4-(Methylsulfonyl)benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01173 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3 | |
| Note 1 | 16,17?18,19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(Methylsulfonyl)benzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|
| 13 | 3.311 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.311 | -14.0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.311 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 8.136 | 1.5 | 7.831 | 0 |
| 17 | 0 | 0 | 0 | 0 | 8.136 | 0 | 7.831 |
| 18 | 0 | 0 | 0 | 0 | 0 | 8.064 | 1.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 8.064 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.31073 | 1.0 | standard |
| 8.05749 | 0.241834 | standard |
| 8.07042 | 0.339752 | standard |
| 8.13004 | 0.340799 | standard |
| 8.14293 | 0.24265 | standard |
| 3.31073 | 0.800878 | standard |
| 8.10019 | 1.0 | standard |
| 3.31073 | 0.936748 | standard |
| 7.96113 | 0.0521051 | standard |
| 8.10023 | 1.0 | standard |
| 8.23935 | 0.0521261 | standard |
| 3.31073 | 1.0 | standard |
| 7.99023 | 0.072738 | standard |
| 8.0955 | 0.797144 | standard |
| 8.10494 | 0.797517 | standard |
| 8.21026 | 0.072793 | standard |
| 3.31073 | 1.0 | standard |
| 7.99982 | 0.0812165 | standard |
| 8.09122 | 0.697423 | standard |
| 8.10926 | 0.69687 | standard |
| 8.20067 | 0.0812816 | standard |
| 3.31073 | 1.0 | standard |
| 8.00747 | 0.0898363 | standard |
| 8.08884 | 0.630823 | standard |
| 8.11159 | 0.631606 | standard |
| 8.19302 | 0.0898004 | standard |
| 3.31073 | 1.0 | standard |
| 8.03991 | 0.159061 | standard |
| 8.07932 | 0.437074 | standard |
| 8.12116 | 0.437074 | standard |
| 8.16057 | 0.159061 | standard |
| 3.31073 | 1.0 | standard |
| 8.04926 | 0.196678 | standard |
| 8.07526 | 0.387915 | standard |
| 8.12517 | 0.388295 | standard |
| 8.15123 | 0.196268 | standard |
| 3.31073 | 1.0 | standard |
| 8.05351 | 0.218557 | standard |
| 8.07291 | 0.363633 | standard |
| 8.12748 | 0.363609 | standard |
| 8.14695 | 0.218274 | standard |
| 3.31073 | 1.0 | standard |
| 8.05592 | 0.232751 | standard |
| 8.07143 | 0.348862 | standard |
| 8.12899 | 0.349714 | standard |
| 8.1445 | 0.232416 | standard |
| 3.31073 | 1.0 | standard |
| 8.05749 | 0.241834 | standard |
| 8.07042 | 0.339754 | standard |
| 8.13004 | 0.340801 | standard |
| 8.14293 | 0.24265 | standard |
| 3.31073 | 1.0 | standard |
| 8.05856 | 0.248333 | standard |
| 8.06963 | 0.332845 | standard |
| 8.13083 | 0.334239 | standard |
| 8.14185 | 0.249131 | standard |
| 3.31073 | 1.0 | standard |
| 8.05895 | 0.25092 | standard |
| 8.06934 | 0.330063 | standard |
| 8.13115 | 0.331527 | standard |
| 8.14143 | 0.252246 | standard |
| 3.31073 | 1.0 | standard |
| 8.05935 | 0.253137 | standard |
| 8.06904 | 0.326929 | standard |
| 8.13145 | 0.329433 | standard |
| 8.14107 | 0.253943 | standard |
| 3.31073 | 1.0 | standard |
| 8.05993 | 0.25757 | standard |
| 8.06855 | 0.323638 | standard |
| 8.13183 | 0.324284 | standard |
| 8.14045 | 0.257124 | standard |
| 3.31073 | 1.0 | standard |
| 8.06023 | 0.259513 | standard |
| 8.06835 | 0.322698 | standard |
| 8.13203 | 0.32324 | standard |
| 8.14026 | 0.259818 | standard |
| 3.31073 | 1.0 | standard |
| 8.06042 | 0.259939 | standard |
| 8.06815 | 0.321738 | standard |
| 8.13222 | 0.31989 | standard |
| 8.13996 | 0.261593 | standard |
| 3.31073 | 1.0 | standard |
| 8.0614 | 0.267096 | standard |
| 8.06738 | 0.312918 | standard |
| 8.13312 | 0.316408 | standard |
| 8.13898 | 0.269461 | standard |