P-fluorobenzoic-acid
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 499.84(MHz) | ||||||||||
| RMSD of the fit | 0.00546 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) | ||||||||||
| Note 1 | 12,14?11,13 | ||||||||||
| Note 2 | Non-hydrogen additional coupling; | ||||||||||
| Note 3 | spin name(s):"13,14", coupling of "5.584000" with "F8" | ||||||||||
| Note 4 | spin name(s):"11,12", coupling of "8.916000" with "F8" | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| p-fluorobenzoic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 11 | 12 | 14 | |
|---|---|---|---|---|
| 13 | 7.881 | 8.772 | 0 | 3.241 |
| 11 | 0 | 7.162 | 2.74 | 0 |
| 12 | 0 | 0 | 7.162 | 8.772 |
| 14 | 0 | 0 | 0 | 7.881 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.13659 | 0.0496586 | standard |
| 7.14441 | 0.51026 | standard |
| 7.14852 | 0.177606 | standard |
| 7.15453 | 0.0785928 | standard |
| 7.15787 | 0.206032 | standard |
| 7.16209 | 1.00162 | standard |
| 7.1663 | 0.208288 | standard |
| 7.16966 | 0.0815781 | standard |
| 7.17567 | 0.180634 | standard |
| 7.17977 | 0.515038 | standard |
| 7.18759 | 0.0525088 | standard |
| 7.85873 | 0.0539909 | standard |
| 7.86645 | 0.52101 | standard |
| 7.87045 | 0.215485 | standard |
| 7.87764 | 0.554345 | standard |
| 7.87974 | 0.299202 | standard |
| 7.88206 | 0.3058 | standard |
| 7.88394 | 0.546778 | standard |
| 7.89123 | 0.214166 | standard |
| 7.89514 | 0.511197 | standard |
| 7.90296 | 0.0507499 | standard |
| -0.995491 | 0.0170301 | standard |
| 6.83517 | 0.0583966 | standard |
| 6.92314 | 0.428173 | standard |
| 6.97884 | 0.13796 | standard |
| 7.09059 | 0.19357 | standard |
| 7.14549 | 1.0 | standard |
| 7.19482 | 0.258809 | standard |
| 7.23165 | 0.125641 | standard |
| 7.27754 | 0.0939611 | standard |
| 7.31692 | 0.258379 | standard |
| 7.36792 | 0.599389 | standard |
| 7.45645 | 0.0891392 | standard |
| 7.5874 | 0.0539602 | standard |
| 7.6283 | 0.0951521 | standard |
| 7.67949 | 0.170151 | standard |
| 7.71658 | 0.607981 | standard |
| 7.76943 | 0.26304 | standard |
| 7.85649 | 0.62328 | standard |
| 7.91132 | 0.315491 | standard |
| 7.93805 | 0.481438 | standard |
| 8.02435 | 0.206519 | standard |
| 8.0781 | 0.427368 | standard |
| 8.16638 | 0.0556101 | standard |
| 8.23747 | 0.0220131 | standard |
| -0.965537 | 7.125e-06 | standard |
| 6.9449 | 0.0438812 | standard |
| 7.00698 | 0.450961 | standard |
| 7.04276 | 0.136816 | standard |
| 7.09519 | 0.073165 | standard |
| 7.1188 | 0.187549 | standard |
| 7.15467 | 1.00001 | standard |
| 7.18893 | 0.229093 | standard |
| 7.21538 | 0.0965333 | standard |
| 7.26875 | 0.224424 | standard |
| 7.3025 | 0.563665 | standard |
| 7.36476 | 0.0632212 | standard |
| 7.67974 | 0.0248662 | standard |
| 7.70605 | 0.0671483 | standard |
| 7.76816 | 0.573295 | standard |
