Trans-Cinnamic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00603 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| trans-Cinnamate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 7.414 | 7.496 | 7.496 | 0.976 | 0.976 | 0 | 0 |
| 13 | 0 | 7.442 | 1.5 | 7.426 | 0.508 | 0 | 0 |
| 14 | 0 | 0 | 7.442 | 0.508 | 7.426 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.608 | 1.502 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.608 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.382 | 16.062 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 6.511 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.516124 | 1.125e-06 | standard |
| 6.49045 | 0.453099 | standard |
| 6.53062 | 0.49199 | standard |
| 7.3627 | 0.499737 | standard |
| 7.40303 | 0.546194 | standard |
| 7.42642 | 1.00008 | standard |
| 7.44386 | 0.681414 | standard |
| 7.45833 | 0.232557 | standard |
| 7.60091 | 0.709929 | standard |
| 7.61632 | 0.566413 | standard |
| -0.999161 | 4.5125e-05 | standard |
| 6.26624 | 0.127887 | standard |
| 6.66781 | 0.307851 | standard |
| 7.22684 | 0.353694 | standard |
| 7.48569 | 1.0 | standard |
| -0.994599 | 3.0125e-05 | standard |
| 6.35707 | 0.228928 | standard |
| 6.62474 | 0.415553 | standard |
| 7.26899 | 0.460396 | standard |
| 7.47282 | 1.0 | standard |
| 7.53664 | 0.935195 | standard |
| -0.969703 | 2.0125e-05 | standard |
| 6.39921 | 0.303488 | standard |
| 6.59995 | 0.475345 | standard |
| 7.29358 | 0.5168 | standard |
| 7.42501 | 0.836688 | standard |
| 7.46231 | 1.0 | standard |
| 7.49189 | 0.911855 | standard |
| 7.5645 | 0.670953 | standard |
| -0.965636 | 1.6125e-05 | standard |
| 6.4128 | 0.316323 | standard |
| 6.59122 | 0.471261 | standard |
| 7.30227 | 0.509149 | standard |
| 7.42263 | 0.867945 | standard |
| 7.46075 | 1.0 | standard |
| 7.56866 | 0.63579 | standard |
| 7.58924 | 0.590577 | standard |
| 7.62501 | 0.438365 | standard |
| -0.994698 | 1.3125e-05 | standard |
| 6.42341 | 0.310429 | standard |
| 6.58398 | 0.444409 | standard |
| 7.30947 | 0.477253 | standard |
| 7.42274 | 0.851712 | standard |
| 7.4614 | 1.0 | standard |
| 7.57225 | 0.566354 | standard |
| 7.59055 | 0.562974 | standard |
| 7.62334 | 0.434362 | standard |
| -0.967223 | 3.125e-06 | standard |
| 6.46903 | 0.284887 | standard |
| 6.54936 | 0.339615 | standard |
| 7.34407 | 0.352413 | standard |
| 7.42464 | 1.00003 | standard |
| 7.44009 | 0.570472 | standard |
| 7.48836 | 0.081558 | standard |
| 7.59606 | 0.448918 | standard |
| 7.61288 | 0.356156 | standard |
| 7.62982 | 0.279213 | standard |
| -0.942327 | 2.125e-06 | standard |
| 6.48341 | 0.410265 | standard |
| 6.53696 | 0.4595 | standard |
| 7.35635 | 0.470257 | standard |
| 7.38811 | 0.0848501 | standard |
| 7.4103 | 0.672009 | standard |
| 7.42534 | 1.00001 | standard |
| 7.44474 | 0.653944 | standard |
| 7.5991 | 0.633308 | standard |
| 7.61702 | 0.481111 | standard |
| 7.6226 | 0.460878 | standard |
| -0.516917 | 1.125e-06 | standard |
| 6.49045 | 0.452195 | standard |
| 6.53062 | 0.49102 | standard |
| 7.3627 | 0.498758 | standard |
| 7.40303 | 0.545321 | standard |
| 7.4264 | 1.00002 | standard |
| 7.44386 | 0.680137 | standard |
| 7.45833 | 0.232132 | standard |
| 7.60091 | 0.71052 | standard |
| 7.61633 | 0.565317 | standard |
| -0.634651 | 1.125e-06 | standard |
| 6.49462 | 0.594366 | standard |
| 6.52675 | 0.635718 | standard |
| 7.36656 | 0.642966 | standard |
| 7.39867 | 0.696839 | standard |
| 7.41143 | 0.371172 | standard |
| 7.42878 | 1.00003 | standard |
| 7.44323 | 0.888872 | standard |
| 7.45583 | 0.318065 | standard |
| 7.60205 | 0.958747 | standard |
| 7.61542 | 0.801513 | standard |
