4-Aminoantipyrine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01193 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 | |
| Note 1 | 16,17,18?19,20,21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,5-Dimethyl-2-phenyl-4-aminopyrazoline | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 25 | 23 | 22 | 24 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.232 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.232 | -14.9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.232 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 3.037 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 3.037 | -12.5 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 3.037 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 7.366 | 7.775 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.578 | 8.56 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.515 | 8.56 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.578 | 7.775 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.366 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.23168 | 0.998162 | standard |
| 3.03708 | 1.0 | standard |
| 7.35623 | 0.201702 | standard |
| 7.37477 | 0.239193 | standard |
| 7.49054 | 0.033721 | standard |
| 7.5115 | 0.0810719 | standard |
| 7.53205 | 0.1127 | standard |
| 7.56052 | 0.175641 | standard |
| 7.57971 | 0.202416 | standard |
| 7.60024 | 0.0732852 | standard |
| 2.23168 | 0.999045 | standard |
| 3.03708 | 1.0 | standard |
| 7.44165 | 0.408663 | standard |
| 7.50676 | 0.559298 | standard |
| 2.23168 | 0.998192 | standard |
| 3.03708 | 1.0 | standard |
| 7.29093 | 0.0825931 | standard |
| 7.41834 | 0.247963 | standard |
| 7.45548 | 0.21948 | standard |
| 7.52914 | 0.41817 | standard |
| 2.23168 | 0.99906 | standard |
| 3.03708 | 1.0 | standard |
| 7.3127 | 0.104164 | standard |
| 7.40048 | 0.207893 | standard |
| 7.46004 | 0.131088 | standard |
| 7.53662 | 0.394588 | standard |
| 7.60337 | 0.138172 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.999517 | standard |
| 7.31955 | 0.113359 | standard |
| 7.39782 | 0.203257 | standard |
| 7.46996 | 0.0930133 | standard |
| 7.53875 | 0.38174 | standard |
| 7.599 | 0.146563 | standard |
| 2.23168 | 0.999641 | standard |
| 3.03708 | 1.0 | standard |
| 7.32485 | 0.120753 | standard |
| 7.3921 | 0.197165 | standard |
| 7.47864 | 0.077389 | standard |
| 7.54044 | 0.374809 | standard |
| 7.59567 | 0.152629 | standard |
| 7.68649 | 0.0200131 | standard |
| 2.23168 | 0.999101 | standard |
| 3.03708 | 1.0 | standard |
| 7.34635 | 0.161964 | standard |
| 7.38037 | 0.218177 | standard |
| 7.46365 | 0.024463 | standard |
| 7.5025 | 0.0572674 | standard |
| 7.51531 | 0.0609953 | standard |
| 7.54751 | 0.279191 | standard |
| 7.58379 | 0.172486 | standard |
| 7.61827 | 0.0427571 | standard |
| 2.23168 | 0.999723 | standard |
| 3.03708 | 1.0 | standard |
| 7.35292 | 0.185111 | standard |
| 7.37698 | 0.232227 | standard |
| 7.48165 | 0.0284861 | standard |
| 7.50896 | 0.0691582 | standard |
| 7.53573 | 0.13328 | standard |
| 7.55606 | 0.196476 | standard |
| 7.5809 | 0.190029 | standard |
| 7.60787 | 0.059495 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.999911 | standard |
| 7.35623 | 0.20189 | standard |
| 7.37478 | 0.239426 | standard |
| 7.49054 | 0.033754 | standard |
| 7.51143 | 0.081084 | standard |
| 7.53205 | 0.112818 | standard |
| 7.56049 | 0.176167 | standard |