| 7.80216 | 0.235925 | standard |
| 7.86142 | 0.593975 | standard |
| 7.89745 | 0.303955 | standard |
| 7.9148 | 0.501703 | standard |
| 7.97374 | 0.197829 | standard |
| 8.00811 | 0.452236 | standard |
| 8.07029 | 0.04263 | standard |
| 8.11388 | 0.00546813 | standard |
| -0.930127 | 4.125e-06 | standard |
| 6.9998 | 0.0452238 | standard |
| 7.04733 | 0.467424 | standard |
| 7.07368 | 0.145941 | standard |
| 7.11223 | 0.0736723 | standard |
| 7.13125 | 0.192401 | standard |
| 7.15794 | 1.00002 | standard |
| 7.18374 | 0.223508 | standard |
| 7.20424 | 0.0914131 | standard |
| 7.24339 | 0.213788 | standard |
| 7.26865 | 0.551014 | standard |
| 7.31622 | 0.0595818 | standard |
| 7.74751 | 0.0626335 | standard |
| 7.79507 | 0.560589 | standard |
| 7.82022 | 0.229326 | standard |
| 7.86501 | 0.584296 | standard |
| 7.89178 | 0.304483 | standard |
| 7.90473 | 0.5151 | standard |
| 7.94934 | 0.200882 | standard |
| 7.97471 | 0.468933 | standard |
| 8.02229 | 0.044636 | standard |
| 8.05308 | 0.00585612 | standard |
| -0.848497 | 3.125e-06 | standard |
| 7.01807 | 0.0456899 | standard |
| 7.06055 | 0.471423 | standard |
| 7.08388 | 0.149104 | standard |
| 7.11794 | 0.0739221 | standard |
| 7.13518 | 0.193715 | standard |
| 7.15886 | 1.0 | standard |
| 7.18181 | 0.221368 | standard |
| 7.20022 | 0.089729 | standard |
| 7.23477 | 0.20973 | standard |
| 7.25726 | 0.547197 | standard |
| 7.29975 | 0.0584039 | standard |
| 7.76177 | 0.0612268 | standard |
| 7.80424 | 0.554629 | standard |
| 7.82658 | 0.226752 | standard |
| 7.86641 | 0.57968 | standard |
| 7.8903 | 0.304566 | standard |
| 7.90165 | 0.518961 | standard |
| 7.94132 | 0.201587 | standard |
| 7.96385 | 0.473868 | standard |
| 8.00632 | 0.0453101 | standard |
| 8.03294 | 0.00602612 | standard |
| -0.616599 | 2.125e-06 | standard |
| 7.03262 | 0.0461436 | standard |
| 7.07106 | 0.47624 | standard |
| 7.09196 | 0.151966 | standard |
| 7.12246 | 0.0742301 | standard |
| 7.13826 | 0.19531 | standard |
| 7.15949 | 1.00003 | standard |
| 7.18019 | 0.220106 | standard |
| 7.19681 | 0.0886927 | standard |
| 7.22783 | 0.20724 | standard |
| 7.248 | 0.543968 | standard |
| 7.28638 | 0.0576221 | standard |
| 7.77318 | 0.0601953 | standard |
| 7.8116 | 0.55199 | standard |
| 7.83165 | 0.225154 | standard |
| 7.86755 | 0.577551 | standard |
| 7.889 | 0.305065 | standard |
| 7.89922 | 0.522532 | standard |
| 7.93508 | 0.20317 | standard |
| 7.9552 | 0.478376 | standard |
| 7.99361 | 0.045937 | standard |
| 8.01698 | 0.00619112 | standard |
| -0.836694 | 1.125e-06 | standard |
| 7.09787 | 0.0484405 | standard |
| 7.11736 | 0.495601 | standard |
| 7.12761 | 0.165452 | standard |
| 7.14273 | 0.0766005 | standard |
| 7.15101 | 0.201897 | standard |
| 7.16153 | 1.00002 | standard |
| 7.17191 | 0.214342 | standard |
| 7.18042 | 0.0838112 | standard |
