N-methyl-(5-pyrid-4-ylthien-2-yl)methylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02880 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3 | |
| Note 1 | 24,25 very low intensity (saturation?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-methyl-(5-pyrid-4-ylthien-2-yl)methylamine | 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 | 21 | 22 | 23 | 24 | 25 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.76 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 2.76 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 2.76 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.337 | 3.817 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.676 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.707 | 1.5 | 5.893 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.707 | 0 | 5.893 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.531 | 1.5 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.531 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.481 | -14.0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.481 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.665114 | standard |
| 7.33425 | 0.177311 | standard |
| 7.34055 | 0.177312 | standard |
| 7.67268 | 0.178935 | standard |
| 7.67897 | 0.179813 | standard |
| 7.7025 | 0.293473 | standard |
| 7.71213 | 0.292838 | standard |
| 8.52644 | 0.292117 | standard |
| 8.53607 | 0.292117 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666019 | standard |
| 7.28391 | 0.139552 | standard |
| 7.3784 | 0.226912 | standard |
| 7.63198 | 0.461279 | standard |
| 7.7721 | 0.376992 | standard |
| 8.46503 | 0.338584 | standard |
| 8.61011 | 0.24557 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666029 | standard |
| 7.30308 | 0.150675 | standard |
| 7.36619 | 0.208905 | standard |
| 7.65207 | 0.439893 | standard |
| 7.71231 | 0.238353 | standard |
| 7.75226 | 0.346948 | standard |
| 8.48584 | 0.323269 | standard |
| 8.58236 | 0.260776 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.6673 | standard |
| 7.31218 | 0.15694 | standard |
| 7.35947 | 0.200739 | standard |
| 7.66731 | 0.365515 | standard |
| 7.70008 | 0.241203 | standard |
| 7.74167 | 0.332423 | standard |
| 8.49663 | 0.315817 | standard |
| 8.569 | 0.268592 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666694 | standard |
| 7.31522 | 0.159039 | standard |
| 7.3572 | 0.197979 | standard |
| 7.65858 | 0.302869 | standard |
| 7.67302 | 0.349184 | standard |
| 7.69566 | 0.256155 | standard |
| 7.7381 | 0.327119 | standard |
| 8.50033 | 0.313061 | standard |
| 8.56461 | 0.271279 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666267 | standard |
| 7.31747 | 0.160805 | standard |
| 7.35533 | 0.195635 | standard |
| 7.65936 | 0.281159 | standard |
| 7.67731 | 0.344903 | standard |
| 7.73515 | 0.323044 | standard |
| 8.50332 | 0.310832 | standard |
| 8.56118 | 0.273169 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666673 | standard |
| 7.32777 | 0.168936 | standard |
| 7.34665 | 0.18638 | standard |
| 7.66665 | 0.201106 | standard |
| 7.69185 | 0.346041 | standard |
| 7.72157 | 0.306071 | standard |
| 8.51699 | 0.301633 | standard |
| 8.54594 | 0.282315 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.663933 | standard |
| 7.33101 | 0.171287 | standard |
| 7.3437 | 0.182915 | standard |
| 7.66964 | 0.189387 | standard |
| 7.6823 | 0.190466 | standard |
| 7.6975 | 0.298558 | standard |
| 7.71691 | 0.295559 | standard |
| 8.52166 | 0.29322 | standard |
| 8.54104 | 0.288804 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666441 | standard |
| 7.33268 | 0.176385 | standard |
| 7.34212 | 0.178584 | standard |
| 7.67111 | 0.181935 | standard |
| 7.68066 | 0.183503 | standard |
| 7.70007 | 0.29662 | standard |
| 7.71446 | 0.294551 | standard |
| 8.52411 | 0.293127 | standard |
| 8.53851 | 0.291551 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666776 | standard |
| 7.33366 | 0.176571 | standard |
| 7.34124 | 0.17833 | standard |
| 7.67209 | 0.180645 | standard |
| 7.67966 | 0.180541 | standard |
| 7.70152 | 0.294108 | standard |
| 7.71311 | 0.293142 | standard |
| 8.52546 | 0.292146 | standard |
| 8.53705 | 0.291952 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.665664 | standard |
| 7.33425 | 0.177371 | standard |
| 7.34055 | 0.177371 | standard |
| 7.67268 | 0.178994 | standard |
| 7.67897 | 0.179873 | standard |
| 7.7025 | 0.293571 | standard |
| 7.71213 | 0.292936 | standard |
| 8.52644 | 0.292215 | standard |
| 8.53607 | 0.292214 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666578 | standard |
| 7.33475 | 0.17741 | standard |
| 7.34015 | 0.17741 | standard |
| 7.67317 | 0.178999 | standard |
| 7.67848 | 0.17952 | standard |
| 7.70318 | 0.293766 | standard |
| 7.71146 | 0.291389 | standard |
| 8.52712 | 0.292755 | standard |
| 8.53539 | 0.292755 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.664741 | standard |
| 7.33494 | 0.177345 | standard |
| 7.33996 | 0.177345 | standard |
| 7.67327 | 0.178007 | standard |
| 7.67838 | 0.178438 | standard |
| 7.70347 | 0.293237 | standard |
| 7.71116 | 0.292926 | standard |
| 8.52742 | 0.292441 | standard |
| 8.5351 | 0.292441 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.665419 | standard |
| 7.33504 | 0.176924 | standard |
| 7.33986 | 0.176924 | standard |
| 7.67346 | 0.17827 | standard |
| 7.67819 | 0.178615 | standard |
| 7.70366 | 0.291177 | standard |
| 7.71097 | 0.290918 | standard |
| 8.5276 | 0.290489 | standard |
| 8.53491 | 0.290489 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.663458 | standard |
| 7.33534 | 0.176968 | standard |
| 7.33957 | 0.176968 | standard |
| 7.67376 | 0.178191 | standard |
| 7.67789 | 0.178424 | standard |
| 7.70416 | 0.293972 | standard |
| 7.71058 | 0.291521 | standard |
| 8.52799 | 0.291175 | standard |
| 8.53441 | 0.29345 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.66405 | standard |
| 7.33543 | 0.176902 | standard |
| 7.33947 | 0.176901 | standard |
| 7.67386 | 0.178072 | standard |
| 7.67779 | 0.17827 | standard |
| 7.70425 | 0.292441 | standard |
| 7.71038 | 0.291912 | standard |
| 8.52819 | 0.291599 | standard |
| 8.53432 | 0.291976 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.666246 | standard |
| 7.33553 | 0.177109 | standard |
| 7.33937 | 0.177109 | standard |
| 7.67396 | 0.178243 | standard |
| 7.67769 | 0.178411 | standard |
| 7.70445 | 0.293775 | standard |
| 7.71018 | 0.293648 | standard |
| 8.52839 | 0.293362 | standard |
| 8.53412 | 0.293362 | standard |
| 2.75985 | 1.0 | standard |
| 4.48083 | 0.667598 | standard |
| 7.33603 | 0.177942 | standard |
| 7.33888 | 0.177942 | standard |
| 7.67435 | 0.177615 | standard |
| 7.6773 | 0.177692 | standard |
| 7.70513 | 0.291835 | standard |
| 7.7095 | 0.295684 | standard |
| 8.52907 | 0.295508 | standard |
| 8.53345 | 0.291603 | standard |