Sinapaldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.02003 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| sinapaldehyde | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 16 | 17 | 18 | 25 | 26 | 19 | 20 | 21 | 23 | 22 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 3.821 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 3.821 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 3.821 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 7.067 | 2.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 7.067 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.821 | -11.5 | -11.5 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 3.821 | -11.5 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.821 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.594 | 15.78 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.817 | 7.927 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.598 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.82085 | 1.0 | standard |
| 6.79297 | 0.0408892 | standard |
| 6.80884 | 0.041476 | standard |
| 6.82451 | 0.044846 | standard |
| 6.84037 | 0.0443132 | standard |
| 7.06751 | 0.333358 | standard |
| 7.57892 | 0.087045 | standard |
| 7.61046 | 0.080307 | standard |
| 9.59042 | 0.0846403 | standard |
| 9.60628 | 0.0846403 | standard |
| -0.922292 | 2.3125e-05 | standard |
| 3.82085 | 1.0 | standard |
| 6.47537 | 0.024067 | standard |
| 6.66298 | 0.0256513 | standard |
| 6.86959 | 0.0620471 | standard |
| 7.06607 | 0.391852 | standard |
| 7.44513 | 0.117855 | standard |
| 7.83814 | 0.0444212 | standard |
| 9.50824 | 0.0862244 | standard |
| 9.69556 | 0.075562 | standard |
| -0.767958 | 1.0125e-05 | standard |
| 3.82085 | 1.0 | standard |
| 6.59802 | 0.0289813 | standard |
| 6.72666 | 0.0310942 | standard |
| 6.86089 | 0.055409 | standard |
| 6.9903 | 0.0742105 | standard |
| 7.06749 | 0.336164 | standard |
| 7.48469 | 0.10996 | standard |
| 7.74739 | 0.0567794 | standard |
| 9.53566 | 0.087707 | standard |
| 9.6642 | 0.08014 | standard |
| -0.866847 | 6.125e-06 | standard |
| 3.82085 | 1.0 | standard |
| 6.65644 | 0.0319116 | standard |
| 6.75404 | 0.0340506 | standard |
| 6.8536 | 0.0522773 | standard |
| 6.95124 | 0.0590853 | standard |
| 7.06751 | 0.334105 | standard |
| 7.50811 | 0.104189 | standard |
| 7.70526 | 0.0632473 | standard |
| 9.55047 | 0.0873583 | standard |
| 9.64801 | 0.0815947 | standard |
| -0.95304 | 5.125e-06 | standard |
| 3.82085 | 1.0 | standard |
| 6.67546 | 0.0329572 | standard |
| 6.76243 | 0.0350541 | standard |
| 6.85071 | 0.0512492 | standard |
| 6.9377 | 0.0562693 | standard |
| 7.06751 | 0.333841 | standard |
| 7.51649 | 0.102087 | standard |
| 7.69178 | 0.0654221 | standard |
| 9.55558 | 0.0871506 | standard |
| 9.64252 | 0.0820084 | standard |
| -0.851572 | 4.125e-06 | standard |
| 3.82085 | 1.0 | standard |
| 6.69043 | 0.0343292 | standard |
| 6.76888 | 0.0353611 | standard |
| 6.84823 | 0.0504361 | standard |
| 6.92668 | 0.054379 | standard |
| 7.06751 | 0.333742 | standard |
| 7.52338 | 0.100289 | standard |
| 7.68117 | 0.067229 | standard |
| 9.5597 | 0.0863905 | standard |
| 9.63815 | 0.0827865 | standard |
| 3.82085 | 1.0 | standard |
| 6.75568 | 0.0385122 | standard |
| 6.79525 | 0.038979 | standard |
| 6.83453 | 0.047404 | standard |
| 6.87409 | 0.0471542 | standard |
| 7.06751 | 0.333452 | standard |
| 7.5569 | 0.092067 | standard |
| 7.6358 | 0.0753128 | standard |
| 9.57877 | 0.0846501 | standard |
| 9.61823 | 0.0846501 | standard |
| 3.82085 | 1.0 | standard |
| 6.77661 | 0.0398172 | standard |
| 6.80299 | 0.040362 | standard |
| 6.82917 | 0.045978 | standard |
| 6.85555 | 0.0455402 | standard |
| 7.06751 | 0.33339 | standard |
| 7.56895 | 0.0892751 | standard |
| 7.62157 | 0.078081 | standard |
