2-Cyanophenol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03560 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H | |
| Note 1 | 10,12?11,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Cyanophenol | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 6.741 | 9.111 | 7.993 | 0 |
| 11 | 0 | 7.423 | 0 | 7.934 |
| 12 | 0 | 0 | 6.812 | 0 |
| 13 | 0 | 0 | 0 | 7.481 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.72687 | 0.374793 | standard |
| 6.74065 | 0.778652 | standard |
| 6.75479 | 0.537222 | standard |
| 6.80556 | 0.973331 | standard |
| 6.81875 | 0.699055 | standard |
| 7.40858 | 0.381778 | standard |
| 7.42224 | 0.779993 | standard |
| 7.43645 | 0.540947 | standard |
| 7.47561 | 1.00013 | standard |
| 7.4887 | 0.674232 | standard |
| 6.81642 | 0.995357 | standard |
| 7.43955 | 1.0 | standard |
| 6.80479 | 1.0 | standard |
| 7.44727 | 0.971505 | standard |
| 6.79779 | 1.0 | standard |
| 7.46074 | 0.928253 | standard |
| 6.79545 | 1.0 | standard |
| 7.32763 | 0.147114 | standard |
| 7.46705 | 0.940203 | standard |
| 6.65356 | 0.123812 | standard |
| 6.79373 | 1.0 | standard |
| 7.33507 | 0.146354 | standard |
| 7.4675 | 0.959235 | standard |
| 6.69625 | 0.182182 | standard |
| 6.73591 | 0.477812 | standard |
| 6.77697 | 0.58662 | standard |
| 6.79704 | 0.863206 | standard |
| 6.8358 | 0.311364 | standard |
| 7.37935 | 0.198249 | standard |
| 7.41802 | 0.510704 | standard |
| 7.46626 | 1.0 | standard |
| 7.50536 | 0.292491 | standard |
| 6.71173 | 0.269534 | standard |
| 6.73848 | 0.647907 | standard |
| 6.76582 | 0.557639 | standard |
| 6.80088 | 0.949042 | standard |
| 6.82707 | 0.488016 | standard |
| 7.39373 | 0.28478 | standard |
| 7.42017 | 0.661631 | standard |
| 7.44793 | 0.609009 | standard |
| 7.47121 | 1.0 | standard |
| 7.49711 | 0.451509 | standard |
| 6.71935 | 0.31839 | standard |
| 6.73968 | 0.715508 | standard |
| 6.76063 | 0.546369 | standard |
| 6.80306 | 0.962767 | standard |
| 6.82279 | 0.585299 | standard |
| 7.40116 | 0.330102 | standard |
| 7.42127 | 0.720005 | standard |
| 7.44238 | 0.563115 | standard |
| 7.47326 | 1.00003 | standard |
| 7.4928 | 0.552075 | standard |
| 6.72384 | 0.3501 | standard |
| 6.74032 | 0.754107 | standard |
| 6.75721 | 0.540441 | standard |
| 6.80452 | 0.968819 | standard |
| 6.82033 | 0.650813 | standard |
| 7.40565 | 0.359625 | standard |
| 7.42188 | 0.754298 | standard |
| 7.43888 | 0.547307 | standard |
| 7.47467 | 1.0 | standard |
| 7.49028 | 0.621706 | standard |
| 6.72687 | 0.374792 | standard |
| 6.74065 | 0.778651 | standard |
| 6.75479 | 0.537223 | standard |
| 6.80556 | 0.973331 | standard |
| 6.81875 | 0.699052 | standard |
| 7.40858 | 0.381777 | standard |
| 7.42224 | 0.779992 | standard |
| 7.43645 | 0.540948 | standard |
| 7.47561 | 1.00013 | standard |
| 7.4887 | 0.674229 | standard |
| 6.72897 | 0.399848 | standard |
| 6.74083 | 0.79884 | standard |
| 6.75301 | 0.526556 | standard |
| 6.80635 | 0.974545 | standard |
| 6.81763 | 0.734654 | standard |
| 7.41069 | 0.391237 | standard |
| 7.42248 | 0.794578 | standard |
| 7.43467 | 0.544164 | standard |
| 7.47635 | 1.00001 | standard |
| 7.48758 | 0.712945 | standard |
| 6.72986 | 0.407464 | standard |
| 6.74092 | 0.805679 | standard |
| 6.75227 | 0.526985 | standard |
| 6.80669 | 0.976343 | standard |
| 6.81724 | 0.749713 | standard |
| 7.41157 | 0.399236 | standard |
| 7.42257 | 0.801235 | standard |
| 7.43393 | 0.54303 | standard |
| 7.47665 | 1.00002 | standard |
| 7.48714 | 0.729657 | standard |
| 6.73059 | 0.413909 | standard |
| 6.74098 | 0.813812 | standard |
| 6.75168 | 0.526261 | standard |
| 6.80694 | 0.976996 | standard |
| 6.81685 | 0.762788 | standard |
| 7.4123 | 0.406054 | standard |
| 7.42264 | 0.809611 | standard |
| 7.43329 | 0.541479 | standard |
| 7.47694 | 1.00002 | standard |
| 7.48675 | 0.744426 | standard |
| 6.73182 | 0.425271 | standard |
| 6.74108 | 0.827733 | standard |
| 6.7506 | 0.526228 | standard |
| 6.80743 | 0.979703 | standard |
| 6.81622 | 0.786933 | standard |
| 7.41353 | 0.417809 | standard |
| 7.42274 | 0.82315 | standard |
| 7.43221 | 0.53942 | standard |
| 7.47739 | 1.00017 | standard |
| 7.48612 | 0.7695 | standard |
| 6.73235 | 0.43012 | standard |
| 6.74116 | 0.833199 | standard |
| 6.7501 | 0.527181 | standard |
| 6.80768 | 0.981551 | standard |
| 6.81597 | 0.797043 | standard |
| 7.41407 | 0.423518 | standard |
| 7.42277 | 0.828229 | standard |
| 7.43176 | 0.53882 | standard |
| 7.47758 | 1.00017 | standard |
| 7.48587 | 0.779765 | standard |
| 6.73285 | 0.434718 | standard |
| 6.7412 | 0.837485 | standard |
| 6.74971 | 0.526818 | standard |
| 6.80783 | 0.98136 | standard |
| 6.81573 | 0.805791 | standard |
| 7.41451 | 0.427664 | standard |
| 7.42281 | 0.832452 | standard |
| 7.43132 | 0.538153 | standard |
| 7.47778 | 1.00018 | standard |
| 7.48563 | 0.790034 | standard |
| 6.73486 | 0.454633 | standard |
| 6.74132 | 0.856017 | standard |
| 6.74789 | 0.527723 | standard |
| 6.80866 | 0.986292 | standard |
| 6.81475 | 0.847076 | standard |
| 7.41652 | 0.449309 | standard |
| 7.42295 | 0.861222 | standard |
| 7.4295 | 0.536411 | standard |
| 7.47857 | 1.0002 | standard |
| 7.48465 | 0.833965 | standard |