2-(4-Chlorobenzyl)-6-methyl-2,3-dihydropyridazin-3-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04078 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11ClN2O/c1-9-2-7-12(16)15(14-9)8-10-3-5-11(13)6-4-10/h2-7H,8H2,1H3 | |
| Note 1 | 23,24?21,22 | |
| Note 2 | 20?25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(4-Chlorobenzyl)-6-methyl-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
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 2.366 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 2.366 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 2.366 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.05 | 0 | 0 | 0 | 0 | 9.937 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 7.263 | 1.5 | 7.285 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.263 | 0 | 7.285 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 7.398 | 1.5 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.398 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.484 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.303 | -14.0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.303 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666366 | standard |
| 7.04123 | 0.162151 | standard |
| 7.05779 | 0.17466 | standard |
| 7.25723 | 0.261329 | standard |
| 7.2693 | 0.309395 | standard |
| 7.39262 | 0.311038 | standard |
| 7.40457 | 0.262865 | standard |
| 7.47557 | 0.174975 | standard |
| 7.49203 | 0.162367 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666267 | standard |
| 6.89263 | 0.091769 | standard |
| 7.14002 | 0.31482 | standard |
| 7.32133 | 0.796436 | standard |
| 7.34477 | 0.819899 | standard |
| 7.53662 | 0.0828771 | standard |
| 7.64037 | 0.0985142 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.665919 | standard |
| 6.95163 | 0.112701 | standard |
| 7.11739 | 0.242784 | standard |
| 7.17723 | 0.121709 | standard |
| 7.3032 | 0.541402 | standard |
| 7.35888 | 0.553998 | standard |
| 7.4149 | 0.298507 | standard |
| 7.48261 | 0.12074 | standard |
| 7.58152 | 0.118128 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666151 | standard |
| 6.97887 | 0.125034 | standard |
| 7.10304 | 0.219779 | standard |
| 7.20355 | 0.137844 | standard |
| 7.29604 | 0.465943 | standard |
| 7.36592 | 0.471617 | standard |
| 7.43091 | 0.274019 | standard |
| 7.45561 | 0.173593 | standard |
| 7.55434 | 0.129232 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.665442 | standard |
| 6.98759 | 0.129349 | standard |
| 7.09797 | 0.21326 | standard |
| 7.21152 | 0.148781 | standard |
| 7.29335 | 0.444447 | standard |
| 7.36849 | 0.448631 | standard |
| 7.43627 | 0.30264 | standard |
| 7.54574 | 0.133039 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.665499 | standard |
| 6.99443 | 0.132915 | standard |
| 7.0937 | 0.208361 | standard |
| 7.21771 | 0.158809 | standard |
| 7.29115 | 0.428363 | standard |
| 7.37077 | 0.431593 | standard |
| 7.4409 | 0.348892 | standard |
| 7.53891 | 0.136186 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666231 | standard |
| 7.02338 | 0.150686 | standard |
| 7.07307 | 0.187798 | standard |
| 7.24301 | 0.216045 | standard |
| 7.27922 | 0.357298 | standard |
| 7.38261 | 0.357729 | standard |
| 7.4188 | 0.219149 | standard |
| 7.46018 | 0.192951 | standard |
| 7.50988 | 0.151947 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666621 | standard |
| 7.03251 | 0.156302 | standard |
| 7.06563 | 0.181194 | standard |
| 7.25043 | 0.238619 | standard |
| 7.2745 | 0.334232 | standard |
| 7.38737 | 0.334079 | standard |
| 7.41147 | 0.23943 | standard |
| 7.46773 | 0.182754 | standard |
| 7.50086 | 0.156959 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666787 | standard |
| 7.03687 | 0.159208 | standard |
| 7.06176 | 0.177937 | standard |
| 7.2539 | 0.250234 | standard |
| 7.27195 | 0.322134 | standard |
| 7.38993 | 0.322734 | standard |
| 7.40794 | 0.250954 | standard |
| 7.4716 | 0.178706 | standard |
| 7.49639 | 0.159625 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.664978 | standard |
| 7.03955 | 0.160824 | standard |
| 7.05938 | 0.175811 | standard |
| 7.25596 | 0.257744 | standard |
| 7.27038 | 0.314172 | standard |
| 7.39154 | 0.31557 | standard |
| 7.40595 | 0.256807 | standard |
| 7.47398 | 0.176258 | standard |
| 7.49382 | 0.161096 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666654 | standard |
| 7.04123 | 0.162179 | standard |
| 7.05779 | 0.174691 | standard |
| 7.25723 | 0.261374 | standard |
| 7.2693 | 0.30945 | standard |
| 7.39262 | 0.311093 | standard |
| 7.40457 | 0.262911 | standard |
| 7.47557 | 0.175005 | standard |
| 7.49203 | 0.162395 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666241 | standard |
| 7.04242 | 0.163229 | standard |
| 7.0566 | 0.173971 | standard |
| 7.25822 | 0.266042 | standard |
| 7.26851 | 0.306621 | standard |
| 7.3934 | 0.308052 | standard |
| 7.4037 | 0.264551 | standard |
| 7.47666 | 0.174181 | standard |
| 7.49084 | 0.163377 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.66519 | standard |
| 7.04292 | 0.163446 | standard |
| 7.05621 | 0.173467 | standard |
| 7.25857 | 0.266132 | standard |
| 7.26811 | 0.306317 | standard |
| 7.39369 | 0.306278 | standard |
| 7.4033 | 0.267152 | standard |
| 7.47716 | 0.173671 | standard |
| 7.49034 | 0.163601 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.665894 | standard |
| 7.04341 | 0.164172 | standard |
| 7.05581 | 0.172425 | standard |
| 7.2589 | 0.267913 | standard |
| 7.26792 | 0.30356 | standard |
| 7.39399 | 0.30514 | standard |
| 7.40301 | 0.268287 | standard |
| 7.47755 | 0.172581 | standard |
| 7.48995 | 0.164287 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.665969 | standard |
| 7.04411 | 0.167255 | standard |
| 7.05512 | 0.169353 | standard |
| 7.25939 | 0.268785 | standard |
| 7.26743 | 0.301761 | standard |
| 7.39448 | 0.304195 | standard |
| 7.40242 | 0.270967 | standard |
| 7.47815 | 0.169445 | standard |
| 7.48925 | 0.167317 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666584 | standard |
| 7.04441 | 0.167374 | standard |
| 7.05482 | 0.169362 | standard |
| 7.25958 | 0.2702 | standard |
| 7.26723 | 0.301527 | standard |
| 7.39467 | 0.301723 | standard |
| 7.40222 | 0.270426 | standard |
| 7.47844 | 0.169439 | standard |
| 7.48896 | 0.167426 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.666008 | standard |
| 7.0446 | 0.167322 | standard |
| 7.05462 | 0.16921 | standard |
| 7.25988 | 0.271462 | standard |
| 7.26703 | 0.301715 | standard |
| 7.39487 | 0.301753 | standard |
| 7.40203 | 0.271934 | standard |
| 7.47874 | 0.16934 | standard |
| 7.48866 | 0.16743 | standard |
| 2.36628 | 1.0 | standard |
| 5.30249 | 0.665737 | standard |
| 7.04579 | 0.168256 | standard |
| 7.05343 | 0.168257 | standard |
| 7.26066 | 0.272767 | standard |
| 7.26625 | 0.29877 | standard |
| 7.39566 | 0.298954 | standard |
| 7.40114 | 0.275956 | standard |
| 7.47983 | 0.168312 | standard |
| 7.48747 | 0.168302 | standard |