(3-Aminophenyl)(phenyl)methanone
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02290 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C13H11NO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H,14H2 | |
| Note 1 | 22?23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (3-Aminophenyl)(phenyl)methanone | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.728 | 6.915 | 6.915 | 0 | 1.235 | 1.235 | 0 | 0 | 0 |
| 17 | 0 | 7.582 | 1.5 | 0 | 7.809 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.582 | 0 | 0 | 7.809 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.38 | 0 | 0 | 8.832 | 8.832 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.811 | 1.5 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.811 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.219 | 1.534 | 1.534 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.14 | 1.534 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.204 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.13234 | 0.414175 | standard |
| 7.14704 | 0.464155 | standard |
| 7.20397 | 0.897268 | standard |
| 7.21158 | 0.474909 | standard |
| 7.22631 | 0.482019 | standard |
| 7.36567 | 0.387331 | standard |
| 7.3803 | 0.655671 | standard |
| 7.39492 | 0.290806 | standard |
| 7.56964 | 0.504573 | standard |
| 7.5818 | 1.0 | standard |
| 7.59399 | 0.658614 | standard |
| 7.71687 | 0.284621 | standard |
| 7.72839 | 0.472253 | standard |
| 7.73981 | 0.213234 | standard |
| 7.80573 | 0.948871 | standard |
| 7.81735 | 0.861691 | standard |
| 6.96104 | 0.0489371 | standard |
| 7.21871 | 1.0 | standard |
| 7.35501 | 0.232637 | standard |
| 7.45872 | 0.146946 | standard |
| 7.68007 | 0.945877 | standard |
| 7.73265 | 0.916238 | standard |
| 7.93138 | 0.109372 | standard |
| 7.04059 | 0.0937454 | standard |
| 7.09087 | 0.104148 | standard |
| 7.20659 | 1.0 | standard |
| 7.28898 | 0.577064 | standard |
| 7.41593 | 0.186517 | standard |
| 7.44388 | 0.144397 | standard |
| 7.55705 | 0.254752 | standard |
| 7.66155 | 0.831591 | standard |
| 7.7503 | 0.819758 | standard |
| 7.87102 | 0.214532 | standard |
| 7.07453 | 0.15342 | standard |
| 7.10132 | 0.147559 | standard |
| 7.20311 | 1.0 | standard |
| 7.23646 | 0.612303 | standard |
| 7.25698 | 0.460683 | standard |
| 7.30296 | 0.549597 | standard |
| 7.40136 | 0.231885 | standard |
| 7.48735 | 0.150679 | standard |
| 7.51499 | 0.17568 | standard |
| 7.55702 | 0.366094 | standard |
| 7.64798 | 0.79258 | standard |
| 7.76571 | 0.810299 | standard |
| 7.78628 | 0.625246 | standard |
| 7.85879 | 0.350659 | standard |
| 7.08336 | 0.190183 | standard |
| 7.10485 | 0.171806 | standard |
| 7.19211 | 0.958008 | standard |
| 7.20373 | 1.0 | standard |
| 7.23691 | 0.611844 | standard |
| 7.25416 | 0.496594 | standard |
| 7.30858 | 0.562323 | standard |
| 7.35897 | 0.100942 | standard |
| 7.39766 | 0.278208 | standard |
| 7.49614 | 0.243648 | standard |
| 7.56164 | 0.457737 | standard |
| 7.64306 | 0.801477 | standard |
| 7.66991 | 0.541155 | standard |
| 7.74024 | 0.490523 | standard |
| 7.77023 | 0.885514 | standard |
| 7.85344 | 0.434597 | standard |
| 7.08973 | 0.223849 | standard |
| 7.10781 | 0.193482 | standard |
| 7.18884 | 0.98793 | standard |
| 7.20409 | 1.0 | standard |
| 7.23683 | 0.609225 | standard |
| 7.25197 | 0.526993 | standard |
| 7.3134 | 0.579289 | standard |
| 7.3586 | 0.103786 | standard |
