Phthalaldehydic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01603 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11) | |
| Note 1 | 12,14?13,15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phthalaldehydic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 15 | 14 | 16 | |
|---|---|---|---|---|---|
| 12 | 7.578 | 7.031 | 1.412 | 7.821 | 0 |
| 13 | 0 | 7.704 | 7.809 | 0 | 0 |
| 15 | 0 | 0 | 7.56 | 0 | 0 |
| 14 | 0 | 0 | 0 | 7.872 | 0 |
| 16 | 0 | 0 | 0 | 0 | 10.159 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.262008 | 1.125e-06 | standard |
| 7.5534 | 0.346163 | standard |
| 7.56148 | 0.239316 | standard |
| 7.56879 | 0.477203 | standard |
| 7.57585 | 0.389873 | standard |
| 7.59077 | 0.229914 | standard |
| 7.69012 | 0.320053 | standard |
| 7.70489 | 0.458156 | standard |
| 7.71965 | 0.210867 | standard |
| 7.86423 | 0.529559 | standard |
| 7.8797 | 0.478843 | standard |
| 10.1592 | 1.0 | standard |
| -0.998665 | 0.000129125 | standard |
| 7.31434 | 0.0324601 | standard |
| 7.50572 | 0.181424 | standard |
| 7.64338 | 1.0 | standard |
| 7.73459 | 0.309306 | standard |
| 7.79218 | 0.411945 | standard |
| 7.90604 | 0.156016 | standard |
| 7.99744 | 0.0780751 | standard |
| 10.1592 | 0.650394 | standard |
| -0.990433 | 7.4125e-05 | standard |
| 7.41209 | 0.06238 | standard |
| 7.45366 | 0.10634 | standard |
| 7.50251 | 0.201837 | standard |
| 7.55159 | 0.31923 | standard |
| 7.58899 | 0.623922 | standard |
| 7.63478 | 1.0 | standard |
| 7.71912 | 0.240224 | standard |
| 7.75351 | 0.185749 | standard |
| 7.81566 | 0.438252 | standard |
| 7.89075 | 0.159942 | standard |
| 7.94721 | 0.169681 | standard |
| 10.1592 | 0.845681 | standard |
| -0.999756 | 5.0125e-05 | standard |
| 7.4597 | 0.097882 | standard |
| 7.48563 | 0.171664 | standard |
| 7.51711 | 0.237511 | standard |
| 7.58571 | 0.679847 | standard |
| 7.63444 | 0.815797 | standard |
| 7.71617 | 0.210411 | standard |
| 7.73484 | 0.234531 | standard |
| 7.82843 | 0.523263 | standard |
| 7.88327 | 0.15315 | standard |
| 7.92555 | 0.25556 | standard |
| 10.1592 | 1.0 | standard |
| -0.987556 | 3.9125e-05 | standard |
| 7.4958 | 0.19508 | standard |
| 7.52123 | 0.240343 | standard |
| 7.58464 | 0.669044 | standard |
| 7.62881 | 0.632216 | standard |
| 7.65257 | 0.708877 | standard |
| 7.71412 | 0.204401 | standard |
| 7.72979 | 0.236392 | standard |
| 7.83361 | 0.502979 | standard |
| 7.87402 | 0.137936 | standard |
| 7.88598 | 0.135738 | standard |
| 7.919 | 0.276478 | standard |
| 10.1592 | 1.0 | standard |
| -0.995293 | 3.2125e-05 | standard |
| 7.50381 | 0.217811 | standard |
| 7.52469 | 0.245876 | standard |
| 7.58356 | 0.667738 | standard |
| 7.62548 | 0.538972 | standard |
| 7.6525 | 0.667943 | standard |
| 7.72532 | 0.246778 | standard |
| 7.79191 | 0.12848 | standard |
| 7.83738 | 0.503045 | standard |
| 7.88761 | 0.126968 | standard |
| 7.91388 | 0.29422 | standard |
| 10.1592 | 1.0 | standard |
| -0.957701 | 8.125e-06 | standard |
| 7.54068 | 0.395737 | standard |
| 7.57511 | 0.787523 | standard |
| 7.60729 | 0.315253 | standard |
| 7.67275 | 0.422388 | standard |
| 7.70982 | 0.333293 | standard |
| 7.74538 | 0.153945 | standard |
| 7.85357 | 0.48408 | standard |
| 7.89227 | 0.372866 | standard |
| 10.1592 | 1.0 | standard |
| -0.994599 | 4.125e-06 | standard |
| 7.54878 | 0.472867 | standard |
| 7.5739 | 0.852912 | standard |
| 7.59861 | 0.264657 | standard |
| 7.68184 | 0.364662 | standard |
| 7.70636 | 0.433556 | standard |
| 7.73079 | 0.184032 | standard |
| 7.85974 | 0.500874 | standard |
| 7.88493 | 0.429331 | standard |
| 10.1592 | 1.0 | standard |
| -0.779959 | 2.125e-06 | standard |
| 7.55171 | 0.363338 | standard |
| 7.55611 | 0.254436 | standard |
| 7.57097 | 0.559777 | standard |
| 7.57455 | 0.502762 | standard |
| 7.59374 | 0.241227 | standard |
| 7.68689 | 0.336548 | standard |
| 7.70536 | 0.461971 | standard |
| 7.72376 | 0.200383 | standard |
| 7.86251 | 0.526922 | standard |
| 7.88164 | 0.467581 | standard |
| 10.1592 | 1.0 | standard |
| -0.262504 | 1.125e-06 | standard |
