Ethyl 4-aminobenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02169 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 | |
| Note 1 | 18,19?20,21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ethyl 4-aminobenzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|
| 13 | 1.348 | -14.0 | -14.0 | 7.59 | 7.59 | 0 | 0 | 0 | 0 |
| 14 | 0 | 1.348 | -14.0 | 7.59 | 7.59 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 1.348 | 7.59 | 7.59 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 4.326 | -14.0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 4.326 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.852 | 1.5 | 9.173 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.852 | 0 | 9.173 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.822 | 1.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.822 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.33522 | 0.511034 | standard |
| 1.34789 | 1.00086 | standard |
| 1.36052 | 0.510753 | standard |
| 4.30727 | 0.175103 | standard |
| 4.31989 | 0.50382 | standard |
| 4.33256 | 0.504038 | standard |
| 4.34518 | 0.174958 | standard |
| 6.81444 | 0.554236 | standard |
| 6.82972 | 0.554234 | standard |
| 7.84479 | 0.557129 | standard |
| 7.85996 | 0.556564 | standard |
| 1.15331 | 0.435587 | standard |
| 1.34212 | 1.0 | standard |
| 1.53073 | 0.56211 | standard |
| 4.0518 | 0.200377 | standard |
| 4.23902 | 0.504499 | standard |
| 4.42796 | 0.453025 | standard |
| 4.61841 | 0.138999 | standard |
| 6.69539 | 0.467369 | standard |
| 6.92383 | 0.713966 | standard |
| 7.75064 | 0.714445 | standard |
| 7.97909 | 0.467334 | standard |
| 1.21906 | 0.463091 | standard |
| 1.34526 | 1.0 | standard |
| 1.47143 | 0.544669 | standard |
| 4.14092 | 0.19287 | standard |
| 4.2668 | 0.50785 | standard |
| 4.39293 | 0.473114 | standard |
| 4.51948 | 0.151488 | standard |
| 6.74049 | 0.489819 | standard |
| 6.89253 | 0.651848 | standard |
| 7.78194 | 0.652673 | standard |
| 7.93394 | 0.490251 | standard |
| 1.25168 | 0.478871 | standard |
| 1.34642 | 1.0 | standard |
| 1.44111 | 0.533306 | standard |
| 4.18635 | 0.18896 | standard |
| 4.28102 | 0.505514 | standard |
| 4.37573 | 0.485358 | standard |
| 4.47054 | 0.15743 | standard |
| 6.76201 | 0.503824 | standard |
| 6.87593 | 0.624751 | standard |
| 7.79857 | 0.62423 | standard |
| 7.9125 | 0.50332 | standard |
| 1.26254 | 0.487577 | standard |
| 1.34674 | 1.0 | standard |
| 1.43094 | 0.5309 | standard |
| 4.20166 | 0.18746 | standard |
| 4.28583 | 0.504916 | standard |
| 4.37002 | 0.488502 | standard |
| 4.45423 | 0.16417 | standard |
| 6.769 | 0.50867 | standard |
| 6.87022 | 0.61565 | standard |
| 7.80418 | 0.615751 | standard |
| 7.90551 | 0.508256 | standard |
| 1.27118 | 0.490218 | standard |
| 1.34695 | 1.0 | standard |
| 1.42271 | 0.523993 | standard |
| 4.214 | 0.181239 | standard |
| 4.2897 | 0.504106 | standard |
| 4.36548 | 0.491687 | standard |
| 4.44132 | 0.165452 | standard |
| 6.77452 | 0.513589 | standard |
| 6.86565 | 0.60911 | standard |
| 7.80882 | 0.608917 | standard |
| 7.89996 | 0.513108 | standard |
| 1.30977 | 0.508653 | standard |
| 1.34769 | 1.0001 | standard |
| 1.3856 | 0.510642 | standard |
| 4.26966 | 0.174547 | standard |
| 4.30759 | 0.499736 | standard |
| 4.34552 | 0.505026 | standard |
| 4.38344 | 0.17463 | standard |
| 6.79889 | 0.543293 | standard |
| 6.84439 | 0.570871 | standard |
| 7.83009 | 0.5713 | standard |
| 7.87562 | 0.542397 | standard |
| 1.32253 | 0.509759 | standard |
| 1.34782 | 1.00001 | standard |
| 1.37311 | 0.510559 | standard |
| 4.28844 | 0.17447 | standard |
| 4.31369 | 0.501804 | standard |
| 4.33898 | 0.503076 | standard |
| 4.36426 | 0.174463 | standard |
| 6.80677 | 0.552608 | standard |
| 6.8371 | 0.559705 | standard |