| 7.39497 | 0.324746 | standard |
| 7.48631 | 0.232424 | standard |
| 7.50178 | 0.20768 | standard |
| 7.56517 | 0.549884 | standard |
| 7.63711 | 0.816682 | standard |
| 7.67664 | 0.475968 | standard |
| 7.69047 | 0.404024 | standard |
| 7.73854 | 0.473402 | standard |
| 7.77405 | 0.969404 | standard |
| 7.84925 | 0.506746 | standard |
| 7.11614 | 0.324856 | standard |
| 7.15906 | 0.466832 | standard |
| 7.16557 | 0.388481 | standard |
| 7.20348 | 1.00001 | standard |
| 7.23211 | 0.441792 | standard |
| 7.23862 | 0.502898 | standard |
| 7.34038 | 0.421548 | standard |
| 7.38457 | 0.479314 | standard |
| 7.42896 | 0.181998 | standard |
| 7.54289 | 0.321466 | standard |
| 7.57767 | 0.817254 | standard |
| 7.6144 | 0.713613 | standard |
| 7.69797 | 0.329703 | standard |
| 7.73168 | 0.426896 | standard |
| 7.76638 | 0.1935 | standard |
| 7.79395 | 0.903365 | standard |
| 7.82991 | 0.694652 | standard |
| 7.12443 | 0.324503 | standard |
| 7.15344 | 0.40887 | standard |
| 7.2045 | 1.0 | standard |
| 7.23274 | 0.438048 | standard |
| 7.35256 | 0.307366 | standard |
| 7.38199 | 0.441724 | standard |
| 7.41124 | 0.17525 | standard |
| 7.55643 | 0.357791 | standard |
| 7.5803 | 0.804145 | standard |
| 7.60474 | 0.608024 | standard |
| 7.70687 | 0.272336 | standard |
| 7.72967 | 0.396337 | standard |
| 7.75251 | 0.160741 | standard |
| 7.80013 | 0.815613 | standard |
| 7.82352 | 0.686859 | standard |
| 7.12841 | 0.333602 | standard |
| 7.15033 | 0.39708 | standard |
| 7.2042 | 1.0 | standard |
| 7.22964 | 0.41879 | standard |
| 7.35933 | 0.328688 | standard |
| 7.381 | 0.50801 | standard |
| 7.40269 | 0.213271 | standard |
| 7.56312 | 0.387559 | standard |
| 7.5812 | 0.821326 | standard |
| 7.59949 | 0.577162 | standard |
| 7.71179 | 0.254632 | standard |
| 7.72894 | 0.394627 | standard |
| 7.74605 | 0.16749 | standard |
| 7.80298 | 0.802441 | standard |
| 7.82041 | 0.700095 | standard |
| 7.13077 | 0.410276 | standard |
| 7.14838 | 0.472891 | standard |
| 7.20407 | 0.961382 | standard |
| 7.20677 | 0.936854 | standard |
| 7.22769 | 0.491474 | standard |
| 7.36304 | 0.395228 | standard |
| 7.38052 | 0.647532 | standard |
| 7.39805 | 0.281297 | standard |
| 7.56706 | 0.490649 | standard |
| 7.5816 | 1.0 | standard |
| 7.59622 | 0.67831 | standard |
| 7.71482 | 0.293415 | standard |
| 7.72859 | 0.47412 | standard |
| 7.7423 | 0.209305 | standard |
| 7.8046 | 0.962814 | standard |
| 7.81861 | 0.86191 | standard |
| 7.13234 | 0.414174 | standard |
| 7.14704 | 0.464155 | standard |
| 7.20397 | 0.897268 | standard |
| 7.21158 | 0.474911 | standard |
| 7.22631 | 0.482018 | standard |
| 7.36567 | 0.387329 | standard |
| 7.3803 | 0.655667 | standard |
| 7.39492 | 0.290803 | standard |
| 7.56964 | 0.504571 | standard |
| 7.5818 | 1.0 | standard |
| 7.59399 | 0.658613 | standard |
| 7.71687 | 0.284621 | standard |
| 7.72839 | 0.472252 | standard |
| 7.73981 | 0.213234 | standard |
| 7.80573 | 0.948873 | standard |
| 7.81735 | 0.861691 | standard |
| 7.13349 | 0.41845 | standard |
| 7.14609 | 0.46316 | standard |
| 7.20399 | 0.889923 | standard |
| 7.21273 | 0.448787 | standard |
| 7.22539 | 0.477437 | standard |
| 7.36761 | 0.385871 | standard |
| 7.38015 | 0.667153 | standard |
| 7.39269 | 0.30124 | standard |
| 7.57147 | 0.520651 | standard |
| 7.58191 | 1.00001 | standard |
| 7.59237 | 0.653289 | standard |
| 7.71841 | 0.281697 | standard |
