23549 | 0.0410671 | standard |
| 7.42382 | 1.0 | standard |
| 7.61239 | 0.0410591 | standard |
| 7.65395 | 0.0510711 | standard |
| 3.96804 | 1.0 | standard |
| 7.25816 | 0.114644 | standard |
| 7.40527 | 0.931021 | standard |
| 7.44232 | 0.931562 | standard |
| 7.58941 | 0.1146 | standard |
| 3.96804 | 1.0 | standard |
| 7.28925 | 0.154422 | standard |
| 7.39808 | 0.77093 | standard |
| 7.44954 | 0.77118 | standard |
| 7.55833 | 0.154509 | standard |
| 3.96804 | 1.0 | standard |
| 7.29924 | 0.172576 | standard |
| 7.39545 | 0.727732 | standard |
| 7.45217 | 0.728618 | standard |
| 7.54837 | 0.172333 | standard |
| 3.96804 | 1.0 | standard |
| 7.30698 | 0.189033 | standard |
| 7.39324 | 0.696447 | standard |
| 7.45434 | 0.696844 | standard |
| 7.54071 | 0.188949 | standard |
| 3.96804 | 1.0 | standard |
| 7.33862 | 0.288567 | standard |
| 7.38108 | 0.562257 | standard |
| 7.46654 | 0.562685 | standard |
| 7.50896 | 0.289033 | standard |
| 3.96804 | 1.0 | standard |
| 7.34771 | 0.332273 | standard |
| 7.37593 | 0.517887 | standard |
| 7.47172 | 0.517028 | standard |
| 7.49987 | 0.332317 | standard |
| 3.96804 | 1.0 | standard |
| 7.35198 | 0.354428 | standard |
| 7.37307 | 0.495779 | standard |
| 7.47455 | 0.494814 | standard |
| 7.49564 | 0.355179 | standard |
| 3.96804 | 1.0 | standard |
| 7.35444 | 0.368966 | standard |
| 7.37126 | 0.482006 | standard |
| 7.47633 | 0.481989 | standard |
| 7.49318 | 0.36839 | standard |
| 3.96804 | 1.0 | standard |
| 7.35601 | 0.377543 | standard |
| 7.37008 | 0.472478 | standard |
| 7.47758 | 0.47326 | standard |
| 7.49157 | 0.377597 | standard |
| 3.96804 | 1.0 | standard |
| 7.35709 | 0.384194 | standard |
| 7.36919 | 0.466294 | standard |
| 7.47849 | 0.466401 | standard |
| 7.49049 | 0.384323 | standard |
| 3.96804 | 1.0 | standard |
| 7.35758 | 0.386235 | standard |
| 7.3688 | 0.463415 | standard |
| 7.47878 | 0.463306 | standard |
| 7.4901 | 0.386651 | standard |
| 3.96804 | 1.0 | standard |
| 7.35798 | 0.390809 | standard |
| 7.3685 | 0.460458 | standard |
| 7.47918 | 0.46336 | standard |
| 7.48971 | 0.388323 | standard |
| 3.96804 | 1.0 | standard |
| 7.35857 | 0.393369 | standard |
| 7.36791 | 0.4573 | standard |
| 7.47967 | 0.457293 | standard |
| 7.48902 | 0.392684 | standard |
| 3.96804 | 1.0 | standard |
| 7.35886 | 0.3951 | standard |
| 7.36771 | 0.456444 | standard |
| 7.47986 | 0.454057 | standard |
| 7.48875 | 0.393679 | standard |
| 3.96804 | 1.0 | standard |
| 7.35906 | 0.395426 | standard |
| 7.36752 | 0.453612 | standard |
| 7.48006 | 0.453567 | standard |
| 7.48852 | 0.397734 | standard |
| 3.96804 | 1.0 | standard |
| 7.36015 | 0.405379 | standard |
| 7.36664 | 0.447005 | standard |
| 7.48105 | 0.450494 | standard |
| 7.48754 | 0.402181 | standard |