Methyl 3-aminobenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02873 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3 | |
| Note 1 | 16?17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 3-aminobenzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 3.903 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 3.903 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 3.903 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.334 | 8.261 | 8.261 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.087 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.466 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.425 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.90327 | 1.0 | standard |
| 7.07982 | 0.167883 | standard |
| 7.09346 | 0.185291 | standard |
| 7.32026 | 0.0917095 | standard |
| 7.33389 | 0.176822 | standard |
| 7.34752 | 0.100055 | standard |
| 7.42528 | 0.336526 | standard |
| 7.45953 | 0.196369 | standard |
| 7.47322 | 0.162116 | standard |
| 3.90327 | 1.0 | standard |
| 7.15653 | 0.287133 | standard |
| 7.42176 | 0.628873 | standard |
| 3.90327 | 1.0 | standard |
| 7.02958 | 0.103862 | standard |
| 7.13571 | 0.21554 | standard |
| 7.33074 | 0.269315 | standard |
| 7.4283 | 0.673749 | standard |
| 3.90327 | 1.0 | standard |
| 7.03424 | 0.115613 | standard |
| 7.12202 | 0.214398 | standard |
| 7.23162 | 0.120705 | standard |
| 7.33067 | 0.216831 | standard |
| 7.42677 | 0.672561 | standard |
| 3.90327 | 1.0 | standard |
| 7.039 | 0.122285 | standard |
| 7.11962 | 0.216145 | standard |
| 7.24087 | 0.110426 | standard |
| 7.33067 | 0.206406 | standard |
| 7.42707 | 0.634105 | standard |
| 7.51847 | 0.108142 | standard |
| 3.90327 | 1.0 | standard |
| 7.04336 | 0.126665 | standard |
| 7.1176 | 0.215159 | standard |
| 7.25024 | 0.101048 | standard |
| 7.33085 | 0.19777 | standard |
| 7.42811 | 0.587941 | standard |
| 7.5145 | 0.11116 | standard |
| 3.90327 | 1.0 | standard |
| 7.06517 | 0.150003 | standard |
| 7.10514 | 0.200338 | standard |
| 7.29227 | 0.09014 | standard |
| 7.33272 | 0.179211 | standard |
| 7.37326 | 0.127249 | standard |
| 7.42569 | 0.378614 | standard |
| 7.44771 | 0.281312 | standard |
| 7.48932 | 0.137325 | standard |
| 3.90327 | 1.0 | standard |
| 7.07255 | 0.159091 | standard |
| 7.09957 | 0.193379 | standard |
| 7.30631 | 0.0902859 | standard |
| 7.33345 | 0.177534 | standard |
| 7.36055 | 0.109479 | standard |
| 7.42534 | 0.349006 | standard |
| 7.45366 | 0.227798 | standard |
| 7.48103 | 0.149433 | standard |
| 3.90327 | 1.0 | standard |
| 7.07623 | 0.163471 | standard |
| 7.09661 | 0.189407 | standard |
| 7.31328 | 0.0908102 | standard |
| 7.3337 | 0.1771 | standard |
| 7.35412 | 0.104046 | standard |
| 7.42529 | 0.341206 | standard |
| 7.45654 | 0.210056 | standard |
| 7.47704 | 0.155662 | standard |
| 3.90327 | 1.0 | standard |
| 7.07835 | 0.166116 | standard |
| 7.09469 | 0.186949 | standard |
| 7.3175 | 0.0913162 | standard |
| 7.33383 | 0.176954 | standard |
| 7.35018 | 0.101522 | standard |
| 7.42528 | 0.338062 | standard |
| 7.45834 | 0.201447 | standard |
| 7.47474 | 0.159509 | standard |
| 3.90327 | 1.0 | standard |
| 7.07982 | 0.167879 | standard |
| 7.09346 | 0.185291 | standard |
| 7.32026 | 0.0917066 | standard |
| 7.33389 | 0.176822 | standard |
| 7.34752 | 0.100056 | standard |
| 7.42528 | 0.336522 | standard |
| 7.45953 | 0.196365 | standard |
| 7.47322 | 0.162116 | standard |
| 3.90327 | 1.0 | standard |
| 7.08085 | 0.169786 | standard |
| 7.09252 | 0.183458 | standard |
| 7.32222 | 0.091672 | standard |
| 7.33393 | 0.176738 | standard |
| 7.34565 | 0.0993144 | standard |
| 7.42528 | 0.335604 | standard |
| 7.46042 | 0.193041 | standard |
| 7.47214 | 0.164066 | standard |
| 3.90327 | 1.0 | standard |
| 7.08125 | 0.170208 | standard |
| 7.09218 | 0.183 | standard |
| 7.32301 | 0.0918167 | standard |
| 7.33393 | 0.176739 | standard |
| 7.34486 | 0.0990112 | standard |
| 7.42528 | 0.335275 | standard |
| 7.46082 | 0.191753 | standard |
| 7.47175 | 0.164852 | standard |
| 3.90327 | 1.0 | standard |
| 7.08159 | 0.170602 | standard |
| 7.09183 | 0.182563 | standard |
| 7.3237 | 0.0920083 | standard |
| 7.33393 | 0.176742 | standard |
| 7.34417 | 0.0987019 | standard |
| 7.42528 | 0.33506 | standard |
| 7.46112 | 0.190711 | standard |
| 7.47136 | 0.165553 | standard |
| 3.90327 | 1.0 | standard |
| 7.08218 | 0.171251 | standard |
| 7.09129 | 0.181967 | standard |
| 7.32488 | 0.0922384 | standard |
| 7.33399 | 0.176642 | standard |
| 7.34308 | 0.0981828 | standard |
| 7.42528 | 0.334686 | standard |
| 7.46161 | 0.188843 | standard |
| 7.47077 | 0.166585 | standard |
| 3.90327 | 1.0 | standard |
| 7.08243 | 0.172241 | standard |
| 7.09109 | 0.180957 | standard |
| 7.32537 | 0.0922606 | standard |
| 7.33403 | 0.176063 | standard |
| 7.34259 | 0.098805 | standard |
| 7.42528 | 0.33457 | standard |
| 7.46191 | 0.188347 | standard |
| 7.47047 | 0.167364 | standard |
| 3.90327 | 1.0 | standard |
| 7.08262 | 0.173111 | standard |
| 7.09084 | 0.180037 | standard |
| 7.32576 | 0.091565 | standard |
| 7.33403 | 0.176661 | standard |
| 7.3422 | 0.0985307 | standard |
| 7.42528 | 0.334417 | standard |
| 7.4621 | 0.187614 | standard |
| 7.47028 | 0.167735 | standard |
| 3.90327 | 1.0 | standard |
| 7.08361 | 0.175043 | standard |
| 7.08991 | 0.178394 | standard |
| 7.32773 | 0.0922004 | standard |
| 7.33403 | 0.176376 | standard |
| 7.34033 | 0.0980537 | standard |
| 7.42528 | 0.333988 | standard |
| 7.46299 | 0.184582 | standard |
| 7.46929 | 0.169963 | standard |