6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04778 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H10N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13) | |
| Note 1 | 19.20?21,22 | |
| Note 2 | higher field | |
| Note 3 | contaminant @2.6ppm |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Phenyl-2,3,4,5-tetrahydropyridazin-3-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|---|
| 14 | 7.526 | 7.218 | 7.218 | 1.509 | 1.509 | 0 | 0 | 0 | 0 |
| 15 | 0 | 7.51 | 1.5 | 7.855 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 7.51 | 0 | 7.855 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 7.752 | 1.5 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.752 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 3.102 | -14.0 | 9.488 | 9.488 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 3.102 | 9.488 | 9.488 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.657 | -14.0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.657 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.64103 | 0.453564 | standard |
| 2.65682 | 0.953005 | standard |
| 2.67261 | 0.517904 | standard |
| 3.08648 | 0.513061 | standard |
| 3.10232 | 0.952972 | standard |
| 3.11811 | 0.45356 | standard |
| 7.49386 | 0.110645 | standard |
| 7.49925 | 0.170954 | standard |
| 7.50806 | 0.561428 | standard |
| 7.51948 | 1.00008 | standard |
| 7.52894 | 0.241104 | standard |
| 7.53812 | 0.0612654 | standard |
| 7.54105 | 0.0511967 | standard |
| 7.74429 | 0.537307 | standard |
| 7.74775 | 0.516727 | standard |
| 7.75702 | 0.543738 | standard |
| 2.31783 | 0.0500873 | standard |
| 2.44955 | 0.113743 | standard |
| 2.65461 | 0.433286 | standard |
| 2.8214 | 0.502528 | standard |
| 2.93774 | 0.502532 | standard |
| 3.10453 | 0.433299 | standard |
| 3.30959 | 0.113769 | standard |
| 3.44131 | 0.0501201 | standard |
| 7.40703 | 0.214028 | standard |
| 7.50865 | 0.469656 | standard |
| 7.57285 | 1.0 | standard |
| 7.61977 | 0.762644 | standard |
| 7.66268 | 0.643574 | standard |
| 7.91581 | 0.0913501 | standard |
| 2.44905 | 0.0969646 | standard |
| 2.50912 | 0.132113 | standard |
| 2.57313 | 0.148869 | standard |
| 2.65505 | 0.493514 | standard |
| 2.76873 | 0.442306 | standard |
| 2.78916 | 0.491935 | standard |
| 2.96998 | 0.491938 | standard |
| 2.9904 | 0.44231 | standard |
| 3.10409 | 0.493522 | standard |
| 3.18601 | 0.148879 | standard |
| 3.25002 | 0.132125 | standard |
| 3.31007 | 0.0969793 | standard |
| 7.45159 | 0.384954 | standard |
| 7.51326 | 0.647565 | standard |
| 7.55665 | 1.0 | standard |
| 7.69145 | 0.543121 | standard |
| 7.7579 | 0.352977 | standard |
| 7.8111 | 0.22882 | standard |
| 7.8505 | 0.164904 | standard |
| 2.50958 | 0.134015 | standard |
| 2.54342 | 0.159886 | standard |
| 2.61349 | 0.221725 | standard |
| 2.65562 | 0.523834 | standard |
| 2.74887 | 0.434579 | standard |
| 2.76349 | 0.465028 | standard |
| 2.99565 | 0.465033 | standard |
| 3.01027 | 0.434586 | standard |
| 3.10353 | 0.524563 | standard |
| 3.14566 | 0.22157 | standard |
| 3.21572 | 0.159887 | standard |
| 3.24956 | 0.13402 | standard |
| 7.471 | 0.480022 | standard |
| 7.5161 | 0.725866 | standard |
| 7.54791 | 1.00001 | standard |
| 7.70394 | 0.527702 | standard |
| 7.75325 | 0.415651 | standard |
| 7.79503 | 0.274307 | standard |
| 7.82119 | 0.210182 | standard |
| 2.5287 | 0.150376 | standard |
| 2.55519 | 0.172722 | standard |
| 2.6247 | 0.260843 | standard |
| 2.65569 | 0.54026 | standard |
| 2.74152 | 0.434221 | standard |
| 2.75346 | 0.457338 | standard |
| 3.00568 | 0.45734 | standard |
| 3.01762 | 0.434223 | standard |
| 3.10345 | 0.540264 | standard |
| 3.13444 | 0.260847 | standard |
