2-(1H-pyrazol-1-yl)aniline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03933 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H9N3/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,10H2 | |
| Note 1 | 13,16?14,17 | |
| Note 2 | 18?19?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(1H-pyrazol-1-yl)aniline | 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 | |
|---|---|---|---|---|---|---|---|
| 13 | 6.945 | 7.381 | 0 | 7.91 | 0 | 0 | 0 |
| 14 | 0 | 7.332 | 0 | 0 | 7.91 | 0 | 0 |
| 15 | 0 | 0 | 6.605 | 0 | 0 | 2.386 | 2.543 |
| 16 | 0 | 0 | 0 | 7.267 | 0.5 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.032 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 7.841 | 1.761 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 7.871 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.60145 | 0.588451 | standard |
| 6.60531 | 1.0 | standard |
| 6.60916 | 0.588454 | standard |
| 6.93233 | 0.425016 | standard |
| 6.94508 | 0.832443 | standard |
| 6.95781 | 0.488872 | standard |
| 7.02539 | 0.80357 | standard |
| 7.03855 | 0.880533 | standard |
| 7.26068 | 0.866347 | standard |
| 7.27387 | 0.801157 | standard |
| 7.31995 | 0.491134 | standard |
| 7.33268 | 0.832818 | standard |
| 7.34543 | 0.424102 | standard |
| 7.84121 | 0.976262 | standard |
| 7.84441 | 0.689153 | standard |
| 7.86826 | 0.684203 | standard |
| 7.87167 | 0.911108 | standard |
| 6.54577 | 0.283486 | standard |
| 6.60396 | 0.509847 | standard |
| 6.66345 | 0.337069 | standard |
| 6.82297 | 0.114469 | standard |
| 6.91579 | 0.344655 | standard |
| 6.97678 | 0.26294 | standard |
| 7.09087 | 0.909682 | standard |
| 7.19945 | 1.0 | standard |
| 7.32349 | 0.318424 | standard |
| 7.38387 | 0.289679 | standard |
| 7.56245 | 0.095848 | standard |
| 7.82837 | 0.984341 | standard |
| 7.88551 | 0.904833 | standard |
| 6.56577 | 0.319386 | standard |
| 6.60472 | 0.565211 | standard |
| 6.64379 | 0.348803 | standard |
| 6.80026 | 0.137499 | standard |
| 6.94822 | 0.412965 | standard |
| 7.04687 | 0.566833 | standard |
| 7.07974 | 0.690476 | standard |
| 7.22229 | 0.853731 | standard |
| 7.32568 | 0.377455 | standard |
| 7.35693 | 0.455658 | standard |
| 7.47839 | 0.132674 | standard |
| 7.83921 | 1.0 | standard |
| 7.87321 | 0.932912 | standard |
| 6.57581 | 0.356615 | standard |
| 6.60499 | 0.62673 | standard |
| 6.63431 | 0.381725 | standard |
| 6.83932 | 0.174783 | standard |
| 6.93229 | 0.450763 | standard |
| 6.97715 | 0.421654 | standard |
| 7.02511 | 0.515132 | standard |
| 7.07226 | 0.698192 | standard |
| 7.22674 | 0.757821 | standard |
| 7.2518 | 0.591389 | standard |
| 7.324 | 0.471328 | standard |
| 7.34554 | 0.527799 | standard |
| 7.43902 | 0.172113 | standard |
| 7.84738 | 1.0 | standard |
| 7.8637 | 0.956438 | standard |
| 6.57909 | 0.366513 | standard |
| 6.60503 | 0.641951 | standard |
| 6.63109 | 0.389573 | standard |
| 6.85193 | 0.188382 | standard |
| 6.93513 | 0.48057 | standard |
| 6.98395 | 0.456576 | standard |
| 7.01767 | 0.511768 | standard |
| 7.06897 | 0.701888 | standard |
| 7.22998 | 0.735073 | standard |
| 7.25976 | 0.546635 | standard |
| 7.31609 | 0.483583 | standard |
| 7.34273 | 0.534423 | standard |
| 7.42621 | 0.186317 | standard |
| 7.85258 | 1.0 | standard |
| 6.58165 | 0.371056 | standard |
| 6.60506 | 0.631567 | standard |
| 6.62849 | 0.374499 | standard |
| 6.86195 | 0.192925 | standard |
| 6.93714 | 0.48536 | standard |
| 6.98953 | 0.4864 | standard |
| 7.01121 | 0.510825 | standard |
| 7.06604 | 0.673895 | standard |
| 7.23289 | 0.695748 | standard |
| 7.26604 | 0.503388 | standard |
| 7.3107 | 0.475573 | standard |
| 7.34076 | 0.520677 | standard |
| 7.41619 | 0.191345 | standard |
