2,2-Dimethyl-1-(2-thienyl)propan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03034 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3 | |
| Note 1 | 22?23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,2-Dimethyl-1-(2-thienyl)propan-1-one | 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 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 1.393 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 1.393 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 1.393 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 1.393 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 1.393 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 1.393 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 1.393 | -14.0 | -14.0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.393 | -14.0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.393 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.239 | 5.188 | 5.083 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.045 | 1.106 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.828 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.39297 | 1.0 | standard |
| 7.2307 | 0.0300659 | standard |
| 7.23926 | 0.0575262 | standard |
| 7.24781 | 0.0300659 | standard |
| 7.82448 | 0.0453632 | standard |
| 7.83248 | 0.0443393 | standard |
| 8.04128 | 0.0442666 | standard |
| 8.04931 | 0.0442632 | standard |
| 1.39297 | 1.0 | standard |
| 7.10069 | 0.0214531 | standard |
| 7.22745 | 0.0550882 | standard |
| 7.35446 | 0.042064 | standard |
| 7.78156 | 0.056005 | standard |
| 7.90936 | 0.0421401 | standard |
| 7.97671 | 0.0564931 | standard |
| 8.10485 | 0.0392261 | standard |
| 1.39297 | 1.0 | standard |
| 7.1491 | 0.0239473 | standard |
| 7.234 | 0.0564494 | standard |
| 7.31907 | 0.037722 | standard |
| 7.7946 | 0.0517593 | standard |
| 7.87683 | 0.0398621 | standard |
| 8.00001 | 0.0500811 | standard |
| 8.08532 | 0.0409031 | standard |
| 1.39297 | 1.0 | standard |
| 7.17247 | 0.025335 | standard |
| 7.23628 | 0.0568899 | standard |
| 7.30016 | 0.0356776 | standard |
| 7.80209 | 0.049837 | standard |
| 7.86353 | 0.0407041 | standard |
| 8.01157 | 0.048389 | standard |
| 8.0754 | 0.0418621 | standard |
| 1.39297 | 1.0 | standard |
| 7.18019 | 0.025819 | standard |
| 7.23693 | 0.057021 | standard |
| 7.29373 | 0.0350153 | standard |
| 7.80468 | 0.049186 | standard |
| 7.85937 | 0.0410341 | standard |
| 8.01539 | 0.0478393 | standard |
| 8.07202 | 0.0421351 | standard |
| 1.39297 | 1.0 | standard |
| 7.18632 | 0.0262151 | standard |
| 7.23737 | 0.0570734 | standard |
| 7.28858 | 0.0344862 | standard |
| 7.80685 | 0.048718 | standard |
| 7.856 | 0.0413631 | standard |
| 8.01843 | 0.047463 | standard |
| 8.06941 | 0.042386 | standard |
| 1.39297 | 1.0 | standard |
| 7.2132 | 0.0280614 | standard |
| 7.23886 | 0.0573464 | standard |
| 7.26443 | 0.0322192 | standard |
| 7.81719 | 0.0466602 | standard |
| 7.84132 | 0.0429532 | standard |
| 8.0323 | 0.045907 | standard |
| 8.05739 | 0.043497 | standard |
| 1.39297 | 1.0 | standard |
| 7.222 | 0.0287133 | standard |
| 7.23911 | 0.057339 | standard |
| 7.25612 | 0.0314979 | standard |
| 7.82065 | 0.0460421 | standard |
| 7.83647 | 0.0432417 | standard |
| 8.03715 | 0.045656 | standard |
| 8.05341 | 0.0434221 | standard |
| 1.39297 | 1.0 | standard |
| 7.22635 | 0.029476 | standard |
| 7.2392 | 0.057482 | standard |
| 7.25196 | 0.0306911 | standard |
| 7.8226 | 0.0455603 | standard |
| 7.83452 | 0.043832 | standard |
| 8.03921 | 0.0445917 | standard |
| 8.05147 | 0.0445905 | standard |
| 1.39297 | 1.0 | standard |
| 7.22902 | 0.0300992 | standard |
| 7.23921 | 0.057452 | standard |
| 7.24949 | 0.0300609 | standard |
| 7.82386 | 0.044185 | standard |
| 7.83337 | 0.0450293 | standard |
| 8.04038 | 0.0449414 | standard |
| 8.05012 | 0.0440935 | standard |
| 1.39297 | 1.0 | standard |
| 7.2307 | 0.0300659 | standard |
| 7.23926 | 0.0575274 | standard |
| 7.24781 | 0.0300659 | standard |
| 7.82448 | 0.0453642 | standard |
| 7.83248 | 0.0443395 | standard |
| 8.04128 | 0.0442666 | standard |
| 8.04931 | 0.0442644 | standard |
| 1.39297 | 1.0 | standard |
| 7.23199 | 0.0301012 | standard |
| 7.23926 | 0.057517 | standard |
| 7.24662 | 0.0300478 | standard |
| 7.82512 | 0.0446926 | standard |
| 7.83193 | 0.0446926 | standard |
| 8.04183 | 0.0446292 | standard |
| 8.04875 | 0.0446292 | standard |
| 1.39297 | 1.0 | standard |
| 7.23248 | 0.0301073 | standard |
| 7.23926 | 0.0575104 | standard |
| 7.24613 | 0.0300498 | standard |
| 7.82536 | 0.0446202 | standard |
| 7.83168 | 0.0446202 | standard |
| 8.04208 | 0.0445524 | standard |
| 8.04851 | 0.0445525 | standard |
| 1.39297 | 1.0 | standard |
| 7.23288 | 0.0300911 | standard |
| 7.23926 | 0.0575099 | standard |
| 7.24563 | 0.0300911 | standard |
| 7.82558 | 0.0446836 | standard |
| 7.83156 | 0.0446836 | standard |
| 8.04219 | 0.0445449 | standard |
| 8.04839 | 0.0445449 | standard |
| 1.39297 | 1.0 | standard |
| 7.23357 | 0.0300781 | standard |
| 7.23926 | 0.0574747 | standard |
| 7.24494 | 0.0300781 | standard |
| 7.82581 | 0.0453505 | standard |
| 7.83124 | 0.0453505 | standard |
| 8.04252 | 0.0452742 | standard |
| 8.04806 | 0.0452742 | standard |
| 1.39297 | 1.0 | standard |
| 7.23387 | 0.0300761 | standard |
| 7.23926 | 0.0574606 | standard |
| 7.24465 | 0.0300761 | standard |
| 7.82608 | 0.0443741 | standard |
| 7.83112 | 0.0460082 | standard |
| 8.04264 | 0.045875 | standard |
| 8.04795 | 0.045875 | standard |
| 1.39297 | 1.0 | standard |
| 7.23416 | 0.0300943 | standard |
| 7.23926 | 0.0574299 | standard |
| 7.24445 | 0.0300197 | standard |
| 7.82626 | 0.0433737 | standard |
| 7.83098 | 0.0450087 | standard |
| 8.04278 | 0.0449222 | standard |
| 8.04761 | 0.0432818 | standard |
| 1.39297 | 1.0 | standard |
| 7.23535 | 0.0300559 | standard |
| 7.23931 | 0.057569 | standard |
| 7.24326 | 0.0300559 | standard |
| 7.82664 | 0.0460603 | standard |
| 7.83035 | 0.0438316 | standard |
| 8.04341 | 0.0437161 | standard |
| 8.04723 | 0.0459521 | standard |