N-{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}-N-methylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03094 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3 | |
| Note 1 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}-N-methylamine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.786 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.786 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.786 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.519 | 8.351 | 8.351 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.877 | 1.5 | 1.641 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.571 | 1.493 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 8.011 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.393 | -14.0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.393 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.762 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666667 | standard |
| 7.50459 | 0.0638309 | standard |
| 7.51842 | 0.162797 | standard |
| 7.5322 | 0.114564 | standard |
| 7.56485 | 0.138635 | standard |
| 7.57875 | 0.0825069 | standard |
| 7.76212 | 0.333106 | standard |
| 7.87013 | 0.112835 | standard |
| 7.88387 | 0.104829 | standard |
| 8.01068 | 0.213509 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666667 | standard |
| 7.24372 | 0.0130251 | standard |
| 7.47368 | 0.131202 | standard |
| 7.50131 | 0.125542 | standard |
| 7.59706 | 0.400142 | standard |
| 7.67835 | 0.13827 | standard |
| 7.76255 | 0.449996 | standard |
| 7.90162 | 0.113577 | standard |
| 8.02663 | 0.248327 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.66625 | standard |
| 7.33973 | 0.0164421 | standard |
| 7.47935 | 0.130126 | standard |
| 7.51033 | 0.128163 | standard |
| 7.5269 | 0.134411 | standard |
| 7.58029 | 0.353318 | standard |
| 7.76233 | 0.366416 | standard |
| 7.81612 | 0.129794 | standard |
| 7.88221 | 0.103192 | standard |
| 7.92503 | 0.0749414 | standard |
| 7.99287 | 0.21347 | standard |
| 8.01202 | 0.233005 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666588 | standard |
| 7.38749 | 0.01891 | standard |
| 7.49178 | 0.13162 | standard |
| 7.5391 | 0.14167 | standard |
| 7.5728 | 0.342368 | standard |
| 7.76212 | 0.357284 | standard |
| 7.81348 | 0.098952 | standard |
| 7.83122 | 0.103932 | standard |
| 7.87365 | 0.0907554 | standard |
| 7.91124 | 0.0664792 | standard |
| 7.9559 | 0.0722222 | standard |
| 8.01137 | 0.226674 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.664167 | standard |
| 7.40414 | 0.020862 | standard |
| 7.49595 | 0.13142 | standard |
| 7.56836 | 0.338758 | standard |
| 7.61666 | 0.0458082 | standard |
| 7.76222 | 0.351477 | standard |
| 7.82059 | 0.0898565 | standard |
| 7.8359 | 0.0984211 | standard |
| 7.87187 | 0.0863826 | standard |
| 7.90963 | 0.0680711 | standard |
| 7.9283 | 0.0578021 | standard |
| 7.94541 | 0.064083 | standard |
| 8.01076 | 0.220256 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666656 | standard |
| 7.41643 | 0.0231651 | standard |
| 7.49924 | 0.130536 | standard |
| 7.56589 | 0.335931 | standard |
| 7.61249 | 0.0437351 | standard |
| 7.76219 | 0.344272 | standard |
| 7.8261 | 0.084741 | standard |
| 7.83979 | 0.0953551 | standard |
| 7.8598 | 0.080607 | standard |
| 7.86991 | 0.0830201 | standard |
| 7.88615 | 0.0643432 | standard |
| 7.90783 | 0.068673 | standard |
| 7.92106 | 0.0600291 | standard |
| 7.93761 | 0.0612783 | standard |
| 8.01116 | 0.214571 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666675 | standard |
| 7.47097 | 0.0386387 | standard |
| 7.51228 | 0.134807 | standard |
| 7.55021 | 0.263611 | standard |
| 7.59098 | 0.0415014 | standard |
| 7.59636 | 0.0424651 | standard |
| 7.76212 | 0.334561 | standard |
| 7.80948 | 0.00993913 | standard |
| 7.85903 | 0.100942 | standard |
| 7.88743 | 0.0606412 | standard |
| 7.89674 | 0.0861152 | standard |
| 7.90524 | 0.062525 | standard |
| 7.9533 | 0.00559713 | standard |
| 8.0109 | 0.214122 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666859 | standard |