| 7.85571 | 1.0 | standard |
| 6.59352 | 0.569005 | standard |
| 6.60526 | 0.968255 | standard |
| 6.61699 | 0.569097 | standard |
| 6.90523 | 0.358142 | standard |
| 6.94329 | 0.794737 | standard |
| 6.98129 | 0.565879 | standard |
| 7.01113 | 0.731093 | standard |
| 7.05054 | 0.925194 | standard |
| 7.24862 | 0.91628 | standard |
| 7.28874 | 0.874538 | standard |
| 7.29534 | 0.771913 | standard |
| 7.33451 | 0.797174 | standard |
| 7.37263 | 0.359843 | standard |
| 7.84033 | 1.00004 | standard |
| 7.85093 | 0.872974 | standard |
| 7.86151 | 0.869529 | standard |
| 7.87281 | 0.951654 | standard |
| 6.59749 | 0.589383 | standard |
| 6.60525 | 1.00016 | standard |
| 6.61313 | 0.586495 | standard |
| 6.919 | 0.399689 | standard |
| 6.94442 | 0.831372 | standard |
| 6.9698 | 0.530778 | standard |
| 7.0184 | 0.780025 | standard |
| 7.04469 | 0.916381 | standard |
| 7.25449 | 0.913065 | standard |
| 7.28084 | 0.791736 | standard |
| 7.30799 | 0.543545 | standard |
| 7.33338 | 0.833185 | standard |
| 7.35881 | 0.398275 | standard |
| 7.84078 | 0.993913 | standard |
| 7.84752 | 0.755354 | standard |
| 7.86504 | 0.751124 | standard |
| 7.87212 | 0.94813 | standard |
| 6.59947 | 0.588796 | standard |
| 6.60531 | 1.0 | standard |
| 6.61114 | 0.588807 | standard |
| 6.92574 | 0.412723 | standard |
| 6.94481 | 0.835113 | standard |
| 6.96385 | 0.509772 | standard |
| 7.02192 | 0.79301 | standard |
| 7.04167 | 0.89494 | standard |
| 7.25756 | 0.900378 | standard |
| 7.27731 | 0.798922 | standard |
| 7.3139 | 0.515025 | standard |
| 7.33295 | 0.835999 | standard |
| 7.35207 | 0.41157 | standard |
| 7.84103 | 0.982283 | standard |
| 7.84587 | 0.723871 | standard |
| 7.86667 | 0.713731 | standard |
| 7.87189 | 0.933152 | standard |
| 6.60059 | 0.58953 | standard |
| 6.60531 | 1.0 | standard |
| 6.61002 | 0.589536 | standard |
| 6.92976 | 0.42326 | standard |
| 6.94498 | 0.837625 | standard |
| 6.96029 | 0.50057 | standard |
| 7.024 | 0.801452 | standard |
| 7.03984 | 0.891943 | standard |
| 7.25945 | 0.889735 | standard |
| 7.2752 | 0.81049 | standard |
| 7.31747 | 0.503772 | standard |
| 7.33278 | 0.838143 | standard |
| 7.34805 | 0.421853 | standard |
| 7.84112 | 0.980001 | standard |
| 7.84493 | 0.711222 | standard |
| 7.86761 | 0.700793 | standard |
| 7.87169 | 0.930635 | standard |
| 7.87521 | 0.611334 | standard |
| 6.60145 | 0.588454 | standard |
| 6.60531 | 1.0 | standard |
| 6.60916 | 0.588457 | standard |
| 6.93233 | 0.425015 | standard |
| 6.94508 | 0.832443 | standard |
| 6.95781 | 0.488871 | standard |
| 7.02539 | 0.803569 | standard |
| 7.03855 | 0.880533 | standard |
| 7.26068 | 0.866347 | standard |
| 7.27387 | 0.801156 | standard |
| 7.31995 | 0.491133 | standard |
| 7.33268 | 0.832817 | standard |
| 7.34543 | 0.4241 | standard |
| 7.84121 | 0.976266 | standard |
| 7.84441 | 0.689157 | standard |
| 7.86826 | 0.684207 | standard |
| 7.87167 | 0.911113 | standard |
| 6.60202 | 0.591042 | standard |
| 6.6053 | 1.0 | standard |
| 6.60871 | 0.5842 | standard |
| 6.93422 | 0.430414 | standard |
| 6.94517 | 0.845075 | standard |
| 6.95607 | 0.48481 | standard |
| 7.02641 | 0.814797 | standard |
| 7.03771 | 0.876025 | standard |
| 7.26158 | 0.874262 | standard |
| 7.27288 | 0.817333 | standard |
| 7.32174 | 0.487159 | standard |
| 7.33263 | 0.831488 | standard |
| 7.34354 | 0.42975 | standard |
| 7.83874 | 0.622001 | standard |
| 7.84128 | 0.971427 | standard |
| 7.84393 | 0.691252 | standard |
| 7.86873 | 0.68161 | standard |
| 7.87154 | 0.928886 | standard |
| 7.8742 | 0.61308 | standard |
| 6.6022 | 0.588584 | standard |
| 6.60531 | 1.0 | standard |
| 6.60841 | 0.588586 | standard |
| 6.93501 | 0.432202 | standard |