| 7.19564 | 0.193992 | standard |
| 7.20572 | 0.529503 | standard |
| 7.22521 | 0.054146 | standard |
| 7.82611 | 0.0560677 | standard |
| 7.8455 | 0.534195 | standard |
| 7.85552 | 0.218787 | standard |
| 7.87348 | 0.564426 | standard |
| 7.8843 | 0.304353 | standard |
| 7.88929 | 0.537285 | standard |
| 7.90723 | 0.207539 | standard |
| 7.91728 | 0.497715 | standard |
| 7.93668 | 0.0489625 | standard |
| 7.11946 | 0.049332 | standard |
| 7.13242 | 0.502136 | standard |
| 7.13929 | 0.170372 | standard |
| 7.14937 | 0.078092 | standard |
| 7.15484 | 0.205788 | standard |
| 7.16189 | 1.00055 | standard |
| 7.16887 | 0.209511 | standard |
| 7.17445 | 0.0826197 | standard |
| 7.18455 | 0.188919 | standard |
| 7.19136 | 0.521155 | standard |
| 7.20432 | 0.0528836 | standard |
| 7.84412 | 0.0544372 | standard |
| 7.85709 | 0.528542 | standard |
| 7.86377 | 0.217107 | standard |
| 7.87574 | 0.558288 | standard |
| 7.87905 | 0.300964 | standard |
| 7.88295 | 0.307194 | standard |
| 7.88625 | 0.54328 | standard |
| 7.89831 | 0.209174 | standard |
| 7.90491 | 0.503387 | standard |
| 7.91786 | 0.0501723 | standard |
| 7.13021 | 0.049986 | standard |
| 7.1399 | 0.502422 | standard |
| 7.1451 | 0.173065 | standard |
| 7.15263 | 0.0789855 | standard |
| 7.15675 | 0.207075 | standard |
| 7.16201 | 1.00031 | standard |
| 7.1673 | 0.207485 | standard |
| 7.17147 | 0.0820972 | standard |
| 7.17901 | 0.185528 | standard |
| 7.18413 | 0.518672 | standard |
| 7.19387 | 0.0525557 | standard |
| 7.85318 | 0.0538537 | standard |
| 7.86297 | 0.52709 | standard |
| 7.86794 | 0.216503 | standard |
| 7.87696 | 0.558576 | standard |
| 7.88233 | 0.304617 | standard |
| 7.88482 | 0.546064 | standard |
| 7.89384 | 0.209177 | standard |
| 7.89881 | 0.507934 | standard |
| 7.90861 | 0.0507448 | standard |
| 7.13659 | 0.0496235 | standard |
| 7.14441 | 0.509941 | standard |
| 7.14852 | 0.177487 | standard |
| 7.15452 | 0.0784812 | standard |
| 7.15787 | 0.20593 | standard |
| 7.16209 | 1.00163 | standard |
| 7.1663 | 0.208192 | standard |
| 7.16966 | 0.0814643 | standard |
| 7.17567 | 0.180509 | standard |
| 7.17977 | 0.514714 | standard |
| 7.18759 | 0.0524709 | standard |
| 7.85873 | 0.0539517 | standard |
| 7.86645 | 0.520689 | standard |
| 7.87046 | 0.215242 | standard |
| 7.87764 | 0.553906 | standard |
| 7.87975 | 0.298744 | standard |
| 7.88205 | 0.305242 | standard |
| 7.88394 | 0.546334 | standard |
| 7.89123 | 0.213928 | standard |
| 7.89514 | 0.51088 | standard |
| 7.90295 | 0.0507137 | standard |
| 7.14085 | 0.0495679 | standard |
| 7.14738 | 0.510114 | standard |
| 7.15081 | 0.17682 | standard |
| 7.15579 | 0.0776894 | standard |
| 7.15865 | 0.206022 | standard |
| 7.16214 | 1.0 | standard |
| 7.16562 | 0.207585 | standard |
| 7.16838 | 0.0812033 | standard |
| 7.17348 | 0.179688 | standard |
