Coumarin
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01443 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | |
| Note 1 | qm |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Coumarine | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.03%V |
Spin System Matrix
| 13 | 12 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|
| 13 | 7.539 | 7.093 | 0.003 | 8.459 | 0 | 0.006 |
| 12 | 0 | 7.289 | 7.675 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.495 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.34 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.72 | 9.538 |
| 17 | 0 | 0 | 0 | 0 | 0 | 6.433 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.500056 | 1.125e-06 | standard |
| 6.42063 | 0.903101 | standard |
| 6.44442 | 0.903104 | standard |
| 7.26943 | 0.402838 | standard |
| 7.28785 | 0.838338 | standard |
| 7.3062 | 0.554887 | standard |
| 7.32902 | 0.822528 | standard |
| 7.35014 | 1.00026 | standard |
| 7.48604 | 0.992448 | standard |
| 7.50518 | 0.852087 | standard |
| 7.52044 | 0.575243 | standard |
| 7.5388 | 0.662055 | standard |
| 7.55921 | 0.396808 | standard |
| 7.70816 | 0.903967 | standard |
| 7.73196 | 0.903785 | standard |
| -0.998368 | 3.2125e-05 | standard |
| 6.3025 | 0.230511 | standard |
| 6.54087 | 0.330243 | standard |
| 7.10843 | 0.0467401 | standard |
| 7.22398 | 0.154818 | standard |
| 7.39953 | 1.0 | standard |
| 7.43371 | 0.978219 | standard |
| 7.61056 | 0.472832 | standard |
| 7.84977 | 0.242932 | standard |
| -0.96395 | 2.0125e-05 | standard |
| 6.34829 | 0.357398 | standard |
| 6.50722 | 0.453235 | standard |
| 7.14285 | 0.0814372 | standard |
| 7.25963 | 0.29519 | standard |
| 7.30102 | 0.269769 | standard |
| 7.38191 | 0.931259 | standard |
| 7.45318 | 1.0 | standard |
| 7.52588 | 0.291902 | standard |
| 7.56829 | 0.302112 | standard |
| 7.64478 | 0.51915 | standard |
| 7.8042 | 0.366127 | standard |
| -0.999756 | 1.4125e-05 | standard |
| 6.3703 | 0.43321 | standard |
| 6.48948 | 0.515829 | standard |
| 7.18269 | 0.119486 | standard |
| 7.2776 | 0.424483 | standard |
| 7.37505 | 0.829148 | standard |
| 7.46292 | 1.00001 | standard |
| 7.54984 | 0.396866 | standard |
| 7.66235 | 0.593501 | standard |
| 7.78232 | 0.439615 | standard |
| -0.985672 | 1.2125e-05 | standard |
| 6.3775 | 0.481355 | standard |
| 6.48344 | 0.560615 | standard |
| 7.19549 | 0.141772 | standard |
| 7.28387 | 0.484947 | standard |
| 7.35559 | 0.650209 | standard |
| 7.37326 | 0.832905 | standard |
| 7.46563 | 1.0 | standard |
| 7.54292 | 0.456856 | standard |
| 7.66905 | 0.58991 | standard |
| 7.77508 | 0.48714 | standard |
| -0.923383 | 1.0125e-05 | standard |
| 6.3832 | 0.536155 | standard |
| 6.47853 | 0.615231 | standard |
| 7.20565 | 0.1671 | standard |
| 7.28935 | 0.535483 | standard |
| 7.34868 | 0.634632 | standard |
| 7.37147 | 0.864459 | standard |
| 7.46687 | 1.0 | standard |
| 7.53621 | 0.530223 | standard |
| 7.62804 | 0.193743 | standard |
| 7.67401 | 0.63378 | standard |
| 7.76933 | 0.541528 | standard |
| -0.97 | 4.125e-06 | standard |
| 6.40833 | 0.769093 | standard |
| 6.45602 | 0.82584 | standard |
| 7.24913 | 0.308245 | standard |
| 7.28564 | 0.731229 | standard |
