Tert-butyl 3-aminobenzoate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03789 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3 | |
| Note 1 | 25?26 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Tert-butyl 3-aminobenzoate | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 1.577 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 1.577 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 1.577 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 1.577 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 1.577 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 1.577 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 1.577 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.577 | -14.0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.577 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.313 | 8.108 | 7.986 | 1.513 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.421 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.062 | 1.513 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.381 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.57696 | 1.0 | standard |
| 7.05415 | 0.0356972 | standard |
| 7.05606 | 0.035931 | standard |
| 7.06737 | 0.0397073 | standard |
| 7.06928 | 0.0395089 | standard |
| 7.29832 | 0.018065 | standard |
| 7.30013 | 0.0188032 | standard |
| 7.31172 | 0.0373101 | standard |
| 7.31351 | 0.0384954 | standard |
| 7.32505 | 0.0208909 | standard |
| 7.32688 | 0.0214001 | standard |
| 7.38124 | 0.0730355 | standard |
| 7.41512 | 0.0634186 | standard |
| 7.4286 | 0.0497382 | standard |
| 1.57696 | 1.0 | standard |
| 7.04465 | 0.0313411 | standard |
| 7.14295 | 0.0552721 | standard |
| 7.31067 | 0.0928481 | standard |
| 7.36497 | 0.137171 | standard |
| 1.57696 | 1.0 | standard |
| 6.99069 | 0.0189591 | standard |
| 7.0872 | 0.0375761 | standard |
| 7.12311 | 0.0374363 | standard |
| 7.16645 | 0.0232021 | standard |
| 7.18867 | 0.0243051 | standard |
| 7.31199 | 0.061816 | standard |
| 7.38466 | 0.137329 | standard |
| 7.40014 | 0.141293 | standard |
| 7.502 | 0.0153981 | standard |
| 1.57696 | 1.0 | standard |
| 7.0085 | 0.024511 | standard |
| 7.09081 | 0.044924 | standard |
| 7.20166 | 0.0212871 | standard |
| 7.21317 | 0.0203551 | standard |
| 7.31315 | 0.0493145 | standard |
| 7.39 | 0.172355 | standard |
| 7.48335 | 0.0174682 | standard |
| 1.57696 | 1.0 | standard |
| 7.0145 | 0.0260473 | standard |
| 7.09028 | 0.0460835 | standard |
| 7.21446 | 0.0172051 | standard |
| 7.22601 | 0.018174 | standard |
| 7.31325 | 0.0458035 | standard |
| 7.38835 | 0.171586 | standard |
| 7.47676 | 0.019013 | standard |
| 1.57696 | 1.0 | standard |
| 7.0191 | 0.026972 | standard |
| 7.08925 | 0.046409 | standard |
| 7.19155 | 0.00620812 | standard |
| 7.23464 | 0.017704 | standard |
| 7.31336 | 0.0434533 | standard |
| 7.3866 | 0.152997 | standard |
| 7.47145 | 0.0207873 | standard |
| 1.57696 | 1.0 | standard |
| 7.03837 | 0.0313561 | standard |
| 7.04375 | 0.0318564 | standard |
| 7.07691 | 0.0431753 | standard |
| 7.08214 | 0.0434049 | standard |
| 7.26868 | 0.016478 | standard |
| 7.27401 | 0.017758 | standard |
| 7.31368 | 0.0391382 | standard |
| 7.35296 | 0.0307751 | standard |
| 7.38151 | 0.0786464 | standard |
| 7.40509 | 0.0787459 | standard |
| 7.44523 | 0.0365743 | standard |
| 1.57696 | 1.0 | standard |
| 7.04622 | 0.0337638 | standard |
| 7.04998 | 0.0339858 | standard |
| 7.07236 | 0.0414303 | standard |
| 7.07613 | 0.0412765 | standard |
| 7.28345 | 0.017026 | standard |
| 7.28724 | 0.0181195 | standard |
| 7.31036 | 0.03671 | standard |
| 7.3138 | 0.0389332 | standard |
| 7.33673 | 0.0227123 | standard |
| 7.34028 | 0.024522 | standard |
| 7.38131 | 0.0747527 | standard |
| 7.40966 | 0.0707892 | standard |
| 7.43654 | 0.043169 | standard |
| 1.57696 | 1.0 | standard |
| 7.05014 | 0.0346028 | standard |
| 7.05303 | 0.034795 | standard |
| 7.06996 | 0.040654 | standard |
| 7.07278 | 0.0404631 | standard |
| 7.29087 | 0.0174381 | standard |
| 7.29368 | 0.0183646 | standard |
| 7.31098 | 0.0367056 | standard |
| 7.31373 | 0.0384661 | standard |
| 7.33091 | 0.0215627 | standard |
| 7.33373 | 0.0226321 | standard |
| 7.38125 | 0.0734102 | standard |
| 7.41224 | 0.0671814 | standard |
| 7.43246 | 0.0465273 | standard |
| 1.57696 | 1.0 | standard |