| 7.5534 | 0.346122 | standard |
| 7.56148 | 0.239253 | standard |
| 7.56879 | 0.477101 | standard |
| 7.57585 | 0.389785 | standard |
| 7.59077 | 0.229868 | standard |
| 7.69012 | 0.320059 | standard |
| 7.70486 | 0.45532 | standard |
| 7.71965 | 0.210849 | standard |
| 7.86423 | 0.529574 | standard |
| 7.87967 | 0.479521 | standard |
| 10.1592 | 1.0 | standard |
| -0.549847 | 1.125e-06 | standard |
| 7.55459 | 0.34471 | standard |
| 7.56597 | 0.500833 | standard |
| 7.56716 | 0.503212 | standard |
| 7.57651 | 0.36276 | standard |
| 7.58866 | 0.221342 | standard |
| 7.6923 | 0.309316 | standard |
| 7.70466 | 0.450744 | standard |
| 7.71698 | 0.218341 | standard |
| 7.86547 | 0.52726 | standard |
| 7.87838 | 0.48536 | standard |
| 10.1592 | 1.0 | standard |
| -0.796424 | 1.125e-06 | standard |
| 7.55544 | 0.344084 | standard |
| 7.56642 | 0.558076 | standard |
| 7.57695 | 0.352845 | standard |
| 7.58714 | 0.213751 | standard |
| 7.69388 | 0.301851 | standard |
| 7.70449 | 0.451232 | standard |
| 7.71509 | 0.223768 | standard |
| 7.86629 | 0.525352 | standard |
| 7.87742 | 0.48851 | standard |
| 10.1592 | 1.0 | standard |
| -0.905827 | 1.125e-06 | standard |
| 7.55581 | 0.3423 | standard |
| 7.56633 | 0.543846 | standard |
| 7.57692 | 0.346561 | standard |
| 7.58656 | 0.213316 | standard |
| 7.69458 | 0.298977 | standard |
| 7.70444 | 0.455232 | standard |
| 7.7143 | 0.226087 | standard |
| 7.86666 | 0.524805 | standard |
| 7.87705 | 0.489938 | standard |
| 10.1592 | 1.0 | standard |
| 7.55611 | 0.343929 | standard |
| 7.56596 | 0.463435 | standard |
| 7.57708 | 0.351908 | standard |
| 7.58605 | 0.210449 | standard |
| 7.69517 | 0.296486 | standard |
| 7.70439 | 0.449286 | standard |
| 7.71361 | 0.228145 | standard |
| 7.86698 | 0.523297 | standard |
| 7.8767 | 0.491055 | standard |
| 10.1592 | 1.0 | standard |
| 7.55561 | 0.320788 | standard |
| 7.55657 | 0.343812 | standard |
| 7.56528 | 0.408706 | standard |
| 7.56843 | 0.220956 | standard |
| 7.57727 | 0.349029 | standard |
| 7.58514 | 0.206877 | standard |
| 7.69606 | 0.292136 | standard |
| 7.70431 | 0.443656 | standard |
| 7.71252 | 0.231478 | standard |
| 7.86748 | 0.521411 | standard |
| 7.87618 | 0.493396 | standard |
| 10.1592 | 1.0 | standard |
| 7.55574 | 0.318462 | standard |
| 7.55678 | 0.341248 | standard |
| 7.56497 | 0.399842 | standard |
| 7.56901 | 0.203251 | standard |
| 7.57727 | 0.350874 | standard |
| 7.58474 | 0.206112 | standard |
| 7.69646 | 0.290331 | standard |
| 7.70429 | 0.444735 | standard |
| 7.71212 | 0.232755 | standard |
| 7.86775 | 0.521649 | standard |
| 7.87591 | 0.493545 | standard |
| 10.1592 | 1.0 | standard |
| 7.55692 | 0.347533 | standard |
| 7.56478 | 0.3916 | standard |
| 7.56954 | 0.195231 | standard |
| 7.57722 | 0.35025 | standard |
| 7.58432 | 0.201794 | standard |
| 7.58536 | 0.186168 | standard |
| 7.69686 | 0.28877 | standard |
| 7.70429 | 0.439167 | standard |
| 7.71172 | 0.234069 | standard |
| 7.86795 | 0.521039 | standard |
| 7.87568 | 0.495089 | standard |
| 10.1592 | 1.0 | standard |
| 7.55649 | 0.325834 | standard |
| 7.55728 | 0.345111 | standard |
| 7.56358 | 0.361506 | standard |
| 7.56438 | 0.385453 | standard |
| 7.57024 | 0.185673 | standard |
| 7.57108 | 0.175732 | standard |
| 7.57738 | 0.349527 | standard |
| 7.58383 | 0.202356 | standard |
| 7.58463 | 0.189427 | standard |
| 7.69755 | 0.286249 | standard |
| 7.70424 | 0.444015 | standard |
| 7.71093 | 0.23652 | standard |
| 7.86825 | 0.519685 | standard |
| 7.87539 | 0.496049 | standard |
| 10.1592 | 1.0 | standard |
| 7.55704 | 0.328858 | standard |
| 7.55775 | 0.345956 | standard |
| 7.56309 | 0.358165 | standard |
| 7.5638 | 0.376952 | standard |
| 7.57143 | 0.179892 | standard |
| 7.57216 | 0.173191 | standard |
| 7.57748 | 0.34935 | standard |
| 7.58282 | 0.199451 | standard |
| 7.58351 | 0.187888 | standard |
| 7.69849 | 0.280809 | standard |
| 7.70419 | 0.442793 | standard |
| 7.70994 | 0.239729 | standard |
| 7.86877 | 0.516377 | standard |
| 7.87479 | 0.497943 | standard |
| 10.1592 | 1.0 | standard |