| 7.48829 | 0.0488548 | standard |
| 7.5157 | 0.147998 | standard |
| 7.5424 | 0.15048 | standard |
| 7.56082 | 0.153926 | standard |
| 7.58798 | 0.0571122 | standard |
| 7.76212 | 0.334308 | standard |
| 7.86428 | 0.109969 | standard |
| 7.89059 | 0.098084 | standard |
| 8.01076 | 0.215347 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666514 | standard |
| 7.49656 | 0.0556306 | standard |
| 7.51721 | 0.156024 | standard |
| 7.53766 | 0.13088 | standard |
| 7.56257 | 0.14692 | standard |
| 7.58327 | 0.069172 | standard |
| 7.76212 | 0.333841 | standard |
| 7.86706 | 0.112004 | standard |
| 7.88723 | 0.10176 | standard |
| 8.01069 | 0.214337 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.664923 | standard |
| 7.50142 | 0.0602257 | standard |
| 7.518 | 0.160354 | standard |
| 7.53443 | 0.120666 | standard |
| 7.56387 | 0.142344 | standard |
| 7.5805 | 0.0768772 | standard |
| 7.76212 | 0.332693 | standard |
| 7.8689 | 0.113094 | standard |
| 7.88525 | 0.10366 | standard |
| 8.01064 | 0.214448 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666608 | standard |
| 7.50459 | 0.0638281 | standard |
| 7.51842 | 0.162791 | standard |
| 7.5322 | 0.11456 | standard |
| 7.56485 | 0.138631 | standard |
| 7.57875 | 0.0825039 | standard |
| 7.76212 | 0.333094 | standard |
| 7.87013 | 0.112832 | standard |
| 7.88387 | 0.104825 | standard |
| 8.01068 | 0.213503 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666853 | standard |
| 7.50682 | 0.0665954 | standard |
| 7.5187 | 0.164498 | standard |
| 7.53051 | 0.110225 | standard |
| 7.56565 | 0.134109 | standard |
| 7.57751 | 0.086744 | standard |
| 7.76212 | 0.333181 | standard |
| 7.87108 | 0.112207 | standard |
| 7.88287 | 0.105364 | standard |
| 8.01066 | 0.213673 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666421 | standard |
| 7.50771 | 0.0677164 | standard |
| 7.51877 | 0.165247 | standard |
| 7.52987 | 0.108294 | standard |
| 7.56588 | 0.133754 | standard |
| 7.57702 | 0.0875432 | standard |
| 7.76212 | 0.333116 | standard |
| 7.87148 | 0.112595 | standard |
| 7.88247 | 0.106161 | standard |
| 8.01065 | 0.214271 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.665472 | standard |
| 7.5085 | 0.0686864 | standard |
| 7.51887 | 0.165541 | standard |
| 7.52922 | 0.106905 | standard |
| 7.56618 | 0.131618 | standard |
| 7.57656 | 0.0901396 | standard |
| 7.76212 | 0.332945 | standard |
| 7.87177 | 0.111688 | standard |
| 7.88213 | 0.106627 | standard |
| 8.01069 | 0.214522 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666667 | standard |
| 7.50979 | 0.0704614 | standard |
| 7.51899 | 0.166317 | standard |
| 7.52823 | 0.10449 | standard |
| 7.56669 | 0.13016 | standard |
| 7.57587 | 0.092239 | standard |
| 7.76212 | 0.333212 | standard |
| 7.87238 | 0.111833 | standard |
| 7.88159 | 0.106422 | standard |
| 8.01066 | 0.214137 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666669 | standard |
| 7.51029 | 0.0711613 | standard |
| 7.51907 | 0.166403 | standard |
| 7.52784 | 0.10345 | standard |
| 7.56688 | 0.129395 | standard |
| 7.57564 | 0.093446 | standard |
| 7.76212 | 0.333224 | standard |
| 7.87257 | 0.112747 | standard |
| 7.88127 | 0.106661 | standard |
| 8.01066 | 0.214372 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666134 | standard |
| 7.51078 | 0.0718313 | standard |
| 7.51909 | 0.166652 | standard |
| 7.52744 | 0.102483 | standard |
| 7.56702 | 0.129126 | standard |
| 7.57539 | 0.0935161 | standard |
| 7.76212 | 0.333127 | standard |
| 7.87275 | 0.111867 | standard |
| 7.88109 | 0.107015 | standard |
| 8.01063 | 0.215663 | standard |
| 2.78564 | 1.0 | standard |
| 4.39325 | 0.666954 | standard |
| 7.51286 | 0.0763313 | standard |
| 7.51921 | 0.16808 | standard |
| 7.52565 | 0.0969409 | standard |
| 7.56786 | 0.124867 | standard |
| 7.57424 | 0.0987611 | standard |
| 7.76212 | 0.333419 | standard |
| 7.87376 | 0.110206 | standard |
| 7.88009 | 0.108706 | standard |
| 8.01063 | 0.212331 | standard |