| 7.83741 | 0.560581 | standard |
| 7.86774 | 0.552685 | standard |
| 1.3289 | 0.510786 | standard |
| 1.34785 | 1.00002 | standard |
| 1.36679 | 0.510576 | standard |
| 4.29785 | 0.174791 | standard |
| 4.3168 | 0.503186 | standard |
| 4.33577 | 0.503791 | standard |
| 4.35475 | 0.174761 | standard |
| 6.8106 | 0.555067 | standard |
| 6.83335 | 0.558184 | standard |
| 7.84105 | 0.556081 | standard |
| 7.86379 | 0.55639 | standard |
| 1.33267 | 0.510952 | standard |
| 1.34789 | 1.0006 | standard |
| 1.36303 | 0.511494 | standard |
| 4.30345 | 0.174943 | standard |
| 4.31867 | 0.503571 | standard |
| 4.33384 | 0.503622 | standard |
| 4.349 | 0.174704 | standard |
| 6.81297 | 0.557145 | standard |
| 6.83119 | 0.555177 | standard |
| 7.84332 | 0.5574 | standard |
| 7.86154 | 0.555119 | standard |
| 1.33522 | 0.510944 | standard |
| 1.34789 | 1.00086 | standard |
| 1.36052 | 0.510637 | standard |
| 4.30727 | 0.175066 | standard |
| 4.31989 | 0.503823 | standard |
| 4.33256 | 0.504183 | standard |
| 4.34518 | 0.174922 | standard |
| 6.81444 | 0.553604 | standard |
| 6.82971 | 0.554468 | standard |
| 7.84479 | 0.556982 | standard |
| 7.85996 | 0.556571 | standard |
| 1.33706 | 0.511201 | standard |
| 1.34789 | 1.00116 | standard |
| 1.35871 | 0.511672 | standard |
| 4.30995 | 0.175229 | standard |
| 4.32078 | 0.503729 | standard |
| 4.33166 | 0.504938 | standard |
| 4.34246 | 0.175295 | standard |
| 6.81563 | 0.556302 | standard |
| 6.82863 | 0.554533 | standard |
| 7.84588 | 0.557205 | standard |
| 7.85887 | 0.557329 | standard |
| 1.3378 | 0.511755 | standard |
| 1.34789 | 1.00133 | standard |
| 1.35802 | 0.511601 | standard |
| 4.31104 | 0.175251 | standard |
| 4.32116 | 0.504564 | standard |
| 4.33128 | 0.504365 | standard |
| 4.34137 | 0.17531 | standard |
| 6.81602 | 0.557128 | standard |
| 6.82813 | 0.55654 | standard |
| 7.84627 | 0.557066 | standard |
| 7.85848 | 0.556962 | standard |
| 1.33842 | 0.512014 | standard |
| 1.34789 | 1.00151 | standard |
| 1.35738 | 0.511846 | standard |
| 4.31198 | 0.175091 | standard |
| 4.32146 | 0.503998 | standard |
| 4.33096 | 0.505253 | standard |
| 4.34043 | 0.175135 | standard |
| 6.81642 | 0.556597 | standard |
| 6.82774 | 0.559937 | standard |
| 7.84666 | 0.556895 | standard |
| 7.85809 | 0.556782 | standard |
| 1.33948 | 0.511649 | standard |
| 1.34789 | 1.0019 | standard |
| 1.35634 | 0.511965 | standard |
| 4.31357 | 0.175197 | standard |
| 4.32197 | 0.504756 | standard |
| 4.3304 | 0.504804 | standard |
| 4.33884 | 0.175125 | standard |
| 6.817 | 0.554578 | standard |
| 6.82715 | 0.557269 | standard |
| 7.84725 | 0.554845 | standard |
| 7.8574 | 0.557423 | standard |
| 1.33991 | 0.512883 | standard |
| 1.34789 | 1.00211 | standard |
| 1.35586 | 0.51296 | standard |
| 4.31421 | 0.175432 | standard |
| 4.32224 | 0.505424 | standard |
| 4.33018 | 0.505153 | standard |
| 4.3382 | 0.175475 | standard |
| 6.8173 | 0.559755 | standard |
| 6.82685 | 0.558644 | standard |
| 7.84755 | 0.555996 | standard |
| 7.8571 | 0.558688 | standard |
| 1.3403 | 0.510247 | standard |
| 1.34793 | 1.0 | standard |
| 1.35547 | 0.511238 | standard |
| 4.3148 | 0.17476 | standard |
| 4.32244 | 0.503303 | standard |
| 4.32999 | 0.502995 | standard |
| 4.3376 | 0.174805 | standard |
| 6.8176 | 0.558334 | standard |
| 6.82666 | 0.553865 | standard |
| 7.84785 | 0.558343 | standard |
| 7.85691 | 0.553991 | standard |
| 1.34209 | 0.510208 | standard |
| 1.34793 | 1.0 | standard |
| 1.35376 | 0.509461 | standard |
| 4.31748 | 0.175026 | standard |
| 4.32326 | 0.501762 | standard |
| 4.32909 | 0.502717 | standard |
| 4.33493 | 0.174869 | standard |
| 6.81858 | 0.55521 | standard |
| 6.82557 | 0.55925 | standard |
| 7.84883 | 0.555345 | standard |
| 7.85582 | 0.553852 | standard |