| 7.31889 | 1.00001 | standard |
| 7.35891 | 0.981527 | standard |
| 7.47788 | 0.980979 | standard |
| 7.50449 | 0.72164 | standard |
| 7.5156 | 0.797795 | standard |
| 7.53997 | 0.595911 | standard |
| 7.58088 | 0.301864 | standard |
| 7.69656 | 0.8294 | standard |
| 7.74425 | 0.771289 | standard |
| -0.874782 | 2.125e-06 | standard |
| 6.41656 | 0.852426 | standard |
| 6.44829 | 0.894221 | standard |
| 7.26279 | 0.370895 | standard |
| 7.28732 | 0.80681 | standard |
| 7.31179 | 0.610667 | standard |
| 7.32504 | 0.803064 | standard |
| 7.35316 | 1.00001 | standard |
| 7.48322 | 0.992064 | standard |
| 7.50905 | 0.936557 | standard |
| 7.51386 | 0.791516 | standard |
| 7.539 | 0.639853 | standard |
| 7.56629 | 0.364044 | standard |
| 7.7043 | 0.895776 | standard |
| 7.73602 | 0.853562 | standard |
| -0.499659 | 1.125e-06 | standard |
| 6.42063 | 0.903073 | standard |
| 6.44442 | 0.903076 | standard |
| 7.26943 | 0.402818 | standard |
| 7.28785 | 0.838352 | standard |
| 7.3062 | 0.554911 | standard |
| 7.32902 | 0.822482 | standard |
| 7.35014 | 1.00026 | standard |
| 7.48604 | 0.992447 | standard |
| 7.50518 | 0.852055 | standard |
| 7.52044 | 0.575277 | standard |
| 7.5388 | 0.662129 | standard |
| 7.55921 | 0.396786 | standard |
| 7.70816 | 0.90394 | standard |
| 7.73196 | 0.903757 | standard |
| -0.78105 | 1.125e-06 | standard |
| 6.423 | 0.91702 | standard |
| 6.44209 | 0.916546 | standard |
| 7.27339 | 0.421011 | standard |
| 7.28812 | 0.860617 | standard |
| 7.30282 | 0.543955 | standard |
| 7.33131 | 0.851861 | standard |
| 7.34821 | 1.0 | standard |
| 7.48777 | 0.994255 | standard |
| 7.50314 | 0.868582 | standard |
| 7.52403 | 0.552986 | standard |
| 7.53873 | 0.670575 | standard |
| 7.54009 | 0.659996 | standard |
| 7.55505 | 0.415424 | standard |
| 7.71044 | 0.917512 | standard |
| 7.72958 | 0.917417 | standard |
| 6.42459 | 0.929777 | standard |
| 6.44056 | 0.929778 | standard |
| 7.27602 | 0.435495 | standard |
| 7.28826 | 0.872398 | standard |
| 7.30054 | 0.5373 | standard |
| 7.33284 | 0.873969 | standard |
| 7.34692 | 1.0 | standard |
| 7.48896 | 0.995523 | standard |
| 7.50175 | 0.887109 | standard |
| 7.52646 | 0.543169 | standard |
| 7.53873 | 0.679303 | standard |
| 7.53985 | 0.670664 | standard |
| 7.55233 | 0.430197 | standard |
| 7.71203 | 0.930301 | standard |
| 7.72789 | 0.930246 | standard |
| 6.42578 | 0.939077 | standard |
| 6.43937 | 0.939077 | standard |
| 7.2778 | 0.445666 | standard |
| 7.28836 | 0.875267 | standard |
| 7.29891 | 0.533559 | standard |
| 7.33393 | 0.890387 | standard |
| 7.34593 | 1.0 | standard |
| 7.48985 | 0.996341 | standard |
| 7.50081 | 0.900721 | standard |
| 7.52814 | 0.537326 | standard |
| 7.53868 | 0.684136 | standard |
| 7.53969 | 0.676249 | standard |
| 7.55034 | 0.440952 | standard |
| 7.71312 | 0.939186 | standard |
| 7.7268 | 0.939151 | standard |
| 6.42628 | 0.944981 | standard |
| 6.43897 | 0.944982 | standard |
| 7.27859 | 0.451165 | standard |
| 7.28841 | 0.887163 | standard |
| 7.29821 | 0.533489 | standard |
| 7.33433 | 0.899049 | standard |
| 7.34558 | 1.00101 | standard |
| 7.4902 | 0.997766 | standard |
| 7.50046 | 0.909708 | standard |
