2-Methyl-6-phenyl-2,3-dihydropyridazin-3-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02093 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H10N2O/c1-13-11(14)8-7-10(12-13)9-5-3-2-4-6-9/h2-8H,1H3 | |
| Note 1 | 23?24 | |
| Note 2 | higher field |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methyl-6-phenyl-2,3-dihydropyridazin-3-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.884 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 3.884 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 3.884 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.553 | 7.695 | 7.695 | 1.515 | 1.568 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.566 | 1.5 | 8.233 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.566 | 0 | 8.233 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 7.861 | 1.5 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.861 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.027 | 10.855 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.189 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.88373 | 1.0 | standard |
| 7.1797 | 0.168215 | standard |
| 7.19774 | 0.169311 | standard |
| 7.54017 | 0.0143687 | standard |
| 7.55126 | 0.0915903 | standard |
| 7.55662 | 0.304043 | standard |
| 7.55842 | 0.316938 | standard |
| 7.56344 | 0.147958 | standard |
| 7.56809 | 0.206068 | standard |
| 7.57535 | 0.0672731 | standard |
| 7.58363 | 0.0308001 | standard |
| 7.85341 | 0.15401 | standard |
| 7.85613 | 0.185409 | standard |
| 7.86474 | 0.15494 | standard |
| 7.86936 | 0.159036 | standard |
| 8.01792 | 0.169359 | standard |
| 8.03607 | 0.168249 | standard |
| 3.88373 | 1.0 | standard |
| 7.03178 | 0.120749 | standard |
| 7.30328 | 0.233545 | standard |
| 7.45142 | 0.150846 | standard |
| 7.54738 | 0.246719 | standard |
| 7.6237 | 0.439092 | standard |
| 7.6906 | 0.284288 | standard |
| 7.76977 | 0.269266 | standard |
| 7.82842 | 0.185856 | standard |
| 7.91158 | 0.33541 | standard |
| 8.02322 | 0.0693351 | standard |
| 8.18378 | 0.124366 | standard |
| 3.88373 | 1.0 | standard |
| 7.08877 | 0.13546 | standard |
| 7.26967 | 0.207491 | standard |
| 7.4961 | 0.192034 | standard |
| 7.55068 | 0.262875 | standard |
| 7.6053 | 0.359211 | standard |
| 7.79558 | 0.216898 | standard |
| 7.82922 | 0.172608 | standard |
| 7.8863 | 0.15233 | standard |
| 7.94585 | 0.275196 | standard |
| 8.12696 | 0.137733 | standard |
| 3.88373 | 1.0 | standard |
| 7.11554 | 0.143496 | standard |
| 7.25121 | 0.196555 | standard |
| 7.51525 | 0.217425 | standard |
| 7.55393 | 0.273009 | standard |
| 7.59574 | 0.332117 | standard |
| 7.80931 | 0.193392 | standard |
| 7.83457 | 0.168612 | standard |
| 7.87735 | 0.153202 | standard |
| 7.90843 | 0.109629 | standard |
| 7.93418 | 0.11833 | standard |
| 7.9641 | 0.224933 | standard |
| 8.10022 | 0.145036 | standard |
| 3.88373 | 1.0 | standard |
| 7.12426 | 0.146198 | standard |
| 7.24486 | 0.193081 | standard |
| 7.52117 | 0.226533 | standard |
| 7.55494 | 0.275402 | standard |
| 7.59227 | 0.323829 | standard |
| 7.69184 | 0.0191391 | standard |
| 7.71118 | 0.0177021 | standard |
| 7.81425 | 0.186432 | standard |
| 7.83663 | 0.167557 | standard |
| 7.87529 | 0.155855 | standard |
| 7.90208 | 0.107564 | standard |
| 7.92308 | 0.106892 | standard |
| 7.97068 | 0.209724 | standard |
| 8.09149 | 0.147499 | standard |
| 3.88373 | 1.0 | standard |