| 6.94517 | 0.838292 | standard |
| 6.95533 | 0.483344 | standard |
| 7.02678 | 0.816649 | standard |
| 7.03731 | 0.86673 | standard |
| 7.26197 | 0.865154 | standard |
| 7.27248 | 0.812425 | standard |
| 7.32243 | 0.484923 | standard |
| 7.33259 | 0.838526 | standard |
| 7.34275 | 0.431427 | standard |
| 7.83895 | 0.628807 | standard |
| 7.84123 | 0.976919 | standard |
| 7.84377 | 0.681861 | standard |
| 7.86892 | 0.679946 | standard |
| 7.87155 | 0.913561 | standard |
| 7.87403 | 0.615134 | standard |
| 6.60239 | 0.588683 | standard |
| 6.60531 | 1.0 | standard |
| 6.60822 | 0.588685 | standard |
| 6.93565 | 0.43351 | standard |
| 6.94517 | 0.832063 | standard |
| 6.95473 | 0.482004 | standard |
| 7.0271 | 0.805721 | standard |
| 7.03696 | 0.874845 | standard |
| 7.26227 | 0.856933 | standard |
| 7.27213 | 0.823204 | standard |
| 7.32302 | 0.483429 | standard |
| 7.33259 | 0.832197 | standard |
| 7.34216 | 0.433272 | standard |
| 7.84123 | 0.971166 | standard |
| 7.84357 | 0.685163 | standard |
| 7.86909 | 0.674499 | standard |
| 7.87159 | 0.922083 | standard |
| 7.8738 | 0.62595 | standard |
| 6.60266 | 0.587273 | standard |
| 6.60531 | 1.0 | standard |
| 6.60795 | 0.587274 | standard |
| 6.93669 | 0.438512 | standard |
| 6.94522 | 0.84018 | standard |
| 6.95374 | 0.481348 | standard |
| 7.02767 | 0.824464 | standard |
| 7.03647 | 0.863778 | standard |
| 7.26282 | 0.862441 | standard |
| 7.27159 | 0.835073 | standard |
| 7.32402 | 0.482565 | standard |
| 7.33254 | 0.840342 | standard |
| 7.34107 | 0.437836 | standard |
| 7.83933 | 0.635019 | standard |
| 7.8413 | 0.979134 | standard |
| 7.84327 | 0.695083 | standard |
| 7.86925 | 0.666461 | standard |
| 7.87153 | 0.917937 | standard |
| 7.8736 | 0.622066 | standard |
| 6.60286 | 0.590849 | standard |
| 6.60531 | 1.0 | standard |
| 6.60775 | 0.59085 | standard |
| 6.93719 | 0.442356 | standard |
| 6.94522 | 0.82734 | standard |
| 6.95325 | 0.478625 | standard |
| 7.02789 | 0.827014 | standard |
| 7.03622 | 0.872417 | standard |
| 7.26301 | 0.851714 | standard |
| 7.27134 | 0.810399 | standard |
| 7.32451 | 0.479749 | standard |
| 7.33254 | 0.82749 | standard |
| 7.34057 | 0.441711 | standard |
| 7.8394 | 0.63012 | standard |
| 7.8413 | 0.964787 | standard |
| 7.84319 | 0.688348 | standard |
| 7.86947 | 0.676413 | standard |
| 7.87154 | 0.910769 | standard |
| 7.87334 | 0.637176 | standard |
| 6.60295 | 0.589523 | standard |
| 6.60531 | 1.0 | standard |
| 6.60766 | 0.589524 | standard |
| 6.93759 | 0.448598 | standard |
| 6.94528 | 0.848563 | standard |
| 6.95285 | 0.470753 | standard |
| 7.02809 | 0.82618 | standard |
| 7.03602 | 0.869277 | standard |
| 7.26326 | 0.868331 | standard |
| 7.27109 | 0.828196 | standard |
| 7.32491 | 0.4718 | standard |
| 7.33248 | 0.848717 | standard |
| 7.34017 | 0.447974 | standard |
| 7.8395 | 0.637538 | standard |
| 7.84125 | 0.980896 | standard |
| 7.84313 | 0.677361 | standard |
| 7.86954 | 0.670448 | standard |
| 7.8715 | 0.951318 | standard |
| 7.87332 | 0.63051 | standard |
| 6.60352 | 0.595159 | standard |
| 6.60531 | 1.0 | standard |
| 6.60709 | 0.595159 | standard |
| 6.93937 | 0.46053 | standard |
| 6.94532 | 0.847362 | standard |
| 6.95117 | 0.461062 | standard |
| 7.02903 | 0.829695 | standard |
| 7.03518 | 0.862832 | standard |
| 7.2641 | 0.846551 | standard |
| 7.2702 | 0.869888 | standard |
| 7.32659 | 0.470256 | standard |
| 7.33244 | 0.847346 | standard |
| 7.33839 | 0.451726 | standard |
| 7.8399 | 0.637339 | standard |
| 7.84131 | 0.975032 | standard |
| 7.84263 | 0.691841 | standard |
| 7.87003 | 0.681819 | standard |
| 7.87143 | 0.934601 | standard |
| 7.87291 | 0.628928 | standard |