| 7.17689 | 0.506923 | standard |
| 7.18333 | 0.0521919 | standard |
| 7.86233 | 0.0531279 | standard |
| 7.86886 | 0.520246 | standard |
| 7.87221 | 0.211044 | standard |
| 7.87819 | 0.556211 | standard |
| 7.88339 | 0.546325 | standard |
| 7.88937 | 0.209109 | standard |
| 7.89272 | 0.509709 | standard |
| 7.89925 | 0.0506685 | standard |
| 7.14399 | 0.0503568 | standard |
| 7.14953 | 0.514508 | standard |
| 7.15246 | 0.178851 | standard |
| 7.15681 | 0.0802858 | standard |
| 7.15911 | 0.206729 | standard |
| 7.16214 | 1.0 | standard |
| 7.16517 | 0.20665 | standard |
| 7.16758 | 0.0808347 | standard |
| 7.17181 | 0.178961 | standard |
| 7.17475 | 0.514545 | standard |
| 7.18039 | 0.0519665 | standard |
| 7.86498 | 0.0533926 | standard |
| 7.87052 | 0.512314 | standard |
| 7.87338 | 0.214228 | standard |
| 7.87851 | 0.545908 | standard |
| 7.87998 | 0.300434 | standard |
| 7.88162 | 0.301282 | standard |
| 7.88307 | 0.553308 | standard |
| 7.8882 | 0.212968 | standard |
| 7.89106 | 0.51955 | standard |
| 7.89661 | 0.0513563 | standard |
| 7.14521 | 0.0501351 | standard |
| 7.15035 | 0.515303 | standard |
| 7.15309 | 0.177949 | standard |
| 7.15717 | 0.0795916 | standard |
| 7.15933 | 0.205683 | standard |
| 7.16214 | 1.00003 | standard |
| 7.16494 | 0.206197 | standard |
| 7.16722 | 0.0800226 | standard |
| 7.17119 | 0.177848 | standard |
| 7.17393 | 0.507349 | standard |
| 7.17917 | 0.0516415 | standard |
| 7.86604 | 0.053023 | standard |
| 7.87118 | 0.512291 | standard |
| 7.87385 | 0.214129 | standard |
| 7.87865 | 0.547474 | standard |
| 7.88159 | 0.301161 | standard |
| 7.88285 | 0.548371 | standard |
| 7.88763 | 0.208596 | standard |
| 7.89031 | 0.51332 | standard |
| 7.89555 | 0.0509207 | standard |
| 7.14627 | 0.0510858 | standard |
| 7.15112 | 0.522155 | standard |
| 7.15366 | 0.182049 | standard |
| 7.15749 | 0.0814855 | standard |
| 7.1595 | 0.20981 | standard |
| 7.16214 | 1.00005 | standard |
| 7.16478 | 0.210344 | standard |
| 7.1669 | 0.0817007 | standard |
| 7.17062 | 0.181932 | standard |
| 7.17316 | 0.513478 | standard |
| 7.1781 | 0.0524906 | standard |
| 7.86696 | 0.0539738 | standard |
| 7.87181 | 0.5283 | standard |
| 7.87429 | 0.218331 | standard |
| 7.8788 | 0.565441 | standard |
| 7.88268 | 0.556716 | standard |
| 7.88719 | 0.212991 | standard |
| 7.88968 | 0.519706 | standard |
| 7.89463 | 0.0518748 | standard |
| 7.14798 | 0.0511554 | standard |
| 7.15233 | 0.509429 | standard |
| 7.15458 | 0.180364 | standard |
| 7.15794 | 0.0799742 | standard |
| 7.15982 | 0.207843 | standard |
| 7.16214 | 1.0 | standard |
| 7.16446 | 0.208752 | standard |
| 7.16634 | 0.080097 | standard |
| 7.1697 | 0.179774 | standard |
| 7.17195 | 0.51972 | standard |
| 7.1763 | 0.0512174 | standard |
| 7.86844 | 0.0522733 | standard |
| 7.87279 | 0.515508 | standard |
| 7.87498 | 0.214016 | standard |
