4-Ethyl hydrogen 1-methyl-1H-pyrazole-4,5-dicarboxylate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01382 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Ethyl hydrogen 1-methyl-1H-pyrazole-4,5-dicarboxylate | 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 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 1.294 | -14.0 | -14.0 | 0 | 0 | 0 | 7.585 | 7.585 | 0 |
| 16 | 0 | 1.294 | -14.0 | 0 | 0 | 0 | 7.585 | 7.585 | 0 |
| 17 | 0 | 0 | 1.294 | 0 | 0 | 0 | 7.585 | 7.585 | 0 |
| 18 | 0 | 0 | 0 | 3.824 | -14.0 | -14.0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 3.824 | -14.0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.824 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 4.267 | -14.0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.267 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.884 |
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 |
|---|---|---|
| 1.28146 | 0.25937 | standard |
| 1.29408 | 0.508219 | standard |
| 1.30669 | 0.259672 | standard |
| 3.82432 | 1.0 | standard |
| 4.24821 | 0.0888942 | standard |
| 4.26086 | 0.255836 | standard |
| 4.27347 | 0.255785 | standard |
| 4.28607 | 0.0888686 | standard |
| 7.88441 | 0.332348 | standard |
| 1.09965 | 0.206838 | standard |
| 1.28829 | 0.475142 | standard |
| 1.47677 | 0.267601 | standard |
| 3.82433 | 1.0 | standard |
| 3.9912 | 0.117239 | standard |
| 4.17993 | 0.244818 | standard |
| 4.36878 | 0.216967 | standard |
| 4.55904 | 0.0670451 | standard |
| 7.88441 | 0.330586 | standard |
| 1.16535 | 0.229552 | standard |
| 1.29144 | 0.493218 | standard |
| 1.41754 | 0.267044 | standard |
| 3.82432 | 1.0 | standard |
| 4.08187 | 0.0990113 | standard |
| 4.2078 | 0.251048 | standard |
| 4.33381 | 0.235008 | standard |
| 4.46025 | 0.0757405 | standard |
| 7.88441 | 0.331662 | standard |
| 1.19796 | 0.240868 | standard |
| 1.29259 | 0.500205 | standard |
| 1.38723 | 0.265258 | standard |
| 3.82432 | 1.0 | standard |
| 4.12741 | 0.0944913 | standard |
| 4.22196 | 0.253138 | standard |
| 4.31662 | 0.244205 | standard |
| 4.41133 | 0.0806803 | standard |
| 7.88441 | 0.331822 | standard |
| 1.20878 | 0.245453 | standard |
| 1.29289 | 0.501976 | standard |
| 1.37707 | 0.263464 | standard |
| 3.82432 | 1.0 | standard |
| 4.14266 | 0.0938365 | standard |
| 4.22677 | 0.251845 | standard |
| 4.31092 | 0.248155 | standard |
| 4.39509 | 0.0825663 | standard |
| 7.88441 | 0.331892 | standard |
| 1.21741 | 0.248016 | standard |
| 1.29314 | 0.503597 | standard |
| 1.36886 | 0.262587 | standard |
| 3.82432 | 1.0 | standard |
| 4.15496 | 0.0925084 | standard |
| 4.23066 | 0.252847 | standard |
| 4.30642 | 0.249447 | standard |
| 4.38217 | 0.0836323 | standard |
| 7.88441 | 0.332225 | standard |
| 1.25599 | 0.258142 | standard |
| 1.29384 | 0.506754 | standard |
| 1.33174 | 0.259045 | standard |
| 3.82432 | 1.0 | standard |
| 4.21064 | 0.0887454 | standard |
| 4.24854 | 0.253621 | standard |
| 4.28642 | 0.255482 | standard |
| 4.32433 | 0.0886854 | standard |
| 7.88441 | 0.332516 | standard |
| 1.2687 | 0.259387 | standard |