| 3.20395 | 0.172727 | standard |
| 3.23044 | 0.150382 | standard |
| 7.47695 | 0.513418 | standard |
| 7.51695 | 0.751199 | standard |
| 7.54482 | 1.0 | standard |
| 7.70841 | 0.522029 | standard |
| 7.75203 | 0.437026 | standard |
| 7.78969 | 0.292556 | standard |
| 7.8121 | 0.229602 | standard |
| 2.54368 | 0.165771 | standard |
| 2.56468 | 0.185193 | standard |
| 2.65572 | 0.556653 | standard |
| 2.73536 | 0.436884 | standard |
| 2.74473 | 0.453815 | standard |
| 3.01428 | 0.452634 | standard |
| 3.02385 | 0.435454 | standard |
| 3.10342 | 0.556647 | standard |
| 3.19446 | 0.185196 | standard |
| 3.21546 | 0.165775 | standard |
| 7.4816 | 0.539799 | standard |
| 7.51761 | 0.773808 | standard |
| 7.54227 | 1.00001 | standard |
| 7.71215 | 0.516247 | standard |
| 7.75131 | 0.453917 | standard |
| 7.78541 | 0.309093 | standard |
| 7.80518 | 0.245599 | standard |
| 2.60803 | 0.313349 | standard |
| 2.65524 | 0.770377 | standard |
| 2.70178 | 0.508844 | standard |
| 3.05736 | 0.508857 | standard |
| 3.10386 | 0.773216 | standard |
| 3.15101 | 0.313388 | standard |
| 7.45836 | 0.0481662 | standard |
| 7.5011 | 0.655032 | standard |
| 7.51991 | 0.958075 | standard |
| 7.52959 | 1.00002 | standard |
| 7.73054 | 0.52479 | standard |
| 7.74949 | 0.540415 | standard |
| 7.76758 | 0.423567 | standard |
| 7.77638 | 0.340293 | standard |
| 2.62451 | 0.37358 | standard |
| 2.65604 | 0.84486 | standard |
| 2.68749 | 0.500806 | standard |
| 3.0716 | 0.504864 | standard |
| 3.10309 | 0.849075 | standard |
| 3.13464 | 0.37356 | standard |
| 7.47487 | 0.059859 | standard |
| 7.50414 | 0.582135 | standard |
| 7.5075 | 0.576332 | standard |
| 7.51994 | 1.00004 | standard |
| 7.52483 | 0.916436 | standard |
| 7.73724 | 0.507343 | standard |
| 7.74839 | 0.470652 | standard |
| 7.76218 | 0.453294 | standard |
| 7.76767 | 0.364426 | standard |
| 2.63281 | 0.429392 | standard |
| 2.65649 | 0.9423 | standard |
| 2.6802 | 0.531842 | standard |
| 3.07894 | 0.531842 | standard |
| 3.10265 | 0.9423 | standard |
| 3.12633 | 0.429393 | standard |
| 7.4842 | 0.0822611 | standard |
| 7.4962 | 0.193631 | standard |
| 7.5062 | 0.590616 | standard |
| 7.51965 | 1.00007 | standard |
| 7.52218 | 0.987048 | standard |
| 7.5442 | 0.05028 | standard |
| 7.74069 | 0.547848 | standard |
| 7.74764 | 0.493793 | standard |
| 7.75965 | 0.509124 | standard |
| 7.76337 | 0.418311 | standard |
| 2.63776 | 0.443522 | standard |
| 2.6567 | 0.939859 | standard |
| 2.67564 | 0.515522 | standard |
| 3.0835 | 0.515522 | standard |
| 3.10244 | 0.939859 | standard |
| 3.12138 | 0.443522 | standard |
| 7.49 | 0.0952564 | standard |
| 7.49934 | 0.173086 | standard |
| 7.50728 | 0.565658 | standard |
| 7.51994 | 1.00007 | standard |
| 7.52924 | 0.254893 | standard |
| 7.54091 | 0.0527433 | standard |
| 7.54411 | 0.045032 | standard |
| 7.74284 | 0.537131 | standard |
| 7.74756 | 0.497667 | standard |
| 7.75804 | 0.518995 | standard |
| 7.76082 | 0.433535 | standard |
| 2.64103 | 0.453447 | standard |
| 2.65682 | 0.952567 | standard |
| 2.67261 | 0.517771 | standard |
| 3.08648 | 0.51293 | standard |
| 3.10232 | 0.952533 | standard |
| 3.11811 | 0.453442 | standard |
| 7.49386 | 0.110592 | standard |
| 7.49925 | 0.170714 | standard |
| 7.50806 | 0.561579 | standard |
| 7.51949 | 1.00007 | standard |
| 7.52894 | 0.240709 | standard |
| 7.53812 | 0.0612701 | standard |
| 7.54105 | 0.0512423 | standard |
| 7.74429 | 0.537723 | standard |
| 7.74775 | 0.517047 | standard |
| 7.75702 | 0.543385 | standard |
| 2.64337 | 0.480422 | standard |
| 2.6569 | 0.999963 | standard |
| 2.67048 | 0.533987 | standard |
| 3.08866 | 0.533992 | standard |
| 3.10224 | 1.0 | standard |
| 3.11573 | 0.485488 | standard |
