3-Aminomethylbenzoic acid methyl ester hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03813 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Aminomethylbenzoic acid methyl ester hydrochloride | 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 | 3.956 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 3.956 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.956 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.618 | 6.952 | 6.952 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.726 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 8.068 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 8.07 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.695 | -14.0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.695 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.69508 | 0.66667 | standard |
| 3.95564 | 1.0 | standard |
| 7.60611 | 0.0783905 | standard |
| 7.61766 | 0.168988 | standard |
| 7.6292 | 0.0970937 | standard |
| 7.72026 | 0.187634 | standard |
| 7.73186 | 0.152647 | standard |
| 8.06189 | 0.185435 | standard |
| 8.06974 | 0.368543 | standard |
| 8.07314 | 0.228104 | standard |
| 3.69511 | 0.671305 | standard |
| 3.95563 | 1.0 | standard |
| 7.40063 | 0.0237461 | standard |
| 7.56766 | 0.11384 | standard |
| 7.70701 | 0.426667 | standard |
| 7.83913 | 0.0825261 | standard |
| 8.00061 | 0.183523 | standard |
| 8.06843 | 0.386982 | standard |
| 3.69509 | 0.668535 | standard |
| 3.95564 | 1.0 | standard |
| 7.47854 | 0.031755 | standard |
| 7.59181 | 0.122379 | standard |
| 7.69179 | 0.395629 | standard |
| 7.79882 | 0.061538 | standard |
| 7.90817 | 0.0248341 | standard |
| 8.0388 | 0.203206 | standard |
| 8.06937 | 0.371466 | standard |
| 8.11353 | 0.135707 | standard |
| 3.69508 | 0.667738 | standard |
| 3.95564 | 1.0 | standard |
| 7.51626 | 0.0384581 | standard |
| 7.6013 | 0.129726 | standard |
| 7.69581 | 0.290177 | standard |
| 7.7804 | 0.0658882 | standard |
| 7.9289 | 0.0141543 | standard |
| 8.0354 | 0.202051 | standard |
| 8.06957 | 0.365798 | standard |
| 8.10733 | 0.149869 | standard |
| 3.69508 | 0.667537 | standard |
| 3.95564 | 1.0 | standard |
| 7.5286 | 0.0413472 | standard |
| 7.60418 | 0.134107 | standard |
| 7.67643 | 0.21177 | standard |
| 7.70031 | 0.267625 | standard |
| 7.77432 | 0.071276 | standard |
| 7.93505 | 0.0109581 | standard |
| 8.03716 | 0.204661 | standard |
| 8.06962 | 0.36419 | standard |
| 8.10407 | 0.157035 | standard |
| 3.69508 | 0.667304 | standard |
| 3.95564 | 1.0 | standard |
| 7.5383 | 0.043976 | standard |
| 7.60635 | 0.138142 | standard |
| 7.67164 | 0.185268 | standard |
| 7.70202 | 0.257686 | standard |
| 7.76931 | 0.0770273 | standard |
| 7.9403 | 0.00762012 | standard |
| 8.03913 | 0.207287 | standard |
| 8.06964 | 0.363179 | standard |
| 8.10097 | 0.162966 | standard |
| 3.69508 | 0.666832 | standard |
| 3.95564 | 1.0 | standard |
| 7.58026 | 0.060294 | standard |
| 7.61464 | 0.160026 | standard |
| 7.64883 | 0.125973 | standard |
| 7.71121 | 0.221815 | standard |
| 7.74584 | 0.11987 | standard |
| 8.05149 | 0.205103 | standard |
| 8.06971 | 0.360236 | standard |
| 8.08486 | 0.189508 | standard |
| 3.69508 | 0.666416 | standard |
| 3.95564 | 1.0 | standard |
| 7.59343 | 0.0679481 | standard |
| 7.61649 | 0.16543 | standard |
| 7.63951 | 0.111632 | standard |
| 7.71541 | 0.205431 | standard |