| 7.57971 | 0.202219 | standard |
| 7.60023 | 0.0733623 | standard |
| 2.23168 | 0.998455 | standard |
| 3.03708 | 1.0 | standard |
| 7.35813 | 0.211787 | standard |
| 7.37323 | 0.242871 | standard |
| 7.49576 | 0.0381472 | standard |
| 7.51266 | 0.0895282 | standard |
| 7.52929 | 0.101654 | standard |
| 7.56354 | 0.165151 | standard |
| 7.57916 | 0.208924 | standard |
| 7.59559 | 0.0826295 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.999318 | standard |
| 7.35943 | 0.219165 | standard |
| 7.37215 | 0.245088 | standard |
| 7.49919 | 0.0414822 | standard |
| 7.51329 | 0.0959288 | standard |
| 7.52733 | 0.0939472 | standard |
| 7.56574 | 0.158935 | standard |
| 7.57888 | 0.214276 | standard |
| 7.5926 | 0.0898746 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.999554 | standard |
| 7.3604 | 0.224009 | standard |
| 7.37132 | 0.246105 | standard |
| 7.50158 | 0.0438863 | standard |
| 7.5137 | 0.100915 | standard |
| 7.52574 | 0.0890805 | standard |
| 7.56735 | 0.15382 | standard |
| 7.57871 | 0.217272 | standard |
| 7.59047 | 0.0955093 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.997064 | standard |
| 7.36075 | 0.224149 | standard |
| 7.37096 | 0.245802 | standard |
| 7.5025 | 0.0448629 | standard |
| 7.5138 | 0.102688 | standard |
| 7.52505 | 0.0869776 | standard |
| 7.56803 | 0.15173 | standard |
| 7.57864 | 0.21781 | standard |
| 7.5896 | 0.0969533 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.999374 | standard |
| 7.36108 | 0.226624 | standard |
| 7.37067 | 0.246725 | standard |
| 7.50334 | 0.0458081 | standard |
| 7.51398 | 0.104603 | standard |
| 7.52455 | 0.0853217 | standard |
| 7.56864 | 0.150365 | standard |
| 7.57861 | 0.219082 | standard |
| 7.58886 | 0.098661 | standard |
| 2.23168 | 0.998734 | standard |
| 3.03708 | 1.0 | standard |
| 7.36163 | 0.229586 | standard |
| 7.37017 | 0.247139 | standard |
| 7.50467 | 0.0473591 | standard |
| 7.51412 | 0.106974 | standard |
| 7.52354 | 0.082559 | standard |
| 7.56958 | 0.147404 | standard |
| 7.57851 | 0.219266 | standard |
| 7.58765 | 0.102107 | standard |
| 2.23168 | 0.999249 | standard |
| 3.03708 | 1.0 | standard |
| 7.36186 | 0.230188 | standard |
| 7.36997 | 0.247222 | standard |
| 7.50522 | 0.0480319 | standard |
| 7.51418 | 0.108779 | standard |
| 7.52314 | 0.0813907 | standard |
| 7.57006 | 0.146765 | standard |
| 7.57848 | 0.220947 | standard |
| 7.58708 | 0.103638 | standard |
| 2.23168 | 0.99992 | standard |
| 3.03708 | 1.0 | standard |
| 7.36207 | 0.230851 | standard |
| 7.36978 | 0.248066 | standard |
| 7.50574 | 0.048714 | standard |
| 7.51426 | 0.109588 | standard |
| 7.52275 | 0.0803918 | standard |
| 7.57045 | 0.145423 | standard |
| 7.57845 | 0.22133 | standard |
| 7.58666 | 0.104911 | standard |
| 2.23168 | 0.999946 | standard |
| 3.03708 | 1.0 | standard |
| 7.36242 | 0.233233 | standard |
| 7.36943 | 0.248268 | standard |
| 7.5066 | 0.0497657 | standard |
| 7.51436 | 0.11126 | standard |
| 7.52208 | 0.0786964 | standard |
| 7.57109 | 0.143892 | standard |
| 7.57841 | 0.222367 | standard |
| 7.58587 | 0.105981 | standard |
| 2.23168 | 1.0 | standard |
| 3.03708 | 0.999374 | standard |
| 7.36299 | 0.236266 | standard |
| 7.36892 | 0.245597 | standard |
| 7.50791 | 0.0515807 | standard |
| 7.51446 | 0.113324 | standard |
| 7.52101 | 0.0758393 | standard |
| 7.57214 | 0.140892 | standard |
| 7.57837 | 0.220652 | standard |
| 7.58466 | 0.110968 | standard |