| 7.0526 | 0.0355644 | standard |
| 7.05479 | 0.0358045 | standard |
| 7.06842 | 0.0401224 | standard |
| 7.07069 | 0.0398561 | standard |
| 7.29528 | 0.0175971 | standard |
| 7.29763 | 0.0184541 | standard |
| 7.31148 | 0.0371459 | standard |
| 7.31362 | 0.0385461 | standard |
| 7.32742 | 0.0211937 | standard |
| 7.32961 | 0.0218989 | standard |
| 7.38123 | 0.0730993 | standard |
| 7.41393 | 0.0649385 | standard |
| 7.43011 | 0.0484243 | standard |
| 1.57696 | 1.0 | standard |
| 7.05415 | 0.0356981 | standard |
| 7.05606 | 0.035931 | standard |
| 7.06737 | 0.0397071 | standard |
| 7.06928 | 0.0395091 | standard |
| 7.29832 | 0.018066 | standard |
| 7.30013 | 0.0188041 | standard |
| 7.31172 | 0.0373111 | standard |
| 7.31351 | 0.0384954 | standard |
| 7.32505 | 0.0208931 | standard |
| 7.32688 | 0.0214001 | standard |
| 7.38124 | 0.0730355 | standard |
| 7.41512 | 0.0634186 | standard |
| 7.4286 | 0.0497382 | standard |
| 1.57696 | 1.0 | standard |
| 7.05531 | 0.0362134 | standard |
| 7.05688 | 0.0364327 | standard |
| 7.06665 | 0.039699 | standard |
| 7.06822 | 0.0395067 | standard |
| 7.30046 | 0.0183947 | standard |
| 7.30194 | 0.0190556 | standard |
| 7.31183 | 0.036986 | standard |
| 7.31346 | 0.038043 | standard |
| 7.32329 | 0.020483 | standard |
| 7.32495 | 0.0208706 | standard |
| 7.38123 | 0.0725342 | standard |
| 7.41596 | 0.0624231 | standard |
| 7.42751 | 0.0506441 | standard |
| 1.57696 | 1.0 | standard |
| 7.05572 | 0.0359849 | standard |
| 7.05726 | 0.0362861 | standard |
| 7.06632 | 0.0392676 | standard |
| 7.06786 | 0.039067 | standard |
| 7.30117 | 0.0179428 | standard |
| 7.30279 | 0.0186631 | standard |
| 7.31189 | 0.0366798 | standard |
| 7.31349 | 0.0376987 | standard |
| 7.32256 | 0.0202481 | standard |
| 7.32419 | 0.0205833 | standard |
| 7.38124 | 0.0725263 | standard |
| 7.41628 | 0.0619429 | standard |
| 7.42706 | 0.0510743 | standard |
| 1.57696 | 1.0 | standard |
| 7.05611 | 0.0362481 | standard |
| 7.05751 | 0.0364995 | standard |
| 7.06606 | 0.0393804 | standard |
| 7.06747 | 0.0391475 | standard |
| 7.30197 | 0.0182696 | standard |
| 7.30338 | 0.0189281 | standard |
| 7.312 | 0.0372494 | standard |
| 7.31338 | 0.038154 | standard |
| 7.32197 | 0.0204611 | standard |
| 7.32338 | 0.0207432 | standard |
| 7.38124 | 0.072766 | standard |
| 7.4166 | 0.0615469 | standard |
| 7.42671 | 0.051319 | standard |
| 1.57696 | 1.0 | standard |
| 7.05672 | 0.0363334 | standard |
| 7.05799 | 0.0365851 | standard |
| 7.06563 | 0.0391152 | standard |
| 7.0669 | 0.0388813 | standard |
| 7.30312 | 0.0183182 | standard |
| 7.30439 | 0.0189368 | standard |
| 7.3121 | 0.0372554 | standard |
| 7.31336 | 0.0380914 | standard |
| 7.32109 | 0.0207795 | standard |
| 7.32219 | 0.0209897 | standard |
| 7.38124 | 0.0725608 | standard |
| 7.41712 | 0.0609606 | standard |
| 7.42607 | 0.0519512 | standard |
| 1.57696 | 1.0 | standard |
| 7.05701 | 0.0364999 | standard |
| 7.05819 | 0.0367502 | standard |
| 7.06543 | 0.0391541 | standard |
| 7.06661 | 0.0389207 | standard |
| 7.30371 | 0.0184261 | standard |
| 7.30489 | 0.0190269 | standard |
| 7.31215 | 0.0373059 | standard |
| 7.3133 | 0.0380496 | standard |
| 7.32054 | 0.0203151 | standard |
| 7.32173 | 0.020496 | standard |
| 7.38124 | 0.0726957 | standard |
| 7.41735 | 0.0607901 | standard |
| 7.42587 | 0.0521712 | standard |
| 1.57696 | 1.0 | standard |
| 7.05731 | 0.0367643 | standard |
| 7.0584 | 0.0370126 | standard |
| 7.06521 | 0.0388332 | standard |
| 7.06638 | 0.0385202 | standard |
| 7.3042 | 0.0185726 | standard |
| 7.30529 | 0.019146 | standard |
| 7.31218 | 0.0376063 | standard |
| 7.31326 | 0.0383338 | standard |
| 7.32024 | 0.020355 | standard |
| 7.32133 | 0.020518 | standard |
| 7.38125 | 0.0722277 | standard |
| 7.41754 | 0.0605681 | standard |
| 7.42562 | 0.0522533 | standard |
| 1.57696 | 1.0 | standard |
| 7.05833 | 0.0364795 | standard |
| 7.05925 | 0.0367501 | standard |
| 7.06447 | 0.0384901 | standard |
| 7.06539 | 0.0382325 | standard |
| 7.3061 | 0.018594 | standard |
| 7.30702 | 0.0188671 | standard |
| 7.31231 | 0.0373741 | standard |
| 7.31321 | 0.0373773 | standard |
| 7.31848 | 0.0200727 | standard |
| 7.3194 | 0.0198007 | standard |
| 7.38125 | 0.0730414 | standard |
| 7.41844 | 0.0595952 | standard |
| 7.42458 | 0.0533042 | standard |