| 7.1311 | 0.148336 | standard |
| 7.2396 | 0.190453 | standard |
| 7.5258 | 0.234795 | standard |
| 7.55566 | 0.277074 | standard |
| 7.58945 | 0.316895 | standard |
| 7.67806 | 0.0174951 | standard |
| 7.81833 | 0.180716 | standard |
| 7.83836 | 0.16699 | standard |
| 7.87355 | 0.158574 | standard |
| 7.89751 | 0.107297 | standard |
| 7.91575 | 0.10623 | standard |
| 7.97609 | 0.198143 | standard |
| 8.08466 | 0.149449 | standard |
| 3.88373 | 1.0 | standard |
| 7.16085 | 0.158074 | standard |
| 7.2151 | 0.178936 | standard |
| 7.54472 | 0.285873 | standard |
| 7.55703 | 0.290517 | standard |
| 7.57584 | 0.278083 | standard |
| 7.62152 | 0.0165173 | standard |
| 7.83854 | 0.155581 | standard |
| 7.84806 | 0.170087 | standard |
| 7.86632 | 0.176042 | standard |
| 7.87828 | 0.109346 | standard |
| 7.88655 | 0.123958 | standard |
| 8.00066 | 0.179714 | standard |
| 8.05491 | 0.158439 | standard |
| 3.88373 | 1.0 | standard |
| 7.17037 | 0.162645 | standard |
| 7.20657 | 0.174262 | standard |
| 7.55059 | 0.293264 | standard |
| 7.55747 | 0.314189 | standard |
| 7.57058 | 0.251275 | standard |
| 7.58321 | 0.0913163 | standard |
| 7.60225 | 0.0190481 | standard |
| 7.84585 | 0.148797 | standard |
| 7.85187 | 0.175508 | standard |
| 7.86457 | 0.176667 | standard |
| 7.87123 | 0.110451 | standard |
| 7.87769 | 0.135691 | standard |
| 8.00919 | 0.174556 | standard |
| 8.04539 | 0.162824 | standard |
| 3.88373 | 1.0 | standard |
| 7.17503 | 0.165413 | standard |
| 7.20221 | 0.171794 | standard |
| 7.55356 | 0.290471 | standard |
| 7.55776 | 0.334699 | standard |
| 7.56757 | 0.22365 | standard |
| 7.56985 | 0.228832 | standard |
| 7.5933 | 0.022409 | standard |
| 7.84964 | 0.148032 | standard |
| 7.85396 | 0.17978 | standard |
| 7.86433 | 0.159229 | standard |
| 7.87342 | 0.144873 | standard |
| 8.01356 | 0.171948 | standard |
| 8.04073 | 0.165519 | standard |
| 3.88373 | 1.0 | standard |
| 7.17781 | 0.168088 | standard |
| 7.19953 | 0.169799 | standard |
| 7.53786 | 0.013765 | standard |
| 7.55548 | 0.301205 | standard |
| 7.55828 | 0.328638 | standard |
| 7.56879 | 0.21656 | standard |
| 7.57742 | 0.0722083 | standard |
| 7.58755 | 0.026277 | standard |
| 7.85196 | 0.150909 | standard |
| 7.85522 | 0.184046 | standard |
| 7.86482 | 0.151922 | standard |
| 7.87098 | 0.15304 | standard |
| 8.01613 | 0.169893 | standard |
| 8.03785 | 0.168158 | standard |
| 3.88373 | 1.0 | standard |
| 7.1797 | 0.168215 | standard |
| 7.19774 | 0.169311 | standard |
| 7.54017 | 0.0143687 | standard |
| 7.55126 | 0.0915913 | standard |
| 7.55662 | 0.304047 | standard |
| 7.55842 | 0.316942 | standard |
| 7.56344 | 0.147961 | standard |
| 7.56809 | 0.206071 | standard |
| 7.57535 | 0.0672741 | standard |
| 7.58363 | 0.0308001 | standard |
| 7.85341 | 0.154012 | standard |
| 7.85613 | 0.18541 | standard |
| 7.86474 | 0.154942 | standard |
| 7.86936 | 0.159037 | standard |
| 8.01792 | 0.169359 | standard |
| 8.03607 | 0.168249 | standard |
| 3.88373 | 1.0 | standard |
| 7.18098 | 0.168831 | standard |
| 7.19655 | 0.168832 | standard |
| 7.53964 | 0.013861 | standard |
| 7.542 | 0.0161809 | standard |
| 7.55119 | 0.0767598 | standard |
| 7.55825 | 0.322334 | standard |
| 7.56758 | 0.20249 | standard |
| 7.57479 | 0.0621622 | standard |
| 7.58074 | 0.0348083 | standard |
| 7.85467 | 0.160103 | standard |
| 7.8568 | 0.190254 | standard |