| 7.49664 | 0.132179 | standard |
| 7.50047 | 0.18247 | standard |
| 7.50848 | 0.595202 | standard |
| 7.51886 | 0.902476 | standard |
| 7.52854 | 0.260552 | standard |
| 7.53594 | 0.0685906 | standard |
| 7.53868 | 0.0603134 | standard |
| 7.74541 | 0.563665 | standard |
| 7.74804 | 0.546532 | standard |
| 7.75629 | 0.590498 | standard |
| 2.64431 | 0.489489 | standard |
| 2.65692 | 1.00034 | standard |
| 2.66959 | 0.526136 | standard |
| 3.08955 | 0.526136 | standard |
| 3.10222 | 1.00034 | standard |
| 3.11483 | 0.489489 | standard |
| 7.49782 | 0.140073 | standard |
| 7.50101 | 0.186064 | standard |
| 7.50867 | 0.59243 | standard |
| 7.51804 | 0.852791 | standard |
| 7.52834 | 0.265349 | standard |
| 7.53513 | 0.0685023 | standard |
| 7.53782 | 0.0630514 | standard |
| 7.74584 | 0.565152 | standard |
| 7.74815 | 0.553783 | standard |
| 7.756 | 0.60215 | standard |
| 2.6451 | 0.487874 | standard |
| 2.65695 | 1.00138 | standard |
| 2.66884 | 0.523449 | standard |
| 3.0903 | 0.523454 | standard |
| 3.10219 | 1.00142 | standard |
| 3.11399 | 0.493125 | standard |
| 7.50145 | 0.191723 | standard |
| 7.50883 | 0.604867 | standard |
| 7.51771 | 0.829125 | standard |
| 7.52815 | 0.272309 | standard |
| 7.53439 | 0.0688361 | standard |
| 7.53694 | 0.0663695 | standard |
| 7.74625 | 0.565088 | standard |
| 7.74826 | 0.559715 | standard |
| 7.75575 | 0.612089 | standard |
| 2.64644 | 0.489079 | standard |
| 2.657 | 1.0 | standard |
| 2.66751 | 0.521354 | standard |
| 3.09159 | 0.516263 | standard |
| 3.10214 | 0.999997 | standard |
| 3.11265 | 0.493901 | standard |
| 7.50228 | 0.199593 | standard |
| 7.50902 | 0.62073 | standard |
| 7.51719 | 0.696428 | standard |
| 7.52043 | 0.464816 | standard |
| 7.52783 | 0.282808 | standard |
| 7.53219 | 0.0711716 | standard |
| 7.53364 | 0.0678926 | standard |
| 7.5357 | 0.0711649 | standard |
| 7.74697 | 0.559455 | standard |
| 7.74842 | 0.560524 | standard |
| 7.75538 | 0.620265 | standard |
| 2.64703 | 0.48892 | standard |
| 2.657 | 1.0 | standard |
| 2.66701 | 0.520194 | standard |
| 3.09213 | 0.520194 | standard |
| 3.10214 | 1.0 | standard |
| 3.11211 | 0.48892 | standard |
| 7.50264 | 0.202368 | standard |
| 7.50909 | 0.623784 | standard |
| 7.51683 | 0.653846 | standard |
| 7.52065 | 0.417039 | standard |
| 7.52768 | 0.287884 | standard |
| 7.53164 | 0.0730176 | standard |
| 7.53336 | 0.0687242 | standard |
| 7.53511 | 0.0742292 | standard |
| 7.74724 | 0.562678 | standard |
| 7.74857 | 0.5627 | standard |
| 7.75518 | 0.618414 | standard |
| 2.64753 | 0.49063 | standard |
| 2.657 | 0.999947 | standard |
| 2.66651 | 0.519064 | standard |
| 3.09263 | 0.519071 | standard |
| 3.10214 | 1.0 | standard |
| 3.11156 | 0.496588 | standard |
| 7.50303 | 0.208086 | standard |
| 7.5092 | 0.630618 | standard |
| 7.51656 | 0.636239 | standard |
| 7.51894 | 0.354884 | standard |
| 7.52085 | 0.390278 | standard |
| 7.52444 | 0.159268 | standard |
| 7.52756 | 0.291688 | standard |
| 7.53108 | 0.0764024 | standard |
| 7.53302 | 0.0695577 | standard |
| 7.53462 | 0.0771963 | standard |
| 7.74767 | 0.578313 | standard |
| 7.74852 | 0.576829 | standard |
| 7.75508 | 0.628763 | standard |
| 2.64976 | 0.500947 | standard |
| 2.65705 | 1.00381 | standard |
| 2.66438 | 0.51074 | standard |
| 3.09476 | 0.51075 | standard |
| 3.10209 | 1.00388 | standard |
| 3.10933 | 0.507102 | standard |
| 7.50436 | 0.247618 | standard |
| 7.50953 | 0.680695 | standard |
| 7.51532 | 0.569797 | standard |
| 7.52175 | 0.314244 | standard |
| 7.52504 | 0.141946 | standard |
| 7.52709 | 0.305419 | standard |
| 7.53245 | 0.0915449 | standard |
| 7.74909 | 0.585804 | standard |
| 7.75433 | 0.638458 | standard |