N,N-di(4-methoxybenzyl)amine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02195 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3 | |
| Note 1 | 3.53,3.63 contaminants |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N,N-di(4-methoxybenzyl)amine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 3.85 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 3.85 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 3.85 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 3.85 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 3.85 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 3.85 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 7.052 | 1.5 | 0 | 0 | 9.068 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.052 | 0 | 0 | 0 | 9.068 | 0 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.052 | 1.5 | 0 | 0 | 9.068 | 0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.052 | 0 | 0 | 0 | 9.068 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 1.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 0 | 0 | 0 | 0 | 0 | 0 |
| 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 1.5 | 0 | 0 | 0 | 0 |
| 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.402 | 0 | 0 | 0 | 0 |
| 34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.188 | -14.0 | 0 | 0 |
| 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.188 | 0 | 0 |
| 36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.188 | -14.0 |
| 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.188 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665189 | standard |
| 7.04466 | 0.271151 | standard |
| 7.05962 | 0.294033 | standard |
| 7.39449 | 0.294163 | standard |
| 7.40956 | 0.270154 | standard |
| 3.84992 | 1.0 | standard |
| 4.18822 | 0.668984 | standard |
| 6.90413 | 0.132259 | standard |
| 7.13378 | 0.447629 | standard |
| 7.32033 | 0.44769 | standard |
| 7.55006 | 0.132159 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.666796 | standard |
| 6.96094 | 0.172854 | standard |
| 7.11262 | 0.395922 | standard |
| 7.3416 | 0.39582 | standard |
| 7.49317 | 0.172861 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.666818 | standard |
| 6.98679 | 0.197875 | standard |
| 7.10007 | 0.36838 | standard |
| 7.35415 | 0.367886 | standard |
| 7.46739 | 0.198318 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.666237 | standard |
| 6.99497 | 0.206947 | standard |
| 7.09554 | 0.358745 | standard |
| 7.35868 | 0.358923 | standard |
| 7.45914 | 0.207263 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665522 | standard |
| 7.00135 | 0.21451 | standard |
| 7.09175 | 0.350834 | standard |
| 7.3624 | 0.351204 | standard |
| 7.45277 | 0.214367 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.666019 | standard |
| 7.02831 | 0.247906 | standard |
| 7.07335 | 0.318283 | standard |
| 7.38076 | 0.317566 | standard |
| 7.42584 | 0.248093 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665823 | standard |
| 7.03665 | 0.258935 | standard |
| 7.06661 | 0.306352 | standard |
| 7.3875 | 0.306528 | standard |
| 7.41753 | 0.258598 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.66571 | standard |
| 7.04069 | 0.265036 | standard |
| 7.06317 | 0.299794 | standard |
| 7.39094 | 0.300084 | standard |
| 7.41349 | 0.264904 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665559 | standard |
| 7.04308 | 0.269072 | standard |
| 7.0611 | 0.295553 | standard |
| 7.39311 | 0.29709 | standard |
| 7.41113 | 0.26791 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.6666 | standard |
| 7.04466 | 0.271266 | standard |
| 7.05962 | 0.294339 | standard |
| 7.39449 | 0.29449 | standard |
| 7.40956 | 0.270325 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665634 | standard |
| 7.04574 | 0.275854 | standard |
| 7.05865 | 0.288302 | standard |
| 7.39557 | 0.289874 | standard |
| 7.40837 | 0.275481 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665886 | standard |
| 7.04621 | 0.276501 | standard |
| 7.05815 | 0.288834 | standard |
| 7.39596 | 0.289082 | standard |
| 7.40798 | 0.276378 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665759 | standard |
| 7.04653 | 0.276433 | standard |
| 7.05785 | 0.288358 | standard |
| 7.39636 | 0.290435 | standard |
| 7.40758 | 0.276208 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665842 | standard |
| 7.04722 | 0.277357 | standard |
| 7.05727 | 0.286193 | standard |
| 7.39695 | 0.287661 | standard |
| 7.40689 | 0.277565 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665869 | standard |
| 7.04752 | 0.281696 | standard |
| 7.05697 | 0.285137 | standard |
| 7.39714 | 0.282692 | standard |
| 7.4067 | 0.280045 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.666044 | standard |
| 7.04771 | 0.281119 | standard |
| 7.05677 | 0.283322 | standard |
| 7.39745 | 0.285085 | standard |
| 7.4064 | 0.280689 | standard |
| 3.84991 | 1.0 | standard |
| 4.18823 | 0.665113 | standard |
| 7.04879 | 0.281059 | standard |
| 7.05568 | 0.284607 | standard |
| 7.39843 | 0.281596 | standard |
| 7.40531 | 0.28428 | standard |