| -0.883212 | 1.125e-06 | standard |
| 6.49739 | 0.609459 | standard |
| 6.52417 | 0.644312 | standard |
| 7.36914 | 0.649883 | standard |
| 7.39598 | 0.663148 | standard |
| 7.41219 | 0.395409 | standard |
| 7.42371 | 0.615142 | standard |
| 7.43113 | 0.810148 | standard |
| 7.44289 | 0.915397 | standard |
| 7.45401 | 0.347046 | standard |
| 7.60288 | 1.00013 | standard |
| 7.61431 | 0.86629 | standard |
| 6.49938 | 0.616037 | standard |
| 6.52239 | 0.623795 | standard |
| 7.37103 | 0.628142 | standard |
| 7.39394 | 0.635347 | standard |
| 7.40203 | 0.168879 | standard |
| 7.41273 | 0.417074 | standard |
| 7.42271 | 0.529202 | standard |
| 7.43248 | 0.748513 | standard |
| 7.44267 | 0.924015 | standard |
| 7.45244 | 0.365831 | standard |
| 7.60353 | 1.00002 | standard |
| 7.61349 | 0.887346 | standard |
| 6.50017 | 0.615225 | standard |
| 6.52159 | 0.622486 | standard |
| 7.37172 | 0.626329 | standard |
| 7.39315 | 0.629621 | standard |
| 7.40303 | 0.162511 | standard |
| 7.41291 | 0.428678 | standard |
| 7.42237 | 0.507836 | standard |
| 7.43307 | 0.729123 | standard |
| 7.44255 | 0.936443 | standard |
| 7.45183 | 0.377297 | standard |
| 7.60383 | 1.00004 | standard |
| 7.61316 | 0.897255 | standard |
| 6.50086 | 0.605723 | standard |
| 6.5209 | 0.612447 | standard |
| 7.37241 | 0.615858 | standard |
| 7.39245 | 0.616934 | standard |
| 7.40386 | 0.158957 | standard |
| 7.41309 | 0.429574 | standard |
| 7.42196 | 0.47871 | standard |
| 7.43349 | 0.701346 | standard |
| 7.44247 | 0.927084 | standard |
| 7.45123 | 0.378241 | standard |
| 7.60408 | 1.00015 | standard |
| 7.61284 | 0.888386 | standard |
| 6.50195 | 0.606489 | standard |
| 6.51981 | 0.611788 | standard |
| 7.37351 | 0.614593 | standard |
| 7.39136 | 0.614217 | standard |
| 7.40521 | 0.164044 | standard |
| 7.41336 | 0.445488 | standard |
| 7.42137 | 0.446846 | standard |
| 7.43431 | 0.679011 | standard |
| 7.44236 | 0.940113 | standard |
| 7.45028 | 0.399358 | standard |
| 7.60451 | 1.0 | standard |
| 7.61236 | 0.897451 | standard |
| 6.50245 | 0.614555 | standard |
| 6.51941 | 0.614555 | standard |
| 7.3739 | 0.617134 | standard |
| 7.39086 | 0.6212 | standard |
| 7.40575 | 0.16778 | standard |
| 7.41345 | 0.458429 | standard |
| 7.42107 | 0.441509 | standard |
| 7.43469 | 0.676715 | standard |
| 7.44232 | 0.959407 | standard |
| 7.44988 | 0.411736 | standard |
| 7.60468 | 1.00012 | standard |
| 7.61215 | 0.910322 | standard |
| 6.50295 | 0.612296 | standard |
| 6.51901 | 0.612297 | standard |
| 7.3744 | 0.614661 | standard |
| 7.39047 | 0.618043 | standard |
| 7.40625 | 0.17005 | standard |
| 7.41355 | 0.463712 | standard |
| 7.42077 | 0.433067 | standard |
| 7.435 | 0.671341 | standard |
| 7.44232 | 0.963367 | standard |
| 7.44948 | 0.416109 | standard |
| 7.60482 | 1.00004 | standard |
| 7.61196 | 0.9109 | standard |
| 6.50364 | 0.609581 | standard |
| 6.51822 | 0.609581 | standard |
| 7.37509 | 0.611579 | standard |
| 7.38967 | 0.613985 | standard |
| 7.407 | 0.174415 | standard |
| 7.41371 | 0.470687 | standard |
| 7.42027 | 0.417238 | standard |
| 7.43557 | 0.651482 | standard |
| 7.44221 | 0.981182 | standard |
| 7.4488 | 0.423339 | standard |
| 7.60513 | 1.00015 | standard |
| 7.61162 | 0.917993 | standard |
| 6.50483 | 0.607823 | standard |
| 6.51713 | 0.607823 | standard |
| 7.37618 | 0.609247 | standard |
| 7.38858 | 0.610631 | standard |
| 7.40828 | 0.184486 | standard |
| 7.41394 | 0.482598 | standard |
| 7.4196 | 0.387545 | standard |
| 7.4365 | 0.630093 | standard |
| 7.44208 | 0.983287 | standard |
| 7.44778 | 0.443707 | standard |
| 7.60564 | 1.00052 | standard |
| 7.61118 | 0.919976 | standard |