| 7.72828 | 0.475238 | standard |
| 7.73808 | 0.220072 | standard |
| 7.80657 | 0.948288 | standard |
| 7.81651 | 0.875934 | standard |
| 7.13388 | 0.412738 | standard |
| 7.14569 | 0.460258 | standard |
| 7.20397 | 0.872591 | standard |
| 7.21321 | 0.437227 | standard |
| 7.225 | 0.47345 | standard |
| 7.36835 | 0.379755 | standard |
| 7.3801 | 0.662135 | standard |
| 7.3918 | 0.300822 | standard |
| 7.5722 | 0.518706 | standard |
| 7.58195 | 1.00017 | standard |
| 7.59169 | 0.641266 | standard |
| 7.71899 | 0.277999 | standard |
| 7.72819 | 0.474846 | standard |
| 7.73739 | 0.21868 | standard |
| 7.80688 | 0.942132 | standard |
| 7.81616 | 0.87382 | standard |
| 7.13426 | 0.412303 | standard |
| 7.14527 | 0.455339 | standard |
| 7.20397 | 0.864922 | standard |
| 7.21355 | 0.42976 | standard |
| 7.22459 | 0.464847 | standard |
| 7.36904 | 0.374956 | standard |
| 7.38005 | 0.659405 | standard |
| 7.39106 | 0.301532 | standard |
| 7.57286 | 0.517498 | standard |
| 7.582 | 1.0 | standard |
| 7.59116 | 0.635516 | standard |
| 7.71961 | 0.272928 | standard |
| 7.72819 | 0.473293 | standard |
| 7.7368 | 0.21836 | standard |
| 7.80718 | 0.927778 | standard |
| 7.81589 | 0.874053 | standard |
| 7.13498 | 0.420595 | standard |
| 7.14467 | 0.451093 | standard |
| 7.20402 | 0.870103 | standard |
| 7.21429 | 0.427299 | standard |
| 7.22401 | 0.470058 | standard |
| 7.37018 | 0.374 | standard |
| 7.37998 | 0.666397 | standard |
| 7.38977 | 0.308477 | standard |
| 7.57391 | 0.532186 | standard |
| 7.58202 | 1.00013 | standard |
| 7.59017 | 0.636754 | standard |
| 7.72048 | 0.272154 | standard |
| 7.72813 | 0.475863 | standard |
| 7.73581 | 0.221785 | standard |
| 7.80757 | 0.946779 | standard |
| 7.81536 | 0.874648 | standard |
| 7.13516 | 0.414082 | standard |
| 7.14448 | 0.447424 | standard |
| 7.20402 | 0.853679 | standard |
| 7.21447 | 0.420424 | standard |
| 7.22382 | 0.45615 | standard |
| 7.37068 | 0.365426 | standard |
| 7.37995 | 0.655662 | standard |
| 7.38922 | 0.303829 | standard |
| 7.57441 | 0.525885 | standard |
| 7.58204 | 1.00036 | standard |
| 7.58978 | 0.618456 | standard |
| 7.72087 | 0.267532 | standard |
| 7.72809 | 0.469761 | standard |
| 7.73536 | 0.217411 | standard |
| 7.8078 | 0.922739 | standard |
| 7.81517 | 0.863159 | standard |
| 7.13547 | 0.41829 | standard |
| 7.14429 | 0.448789 | standard |
| 7.20401 | 0.855645 | standard |
| 7.21479 | 0.421429 | standard |
| 7.22357 | 0.4577 | standard |
| 7.37113 | 0.366176 | standard |
| 7.37995 | 0.658745 | standard |
| 7.38878 | 0.307159 | standard |
| 7.5748 | 0.531399 | standard |
| 7.58208 | 1.00006 | standard |
| 7.58938 | 0.620246 | standard |
| 7.72115 | 0.266182 | standard |
| 7.72806 | 0.469794 | standard |
| 7.73503 | 0.223521 | standard |
| 7.80802 | 0.914403 | standard |
| 7.81498 | 0.869822 | standard |
| 7.13645 | 0.42294 | standard |
| 7.14329 | 0.436041 | standard |
| 7.20401 | 0.844717 | standard |
| 7.21579 | 0.417658 | standard |
| 7.22264 | 0.454438 | standard |
| 7.37311 | 0.356498 | standard |
| 7.37985 | 0.652126 | standard |
| 7.38659 | 0.318567 | standard |
| 7.57651 | 0.545798 | standard |
| 7.58214 | 1.00093 | standard |
| 7.58778 | 0.594199 | standard |
| 7.72277 | 0.260737 | standard |
| 7.72801 | 0.468615 | standard |
| 7.73335 | 0.227536 | standard |
| 7.80878 | 0.904861 | standard |
| 7.81415 | 0.884632 | standard |