4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzylamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01770 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H15N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8,13H2,1-2H3 | |
| Note 1 | 16,17,18?19,20,21 | |
| Note 2 | 22,23?24,25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzylamine | 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 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.251 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.251 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.251 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 2.273 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 2.273 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 2.273 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.498 | 1.5 | 7.964 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.498 | 0 | 7.964 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.603 | 1.5 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.603 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.189 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.262 | -14.0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.262 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.998595 | standard |
| 4.26213 | 0.662555 | standard |
| 6.18932 | 0.330207 | standard |
| 7.49101 | 0.249055 | standard |
| 7.50418 | 0.316058 | standard |
| 7.59713 | 0.316058 | standard |
| 7.6103 | 0.249054 | standard |
| 2.26228 | 1.0 | standard |
| 4.26213 | 0.399912 | standard |
| 6.18932 | 0.199432 | standard |
| 7.33765 | 0.0286211 | standard |
| 7.55065 | 0.630242 | standard |
| 7.76365 | 0.0285681 | standard |
| 2.25553 | 1.0 | standard |
| 2.26899 | 0.999283 | standard |
| 4.26213 | 0.475932 | standard |
| 6.18932 | 0.237706 | standard |
| 7.39805 | 0.0517631 | standard |
| 7.53712 | 0.484779 | standard |
| 7.56419 | 0.484777 | standard |
| 7.70325 | 0.0517433 | standard |
| 2.25263 | 0.999725 | standard |
| 2.27194 | 1.0 | standard |
| 4.26213 | 0.532676 | standard |
| 6.18932 | 0.265327 | standard |
| 7.42743 | 0.0777192 | standard |
| 7.52978 | 0.432081 | standard |
| 7.57156 | 0.43231 | standard |
| 7.67387 | 0.0777142 | standard |
| 2.25211 | 0.999938 | standard |
| 2.27246 | 1.0 | standard |
| 4.26213 | 0.552745 | standard |
| 6.18932 | 0.275526 | standard |
| 7.43679 | 0.090259 | standard |
| 7.52742 | 0.42013 | standard |
| 7.57388 | 0.420128 | standard |
| 7.66452 | 0.090252 | standard |
| 2.2518 | 1.0 | standard |
| 2.27276 | 0.999004 | standard |
| 4.26213 | 0.568474 | standard |
| 6.18932 | 0.282991 | standard |
| 7.44424 | 0.102158 | standard |
| 7.52539 | 0.410556 | standard |
| 7.57591 | 0.410554 | standard |
| 7.65707 | 0.102153 | standard |
| 2.25118 | 1.00009 | standard |
| 2.27339 | 0.999719 | standard |
| 4.26213 | 0.636392 | standard |
| 6.18932 | 0.316679 | standard |
| 7.47449 | 0.178975 | standard |
| 7.51428 | 0.366623 | standard |
| 7.58702 | 0.366623 | standard |
| 7.62681 | 0.178974 | standard |
| 2.25114 | 1.00001 | standard |
| 2.27343 | 0.998845 | standard |
| 4.26213 | 0.652828 | standard |
| 6.18932 | 0.324156 | standard |
| 7.48318 | 0.213724 | standard |
| 7.50956 | 0.34347 | standard |
| 7.59174 | 0.34347 | standard |
| 7.61812 | 0.213724 | standard |
| 2.25113 | 0.999035 | standard |
| 2.27344 | 1.0 | standard |
| 4.26213 | 0.658667 | standard |
| 6.18932 | 0.328159 | standard |
| 7.48718 | 0.23175 | standard |
| 7.50696 | 0.330479 | standard |
| 7.59434 | 0.330479 | standard |
| 7.61412 | 0.23175 | standard |
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.999805 | standard |
| 4.26213 | 0.661476 | standard |
| 6.18932 | 0.329493 | standard |
| 7.4895 | 0.241834 | standard |
| 7.50529 | 0.323001 | standard |
| 7.59601 | 0.321779 | standard |
| 7.6118 | 0.241853 | standard |
| 2.25113 | 0.999716 | standard |
| 2.27344 | 1.0 | standard |
| 4.26213 | 0.662836 | standard |
| 6.18932 | 0.330075 | standard |
| 7.49101 | 0.24916 | standard |
| 7.50418 | 0.316194 | standard |
| 7.59713 | 0.316194 | standard |
| 7.6103 | 0.24916 | standard |
| 2.25113 | 0.999539 | standard |
| 2.27344 | 1.0 | standard |
| 4.26213 | 0.663772 | standard |
| 6.18932 | 0.328971 | standard |
| 7.49209 | 0.255115 | standard |
| 7.50328 | 0.313178 | standard |
| 7.59802 | 0.313158 | standard |
| 7.60924 | 0.254454 | standard |
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.99935 | standard |
| 4.26213 | 0.663796 | standard |
| 6.18932 | 0.330652 | standard |
| 7.49249 | 0.256905 | standard |
| 7.503 | 0.309718 | standard |
| 7.59831 | 0.309718 | standard |
| 7.60882 | 0.256905 | standard |
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.998832 | standard |
| 4.26213 | 0.663997 | standard |
| 6.18932 | 0.331065 | standard |
| 7.49284 | 0.257753 | standard |
| 7.5027 | 0.30827 | standard |
| 7.5986 | 0.30827 | standard |
| 7.60846 | 0.257753 | standard |
| 2.25113 | 0.999441 | standard |
| 2.27344 | 1.0 | standard |
| 4.26213 | 0.664797 | standard |
| 6.18932 | 0.330438 | standard |
| 7.49347 | 0.262247 | standard |
| 7.50221 | 0.306035 | standard |
| 7.59909 | 0.306036 | standard |
| 7.60783 | 0.262247 | standard |
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.999157 | standard |
| 4.26213 | 0.665136 | standard |
| 6.18932 | 0.331508 | standard |
| 7.49366 | 0.262055 | standard |
| 7.50201 | 0.306098 | standard |
| 7.59929 | 0.306098 | standard |
| 7.60764 | 0.262055 | standard |
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.9996 | standard |
| 4.26213 | 0.665313 | standard |
| 6.18932 | 0.331348 | standard |
| 7.49385 | 0.262401 | standard |
| 7.50182 | 0.303656 | standard |
| 7.59948 | 0.303656 | standard |
| 7.60745 | 0.262401 | standard |
| 2.25113 | 1.0 | standard |
| 2.27344 | 0.999958 | standard |
| 4.26213 | 0.665837 | standard |
| 6.18932 | 0.332823 | standard |
| 7.49484 | 0.267454 | standard |
| 7.50093 | 0.301885 | standard |
| 7.60038 | 0.301885 | standard |
| 7.60647 | 0.267454 | standard |