Sinapinic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01435 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| sinapinic acid | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 17 | 18 | 19 | 25 | 26 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 3.802 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 3.802 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 3.802 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 6.992 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 6.992 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.802 | -11.5 | -11.5 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.802 | -11.5 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.802 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.499 | 16.182 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.423 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.8025 | 1.0 | standard |
| 6.40624 | 0.081158 | standard |
| 6.43867 | 0.086151 | standard |
| 6.99174 | 0.33334 | standard |
| 7.48281 | 0.086154 | standard |
| 7.51514 | 0.08116 | standard |
| 3.8025 | 1.0 | standard |
| 6.18367 | 0.054895 | standard |
| 6.58826 | 0.114338 | standard |
| 6.99174 | 0.334516 | standard |
| 7.33321 | 0.114811 | standard |
| 7.73767 | 0.0548821 | standard |
| 3.8025 | 1.0 | standard |
| 6.27125 | 0.063708 | standard |
| 6.54093 | 0.104366 | standard |
| 6.99174 | 0.33376 | standard |
| 7.38055 | 0.104508 | standard |
| 7.65023 | 0.063717 | standard |
| 3.8025 | 1.0 | standard |
| 6.31212 | 0.068462 | standard |
| 6.51445 | 0.099258 | standard |
| 6.99174 | 0.333555 | standard |
| 7.40703 | 0.099322 | standard |
| 7.60927 | 0.068472 | standard |
| 3.8025 | 1.0 | standard |
| 6.3253 | 0.07009 | standard |
| 6.50513 | 0.097539 | standard |
| 6.99174 | 0.333505 | standard |
| 7.41625 | 0.097586 | standard |
| 7.59607 | 0.070099 | standard |
| 3.8025 | 1.0 | standard |
| 6.33572 | 0.071405 | standard |
| 6.49759 | 0.096159 | standard |
| 6.99174 | 0.333471 | standard |
| 7.42389 | 0.096195 | standard |
| 7.58566 | 0.071414 | standard |
| 3.8025 | 1.0 | standard |
| 6.38075 | 0.077455 | standard |
| 6.46158 | 0.089912 | standard |
| 6.99174 | 0.333367 | standard |
| 7.4598 | 0.089918 | standard |
| 7.54073 | 0.077458 | standard |
| 3.8025 | 1.0 | standard |
| 6.39503 | 0.079507 | standard |
| 6.44899 | 0.087822 | standard |
| 6.99174 | 0.333349 | standard |
| 7.47239 | 0.087825 | standard |
| 7.52635 | 0.079509 | standard |
| 3.8025 | 1.0 | standard |
| 6.40207 | 0.080539 | standard |
| 6.44254 | 0.086778 | standard |
| 6.99174 | 0.333343 | standard |
| 7.47884 | 0.086779 | standard |
| 7.51931 | 0.08054 | standard |
| 3.8025 | 1.0 | standard |
| 6.40624 | 0.081158 | standard |
| 6.43867 | 0.08615 | standard |
| 6.99174 | 0.33334 | standard |
| 7.48281 | 0.086153 | standard |
| 7.51514 | 0.081161 | standard |
| 3.8025 | 1.0 | standard |
| 6.40902 | 0.081574 | standard |
| 6.43599 | 0.085734 | standard |
| 6.99174 | 0.333338 | standard |
| 7.48539 | 0.085735 | standard |
| 7.51236 | 0.081574 | standard |
| 3.8025 | 1.0 | standard |
| 6.411 | 0.08187 | standard |
| 6.43411 | 0.085437 | standard |
| 6.99174 | 0.333337 | standard |
| 7.48727 | 0.085437 | standard |
| 7.51038 | 0.081871 | standard |
| 3.8025 | 1.0 | standard |
| 6.41179 | 0.081987 | standard |
| 6.43342 | 0.085316 | standard |
| 6.99174 | 0.333336 | standard |
| 7.48806 | 0.085319 | standard |
| 7.50959 | 0.08199 | standard |
| 3.8025 | 1.0 | standard |
| 6.41249 | 0.083652 | standard |
| 6.43272 | 0.083652 | standard |
| 6.99174 | 0.333336 | standard |
| 7.48866 | 0.083653 | standard |
| 7.50889 | 0.083653 | standard |
| 3.8025 | 1.0 | standard |
| 6.41368 | 0.083653 | standard |
| 6.43163 | 0.083653 | standard |
| 6.99174 | 0.333336 | standard |
| 7.48975 | 0.08365 | standard |
| 7.5078 | 0.08365 | standard |
| 3.8025 | 1.0 | standard |
| 6.41408 | 0.083651 | standard |
| 6.43113 | 0.083651 | standard |
| 6.99174 | 0.333335 | standard |
| 7.49025 | 0.083651 | standard |
| 7.50731 | 0.083651 | standard |
| 3.8025 | 1.0 | standard |
| 6.41457 | 0.083652 | standard |
| 6.43074 | 0.083652 | standard |
| 6.99174 | 0.333335 | standard |
| 7.49064 | 0.083649 | standard |
| 7.50691 | 0.083649 | standard |
| 3.8025 | 1.0 | standard |
| 6.41527 | 0.083649 | standard |
| 6.43004 | 0.083649 | standard |
| 6.99174 | 0.333335 | standard |
| 7.49144 | 0.083653 | standard |
| 7.50612 | 0.083653 | standard |
| 3.8025 | 1.0 | standard |
| 6.41646 | 0.083654 | standard |
| 6.42885 | 0.083654 | standard |
| 6.99174 | 0.333335 | standard |
| 7.49253 | 0.083654 | standard |
| 7.50493 | 0.083654 | standard |