| 7.86467 | 0.158679 | standard |
| 7.86821 | 0.163893 | standard |
| 8.01921 | 0.168896 | standard |
| 8.03468 | 0.168886 | standard |
| 3.88373 | 1.0 | standard |
| 7.18158 | 0.168829 | standard |
| 7.19606 | 0.16883 | standard |
| 7.54057 | 0.0146674 | standard |
| 7.54284 | 0.0170716 | standard |
| 7.55123 | 0.0747179 | standard |
| 7.55828 | 0.327529 | standard |
| 7.5673 | 0.201777 | standard |
| 7.57448 | 0.0607432 | standard |
| 7.5796 | 0.0368248 | standard |
| 7.85506 | 0.161289 | standard |
| 7.85706 | 0.192065 | standard |
| 7.86461 | 0.162364 | standard |
| 7.86775 | 0.166603 | standard |
| 8.0197 | 0.168869 | standard |
| 8.03418 | 0.168861 | standard |
| 3.88373 | 1.0 | standard |
| 7.18198 | 0.168866 | standard |
| 7.19556 | 0.168866 | standard |
| 7.54146 | 0.0155115 | standard |
| 7.54372 | 0.0182268 | standard |
| 7.55131 | 0.0744877 | standard |
| 7.5584 | 0.335104 | standard |
| 7.56722 | 0.199523 | standard |
| 7.57403 | 0.0606454 | standard |
| 7.57866 | 0.0377596 | standard |
| 7.845 | 0.00742533 | standard |
| 7.85546 | 0.162683 | standard |
| 7.85735 | 0.192817 | standard |
| 7.86455 | 0.162948 | standard |
| 7.86725 | 0.170235 | standard |
| 8.0202 | 0.168922 | standard |
| 8.03369 | 0.168915 | standard |
| 3.88373 | 1.0 | standard |
| 7.18277 | 0.168903 | standard |
| 7.19487 | 0.168904 | standard |
| 7.54294 | 0.0172934 | standard |
| 7.54509 | 0.0196621 | standard |
| 7.55148 | 0.0759882 | standard |
| 7.55864 | 0.316188 | standard |
| 7.56697 | 0.200212 | standard |
| 7.57334 | 0.0603465 | standard |
| 7.57693 | 0.0416824 | standard |
| 7.85626 | 0.168747 | standard |
| 7.85773 | 0.197212 | standard |
| 7.86436 | 0.16749 | standard |
| 7.86657 | 0.172127 | standard |
| 8.02089 | 0.168931 | standard |
| 8.03299 | 0.168926 | standard |
| 3.88373 | 1.0 | standard |
| 7.18307 | 0.169056 | standard |
| 7.19447 | 0.169057 | standard |
| 7.54351 | 0.018064 | standard |
| 7.54567 | 0.0199618 | standard |
| 7.5516 | 0.0781784 | standard |
| 7.55882 | 0.298898 | standard |
| 7.56678 | 0.196763 | standard |
| 7.57295 | 0.0609712 | standard |
| 7.57623 | 0.0436016 | standard |
| 7.85788 | 0.201792 | standard |
| 7.86423 | 0.168872 | standard |
| 7.86626 | 0.173492 | standard |
| 8.02119 | 0.169081 | standard |
| 8.0326 | 0.169077 | standard |
| 3.88373 | 1.0 | standard |
| 7.18337 | 0.168757 | standard |
| 7.19427 | 0.168758 | standard |
| 7.5441 | 0.0191392 | standard |
| 7.54608 | 0.0200153 | standard |
| 7.55168 | 0.0807079 | standard |
| 7.55913 | 0.276409 | standard |
| 7.56669 | 0.199395 | standard |
| 7.57268 | 0.0620954 | standard |
| 7.57566 | 0.0448989 | standard |
| 7.85807 | 0.199751 | standard |
| 7.86418 | 0.170995 | standard |
| 7.86604 | 0.176079 | standard |
| 8.02149 | 0.168779 | standard |
| 8.0324 | 0.168776 | standard |
| 3.88373 | 1.0 | standard |
| 7.18465 | 0.168809 | standard |
| 7.19298 | 0.16881 | standard |
| 7.54642 | 0.0234618 | standard |
| 7.54777 | 0.0207961 | standard |
| 7.54922 | 0.0223559 | standard |
| 7.55223 | 0.0934981 | standard |
| 7.55481 | 0.0511802 | standard |
| 7.55772 | 0.139213 | standard |
| 7.56047 | 0.213381 | standard |
| 7.56637 | 0.205289 | standard |
| 7.57129 | 0.0667811 | standard |
| 7.85868 | 0.209904 | standard |
| 7.86373 | 0.179752 | standard |
| 7.86478 | 0.181171 | standard |
| 8.02278 | 0.168822 | standard |
| 8.03111 | 0.168821 | standard |