| 7.52884 | 0.53639 | standard |
| 7.53877 | 0.694446 | standard |
| 7.53954 | 0.688247 | standard |
| 7.54955 | 0.446544 | standard |
| 7.71362 | 0.945224 | standard |
| 7.72631 | 0.945196 | standard |
| 6.42667 | 0.946107 | standard |
| 6.43857 | 0.946107 | standard |
| 7.27919 | 0.453841 | standard |
| 7.28841 | 0.879887 | standard |
| 7.29762 | 0.530955 | standard |
| 7.33473 | 0.903083 | standard |
| 7.34523 | 1.0 | standard |
| 7.4905 | 0.995864 | standard |
| 7.50006 | 0.913259 | standard |
| 7.52951 | 0.533148 | standard |
| 7.53877 | 0.697282 | standard |
| 7.53945 | 0.691355 | standard |
| 7.54886 | 0.449499 | standard |
| 7.71401 | 0.94632 | standard |
| 7.72591 | 0.946296 | standard |
| 6.42727 | 0.951753 | standard |
| 6.43788 | 0.951754 | standard |
| 7.28028 | 0.460433 | standard |
| 7.28846 | 0.887454 | standard |
| 7.29663 | 0.529179 | standard |
| 7.33532 | 0.913147 | standard |
| 7.34474 | 1.0 | standard |
| 7.49104 | 0.997939 | standard |
| 7.49957 | 0.922639 | standard |
| 7.53052 | 0.531104 | standard |
| 7.53867 | 0.684104 | standard |
| 7.53957 | 0.677097 | standard |
| 7.54777 | 0.456125 | standard |
| 7.71471 | 0.952145 | standard |
| 7.72522 | 0.952129 | standard |
| 6.42757 | 0.954162 | standard |
| 6.43758 | 0.954162 | standard |
| 7.28067 | 0.4627 | standard |
| 7.28851 | 0.901747 | standard |
| 7.29623 | 0.528415 | standard |
| 7.33552 | 0.917461 | standard |
| 7.34444 | 1.0 | standard |
| 7.49124 | 0.998401 | standard |
| 7.49927 | 0.926818 | standard |
| 7.53092 | 0.529762 | standard |
| 7.53879 | 0.703519 | standard |
| 7.53935 | 0.699052 | standard |
| 7.54727 | 0.459029 | standard |
| 7.71491 | 0.95408 | standard |
| 7.72502 | 0.954066 | standard |
| 6.42786 | 0.956085 | standard |
| 6.43738 | 0.956085 | standard |
| 7.28107 | 0.465129 | standard |
| 7.28851 | 0.897602 | standard |
| 7.29583 | 0.527677 | standard |
| 7.33582 | 0.921394 | standard |
| 7.34424 | 1.0 | standard |
| 7.49144 | 0.998448 | standard |
| 7.49907 | 0.930237 | standard |
| 7.53132 | 0.52862 | standard |
| 7.53877 | 0.69482 | standard |
| 7.53946 | 0.689169 | standard |
| 7.54688 | 0.461541 | standard |
| 7.7152 | 0.956221 | standard |
| 7.72472 | 0.956209 | standard |
| 6.42826 | 0.959416 | standard |
| 6.43699 | 0.959416 | standard |
| 7.28176 | 0.469483 | standard |
| 7.28851 | 0.888005 | standard |
| 7.29524 | 0.525994 | standard |
| 7.33621 | 0.928219 | standard |
| 7.34385 | 1.0 | standard |
| 7.49174 | 0.998508 | standard |
| 7.49872 | 0.933795 | standard |
| 7.53201 | 0.527142 | standard |
| 7.53872 | 0.690625 | standard |
| 7.53943 | 0.685189 | standard |
| 7.54618 | 0.465658 | standard |
| 7.7156 | 0.959529 | standard |
| 7.72433 | 0.959519 | standard |
| 6.42895 | 0.965534 | standard |
| 6.43629 | 0.965534 | standard |
| 7.28285 | 0.476402 | standard |
| 7.28855 | 0.895781 | standard |
| 7.29425 | 0.524419 | standard |
| 7.33681 | 0.938786 | standard |
| 7.34335 | 1.0 | standard |
| 7.49223 | 0.99933 | standard |
| 7.49818 | 0.94613 | standard |
| 7.5331 | 0.525256 | standard |
| 7.53888 | 0.724653 | standard |
| 7.54499 | 0.473088 | standard |
| 7.71629 | 0.965614 | standard |
| 7.72363 | 0.965608 | standard |