| 7.87901 | 0.550649 | standard |
| 7.88141 | 0.302938 | standard |
| 7.88249 | 0.560934 | standard |
| 7.8865 | 0.213442 | standard |
| 7.8887 | 0.525802 | standard |
| 7.89305 | 0.0523391 | standard |
| 7.14874 | 0.0514801 | standard |
| 7.15289 | 0.521114 | standard |
| 7.15504 | 0.180637 | standard |
| 7.15817 | 0.0802861 | standard |
| 7.15998 | 0.209978 | standard |
| 7.16219 | 1.00553 | standard |
| 7.1644 | 0.20932 | standard |
| 7.16609 | 0.0820268 | standard |
| 7.16934 | 0.181195 | standard |
| 7.17148 | 0.509963 | standard |
| 7.17554 | 0.0519017 | standard |
| 7.86909 | 0.0525817 | standard |
| 7.87325 | 0.527236 | standard |
| 7.87535 | 0.212399 | standard |
| 7.87914 | 0.562992 | standard |
| 7.88011 | 0.305823 | standard |
| 7.88244 | 0.562095 | standard |
| 7.88624 | 0.217904 | standard |
| 7.88833 | 0.525756 | standard |
| 7.89239 | 0.0529329 | standard |
| 7.14947 | 0.0511663 | standard |
| 7.15333 | 0.511012 | standard |
| 7.15537 | 0.179222 | standard |
| 7.15843 | 0.0799 | standard |
| 7.16011 | 0.207939 | standard |
| 7.16219 | 1.0068 | standard |
| 7.16427 | 0.207939 | standard |
| 7.16594 | 0.0799 | standard |
| 7.169 | 0.179222 | standard |
| 7.17105 | 0.511012 | standard |
| 7.17491 | 0.0511663 | standard |
| 7.86964 | 0.0519428 | standard |
| 7.87359 | 0.518409 | standard |
| 7.8756 | 0.20861 | standard |
| 7.87919 | 0.555271 | standard |
| 7.8823 | 0.555271 | standard |
| 7.88588 | 0.20861 | standard |
| 7.88789 | 0.518409 | standard |
| 7.89185 | 0.0519428 | standard |
| 7.15056 | 0.0507873 | standard |
| 7.15412 | 0.516998 | standard |
| 7.15598 | 0.178389 | standard |
| 7.15871 | 0.0784294 | standard |
| 7.16032 | 0.208395 | standard |
| 7.16219 | 1.00807 | standard |
| 7.16406 | 0.207556 | standard |
| 7.16556 | 0.0801791 | standard |
| 7.1684 | 0.179074 | standard |
| 7.17025 | 0.503995 | standard |
| 7.17371 | 0.0512755 | standard |
| 7.87068 | 0.0519701 | standard |
| 7.87424 | 0.511107 | standard |
| 7.87606 | 0.210845 | standard |
| 7.87933 | 0.548049 | standard |
| 7.88215 | 0.548047 | standard |
| 7.88543 | 0.210845 | standard |
| 7.88724 | 0.511106 | standard |
| 7.8908 | 0.0519701 | standard |
| 7.15238 | 0.0506674 | standard |
| 7.15534 | 0.504231 | standard |
| 7.1569 | 0.177382 | standard |
| 7.15928 | 0.079868 | standard |
| 7.16053 | 0.204765 | standard |
| 7.16214 | 1.00001 | standard |
| 7.16374 | 0.205669 | standard |
| 7.16511 | 0.0776695 | standard |
| 7.16737 | 0.176671 | standard |
| 7.16894 | 0.517809 | standard |
| 7.172 | 0.050114 | standard |
| 7.87226 | 0.0518369 | standard |
| 7.87523 | 0.5102 | standard |
| 7.87675 | 0.21341 | standard |
| 7.87954 | 0.545074 | standard |
| 7.88195 | 0.545074 | standard |
| 7.88473 | 0.21341 | standard |
| 7.88626 | 0.5102 | standard |
| 7.88922 | 0.0518369 | standard |