4-Nitrocatechol
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01443 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Nitrocatechol | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | |
|---|---|---|---|
| 12 | 7.72 | 8.904 | 2.549 |
| 13 | 0 | 6.658 | 0 |
| 14 | 0 | 0 | 7.573 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.680872 | 1.125e-06 | standard |
| 6.64648 | 0.787143 | standard |
| 6.66867 | 0.819181 | standard |
| 7.56994 | 0.950027 | standard |
| 7.57549 | 1.00009 | standard |
| 7.70596 | 0.527198 | standard |
| 7.71154 | 0.51043 | standard |
| 7.72809 | 0.513305 | standard |
| 7.7338 | 0.479251 | standard |
| -0.981903 | 3.7125e-05 | standard |
| 6.54064 | 0.292622 | standard |
| 6.752 | 0.426664 | standard |
| 7.59719 | 1.0 | standard |
| 7.81596 | 0.246496 | standard |
| 7.86711 | 0.181942 | standard |
| -0.99321 | 2.6125e-05 | standard |
| 6.58012 | 0.515066 | standard |
| 6.72497 | 0.673192 | standard |
| 7.59013 | 1.0 | standard |
| 7.6313 | 0.735975 | standard |
| 7.78107 | 0.38655 | standard |
| 7.81713 | 0.302719 | standard |
| -0.996979 | 1.7125e-05 | standard |
| 6.59989 | 0.62216 | standard |
| 6.70965 | 0.754701 | standard |
| 7.55946 | 0.751418 | standard |
| 7.58569 | 1.0 | standard |
| 7.65415 | 0.623197 | standard |
| 7.76466 | 0.443823 | standard |
| 7.79201 | 0.361931 | standard |
| -0.940443 | 1.3125e-05 | standard |
| 6.60647 | 0.649214 | standard |
| 6.70434 | 0.771799 | standard |
| 7.56046 | 0.779794 | standard |
| 7.58435 | 1.0 | standard |
| 7.66107 | 0.601045 | standard |
| 7.68475 | 0.448312 | standard |
| 7.75933 | 0.457791 | standard |
| 7.7838 | 0.378901 | standard |
| -0.952147 | 1.1125e-05 | standard |
| 6.61172 | 0.669179 | standard |
| 6.69994 | 0.782673 | standard |
| 7.56156 | 0.802609 | standard |
| 7.58328 | 1.0 | standard |
| 7.66673 | 0.586663 | standard |
| 7.68837 | 0.456952 | standard |
| 7.7551 | 0.467585 | standard |
| 7.77725 | 0.391894 | standard |
| -0.859209 | 3.125e-06 | standard |
| 6.63504 | 0.750076 | standard |
| 6.67942 | 0.812154 | standard |
| 7.56706 | 0.900732 | standard |
| 7.57819 | 1.00002 | standard |
| 7.69255 | 0.542144 | standard |
| 7.70368 | 0.493609 | standard |
| 7.73689 | 0.502754 | standard |
| 7.748 | 0.451254 | standard |
| -0.334811 | 1.125e-06 | standard |
| 6.64267 | 0.774829 | standard |
| 6.67229 | 0.817136 | standard |
| 7.56897 | 0.933422 | standard |
| 7.57638 | 1.00005 | standard |
| 7.7015 | 0.53246 | standard |
| 7.7089 | 0.505626 | standard |
| 7.73108 | 0.512025 | standard |
| 7.73846 | 0.472153 | standard |
| -0.680475 | 1.125e-06 | standard |
| 6.64648 | 0.787065 | standard |
| 6.66867 | 0.819109 | standard |
| 7.56994 | 0.950026 | standard |
| 7.57549 | 1.00009 | standard |
| 7.70596 | 0.52721 | standard |
| 7.71154 | 0.510444 | standard |
| 7.72809 | 0.513313 | standard |
| 7.7338 | 0.479256 | standard |
| 6.64876 | 0.808834 | standard |
| 6.66649 | 0.808835 | standard |
| 7.57048 | 0.959331 | standard |
| 7.57496 | 1.00001 | standard |
| 7.70866 | 0.515215 | standard |
| 7.71323 | 0.504645 | standard |
| 7.72647 | 0.527271 | standard |
| 7.7309 | 0.497863 | standard |
| 6.65025 | 0.812473 | standard |
| 6.66501 | 0.812473 | standard |
| 7.57087 | 0.966376 | standard |
| 7.57461 | 1.00024 | standard |
| 7.7105 | 0.516518 | standard |
| 7.71427 | 0.509607 | standard |
| 7.72533 | 0.526127 | standard |
| 7.72909 | 0.499349 | standard |
| 6.65134 | 0.815248 | standard |
| 6.66402 | 0.815249 | standard |
| 7.57112 | 0.970845 | standard |
| 7.57435 | 1.00002 | standard |
| 7.71187 | 0.520713 | standard |
| 7.71498 | 0.516305 | standard |
| 7.72451 | 0.526197 | standard |
| 7.72775 | 0.501466 | standard |
| 6.65173 | 0.819273 | standard |
| 6.66362 | 0.819273 | standard |
| 7.5712 | 0.972404 | standard |
| 7.57427 | 1.00002 | standard |
| 7.71234 | 0.52083 | standard |
| 7.7153 | 0.517459 | standard |
| 7.72421 | 0.530692 | standard |
| 7.72716 | 0.507135 | standard |
| 6.65213 | 0.821686 | standard |
| 6.66322 | 0.821686 | standard |
| 7.57128 | 0.974065 | standard |
| 7.57418 | 1.00012 | standard |
| 7.71282 | 0.52125 | standard |
| 7.71561 | 0.51898 | standard |
| 7.72389 | 0.531452 | standard |
| 7.72668 | 0.508348 | standard |
| 6.65272 | 0.829512 | standard |
| 6.66263 | 0.829512 | standard |
| 7.57145 | 1.00022 | standard |
| 7.57399 | 1.00023 | standard |
| 7.71361 | 0.52206 | standard |
| 7.71603 | 0.532596 | standard |
| 7.7235 | 0.532583 | standard |
| 7.72591 | 0.522036 | standard |
| 6.65302 | 0.825228 | standard |
| 6.66233 | 0.825228 | standard |
| 7.57155 | 1.00026 | standard |
| 7.57389 | 1.00027 | standard |
| 7.71389 | 0.516078 | standard |
| 7.71625 | 0.526855 | standard |
| 7.72328 | 0.526844 | standard |
| 7.72564 | 0.516058 | standard |
| 6.65322 | 0.817963 | standard |
| 6.66213 | 0.817965 | standard |
| 7.57165 | 1.00023 | standard |
| 7.57379 | 1.00024 | standard |
| 7.71417 | 0.50955 | standard |
| 7.71646 | 0.520613 | standard |
| 7.72307 | 0.520605 | standard |
| 7.72535 | 0.509532 | standard |
| 6.65361 | 0.821704 | standard |
| 6.66174 | 0.821704 | standard |
| 7.57173 | 1.00086 | standard |
| 7.57371 | 1.00087 | standard |
| 7.71465 | 0.509545 | standard |
| 7.71677 | 0.520944 | standard |
| 7.72277 | 0.52743 | standard |
| 7.72476 | 0.516592 | standard |
| 6.65421 | 0.81459 | standard |
| 6.66114 | 0.81459 | standard |
| 7.57191 | 1.00074 | standard |
| 7.57353 | 1.00074 | standard |
| 7.71543 | 0.507791 | standard |
| 7.71718 | 0.518866 | standard |
| 7.72225 | 0.518863 | standard |
| 7.724 | 0.507783 | standard |