| 7.73854 | 0.135834 | standard |
| 8.05645 | 0.197882 | standard |
| 8.06972 | 0.360749 | standard |
| 8.07899 | 0.199145 | standard |
| 3.69508 | 0.66667 | standard |
| 3.95564 | 1.0 | standard |
| 7.59987 | 0.0731379 | standard |
| 7.61716 | 0.167725 | standard |
| 7.63445 | 0.104081 | standard |
| 7.71774 | 0.19655 | standard |
| 7.73508 | 0.144215 | standard |
| 8.05915 | 0.191839 | standard |
| 8.06973 | 0.362559 | standard |
| 8.07609 | 0.208502 | standard |
| 3.69508 | 0.666716 | standard |
| 3.95564 | 1.0 | standard |
| 7.60363 | 0.0761997 | standard |
| 7.61746 | 0.168571 | standard |
| 7.63138 | 0.0998665 | standard |
| 7.71922 | 0.191066 | standard |
| 7.7331 | 0.149137 | standard |
| 8.06076 | 0.18812 | standard |
| 8.06973 | 0.364733 | standard |
| 8.07436 | 0.217112 | standard |
| 3.69508 | 0.666565 | standard |
| 3.95564 | 1.0 | standard |
| 7.60611 | 0.0783915 | standard |
| 7.61766 | 0.169003 | standard |
| 7.6292 | 0.0970877 | standard |
| 7.72026 | 0.187633 | standard |
| 7.73186 | 0.152644 | standard |
| 8.06189 | 0.185438 | standard |
| 8.06974 | 0.368541 | standard |
| 8.07314 | 0.228103 | standard |
| 3.69508 | 0.666636 | standard |
| 3.95564 | 1.0 | standard |
| 7.60779 | 0.0797065 | standard |
| 7.6177 | 0.169403 | standard |
| 7.62761 | 0.0954238 | standard |
| 7.72101 | 0.184925 | standard |
| 7.73092 | 0.154929 | standard |
| 8.06268 | 0.183733 | standard |
| 8.06975 | 0.373249 | standard |
| 8.07224 | 0.241238 | standard |
| 3.69508 | 0.666748 | standard |
| 3.95564 | 1.0 | standard |
| 7.60849 | 0.0800653 | standard |
| 7.6178 | 0.169496 | standard |
| 7.62702 | 0.0948899 | standard |
| 7.7213 | 0.183891 | standard |
| 7.73057 | 0.156128 | standard |
| 8.06297 | 0.183067 | standard |
| 8.06975 | 0.376343 | standard |
| 8.07177 | 0.250009 | standard |
| 3.69508 | 0.666634 | standard |
| 3.95564 | 1.0 | standard |
| 7.60918 | 0.0808355 | standard |
| 7.6178 | 0.169566 | standard |
| 7.62652 | 0.0939968 | standard |
| 7.72155 | 0.183197 | standard |
| 7.73027 | 0.15685 | standard |
| 8.06327 | 0.182165 | standard |
| 8.06976 | 0.379959 | standard |
| 3.69508 | 0.666528 | standard |
| 3.95564 | 1.0 | standard |
| 7.61017 | 0.0817084 | standard |
| 7.61785 | 0.169079 | standard |
| 7.62553 | 0.0933279 | standard |
| 7.72205 | 0.181584 | standard |
| 7.72973 | 0.158258 | standard |
| 8.06376 | 0.18129 | standard |
| 8.06977 | 0.386597 | standard |
| 3.69508 | 0.666605 | standard |
| 3.95564 | 1.0 | standard |
| 7.61057 | 0.0819203 | standard |
| 7.6179 | 0.169479 | standard |
| 7.62513 | 0.0930631 | standard |
| 7.7222 | 0.180551 | standard |
| 7.72948 | 0.159247 | standard |
| 8.06396 | 0.180826 | standard |
| 8.06978 | 0.393791 | standard |
| 3.69508 | 0.666623 | standard |
| 3.95564 | 1.0 | standard |
| 7.61096 | 0.0820814 | standard |
| 7.6179 | 0.169747 | standard |
| 7.62484 | 0.0924769 | standard |
| 7.72235 | 0.180176 | standard |
| 7.72928 | 0.159854 | standard |
| 8.06415 | 0.180546 | standard |
| 8.06978 | 0.397743 | standard |
| 3.69508 | 0.666688 | standard |
| 3.95564 | 1.0 | standard |
| 7.61265 | 0.0840916 | standard |
| 7.6179 | 0.169279 | standard |
| 7.62325 | 0.0911239 | standard |
| 7.72314 | 0.177178 | standard |
| 7.72849 | 0.162898 | standard |
| 8.06494 | 0.178664 | standard |
| 8.06982 | 0.463976 | standard |