| 9.58527 | 0.0846483 | standard |
| 9.61164 | 0.0846483 | standard |
| 3.82085 | 1.0 | standard |
| 6.78682 | 0.0404822 | standard |
| 6.80666 | 0.041054 | standard |
| 6.82629 | 0.045265 | standard |
| 6.84613 | 0.0447642 | standard |
| 7.06751 | 0.333368 | standard |
| 7.57515 | 0.087888 | standard |
| 7.61458 | 0.0794403 | standard |
| 9.58854 | 0.0846533 | standard |
| 9.60827 | 0.0846533 | standard |
| 3.82085 | 1.0 | standard |
| 6.79297 | 0.0408892 | standard |
| 6.80884 | 0.041475 | standard |
| 6.82451 | 0.044844 | standard |
| 6.84037 | 0.0443122 | standard |
| 7.06751 | 0.333358 | standard |
| 7.57892 | 0.087044 | standard |
| 7.61046 | 0.080308 | standard |
| 9.59042 | 0.0846393 | standard |
| 9.60628 | 0.0846393 | standard |
| 3.82085 | 1.0 | standard |
| 6.79704 | 0.0411662 | standard |
| 6.81023 | 0.041754 | standard |
| 6.82332 | 0.044561 | standard |
| 6.83651 | 0.0440172 | standard |
| 7.06751 | 0.333352 | standard |
| 7.5814 | 0.086481 | standard |
| 7.60768 | 0.080866 | standard |
| 9.59181 | 0.0846453 | standard |
| 9.605 | 0.0846453 | standard |
| 3.82085 | 1.0 | standard |
| 6.79991 | 0.0413622 | standard |
| 6.81122 | 0.041954 | standard |
| 6.82242 | 0.04435 | standard |
| 6.83383 | 0.0437922 | standard |
| 7.06751 | 0.333348 | standard |
| 7.58328 | 0.086079 | standard |
| 7.6058 | 0.081266 | standard |
| 9.5927 | 0.0846453 | standard |
| 9.604 | 0.0846453 | standard |
| 3.82085 | 1.0 | standard |
| 6.8011 | 0.0420132 | standard |
| 6.81161 | 0.042599 | standard |
| 6.82213 | 0.043723 | standard |
| 6.83264 | 0.0431542 | standard |
| 7.06751 | 0.333328 | standard |
| 7.58398 | 0.084798 | standard |
| 7.60501 | 0.082551 | standard |
| 9.5931 | 0.0846573 | standard |
| 9.60361 | 0.0846573 | standard |
| 3.82085 | 1.0 | standard |
| 6.80209 | 0.0420382 | standard |
| 6.81201 | 0.04263 | standard |
| 6.82183 | 0.043683 | standard |
| 6.83175 | 0.0431082 | standard |
| 7.06751 | 0.333329 | standard |
| 7.58457 | 0.084726 | standard |
| 7.60431 | 0.08262 | standard |
| 9.5934 | 0.0846413 | standard |
| 9.60331 | 0.0846413 | standard |
| 3.82085 | 1.0 | standard |
| 6.80378 | 0.0420932 | standard |
| 6.81261 | 0.042687 | standard |
| 6.82133 | 0.043636 | standard |
| 6.83006 | 0.0430602 | standard |
| 7.06751 | 0.333331 | standard |
| 7.58566 | 0.084607 | standard |
| 7.60322 | 0.082735 | standard |
| 9.59399 | 0.0846373 | standard |
| 9.60281 | 0.0846373 | standard |
| 3.82085 | 1.0 | standard |
| 6.80447 | 0.0421232 | standard |
| 6.8128 | 0.042721 | standard |
| 6.82104 | 0.043608 | standard |
| 6.82937 | 0.0430242 | standard |
| 7.06751 | 0.333331 | standard |
| 7.58616 | 0.08456 | standard |
| 7.60272 | 0.082787 | standard |
| 9.59419 | 0.0846463 | standard |
| 9.60252 | 0.0846463 | standard |
| 3.82085 | 1.0 | standard |
| 6.80507 | 0.0421412 | standard |
| 6.813 | 0.042737 | standard |
| 6.82084 | 0.043579 | standard |
| 6.82877 | 0.0429962 | standard |
| 7.06751 | 0.333332 | standard |
| 7.58656 | 0.084514 | standard |
| 7.60233 | 0.082829 | standard |
| 9.59439 | 0.0846393 | standard |
| 9.60232 | 0.0846393 | standard |
| 3.82085 | 1.0 | standard |
| 6.80616 | 0.0425582 | standard |
| 6.8134 | 0.043149 | standard |
| 6.82054 | 0.043149 | standard |
| 6.82778 | 0.0425582 | standard |
| 7.06751 | 0.333341 | standard |
| 7.58725 | 0.083668 | standard |
| 7.60163 | 0.083667 | standard |
| 9.59478 | 0.0846643 | standard |
| 9.60192 | 0.0846643 | standard |
| 3.82085 | 1.0 | standard |
| 6.80785 | 0.0425512 | standard |
| 6.81399 | 0.043143 | standard |
| 6.82004 | 0.043161 | standard |
| 6.82609 | 0.0425752 | standard |
| 7.06751 | 0.333339 | standard |
| 7.58834 | 0.083671 | standard |
| 7.60044 | 0.083671 | standard |
| 9.59528 | 0.0846183 | standard |
| 9.60143 | 0.0846183 | standard |