| 1.29398 | 0.508293 | standard |
| 1.31925 | 0.25944 | standard |
| 3.82432 | 1.0 | standard |
| 4.22937 | 0.0889392 | standard |
| 4.25464 | 0.255508 | standard |
| 4.27993 | 0.255912 | standard |
| 4.3052 | 0.0888471 | standard |
| 7.88441 | 0.331415 | standard |
| 1.27512 | 0.259024 | standard |
| 1.29403 | 0.507749 | standard |
| 1.31301 | 0.259342 | standard |
| 3.82432 | 1.0 | standard |
| 4.23879 | 0.0889683 | standard |
| 4.25773 | 0.255732 | standard |
| 4.2767 | 0.255761 | standard |
| 4.29563 | 0.0888238 | standard |
| 7.88441 | 0.332655 | standard |
| 1.27891 | 0.259308 | standard |
| 1.29406 | 0.508055 | standard |
| 1.30924 | 0.259396 | standard |
| 3.82432 | 1.0 | standard |
| 4.24444 | 0.0889701 | standard |
| 4.25959 | 0.255575 | standard |
| 4.27475 | 0.255523 | standard |
| 4.28993 | 0.0889144 | standard |
| 7.88441 | 0.332068 | standard |
| 1.28146 | 0.25955 | standard |
| 1.29408 | 0.508108 | standard |
| 1.30669 | 0.259426 | standard |
| 3.82432 | 1.0 | standard |
| 4.24821 | 0.088827 | standard |
| 4.26086 | 0.255644 | standard |
| 4.27347 | 0.255606 | standard |
| 4.28607 | 0.0888768 | standard |
| 7.88441 | 0.331796 | standard |
| 1.28325 | 0.259367 | standard |
| 1.29408 | 0.507746 | standard |
| 1.30491 | 0.259405 | standard |
| 3.82432 | 1.0 | standard |
| 4.25088 | 0.0888087 | standard |
| 4.26173 | 0.25596 | standard |
| 4.27257 | 0.255658 | standard |
| 4.28339 | 0.0888523 | standard |
| 7.88441 | 0.332087 | standard |
| 1.28399 | 0.259481 | standard |
| 1.29408 | 0.508372 | standard |
| 1.30419 | 0.259503 | standard |
| 3.82432 | 1.0 | standard |
| 4.25197 | 0.0888844 | standard |
| 4.26206 | 0.255701 | standard |
| 4.27218 | 0.255526 | standard |
| 4.2823 | 0.0887654 | standard |
| 7.88441 | 0.33182 | standard |
| 1.28464 | 0.259336 | standard |
| 1.29408 | 0.507925 | standard |
| 1.30357 | 0.259199 | standard |
| 3.82432 | 1.0 | standard |
| 4.25291 | 0.0889017 | standard |
| 4.26243 | 0.255487 | standard |
| 4.27188 | 0.255392 | standard |
| 4.28136 | 0.0889308 | standard |
| 7.88441 | 0.331994 | standard |
| 1.28565 | 0.259811 | standard |
| 1.29408 | 0.508252 | standard |
| 1.3025 | 0.259753 | standard |
| 3.82432 | 1.0 | standard |
| 4.2545 | 0.0890168 | standard |
| 4.26292 | 0.255737 | standard |
| 4.27135 | 0.25587 | standard |
| 4.27978 | 0.0890158 | standard |
| 7.88441 | 0.331929 | standard |
| 1.28612 | 0.259513 | standard |
| 1.29408 | 0.508109 | standard |
| 1.30208 | 0.259069 | standard |
| 3.82432 | 1.0 | standard |
| 4.25519 | 0.089077 | standard |
| 4.26312 | 0.256216 | standard |
| 4.27115 | 0.25582 | standard |
| 4.27908 | 0.088993 | standard |
| 7.88441 | 0.33239 | standard |
| 1.28654 | 0.259837 | standard |
| 1.29408 | 0.508379 | standard |
| 1.30168 | 0.259195 | standard |
| 3.82432 | 1.0 | standard |
| 4.25579 | 0.08902 | standard |
| 4.26332 | 0.255784 | standard |
| 4.27095 | 0.256165 | standard |
| 4.27849 | 0.089017 | standard |
| 7.88441 | 0.332503 | standard |
| 1.28825 | 0.258975 | standard |
| 1.29408 | 0.508839 | standard |
| 1.29992 | 0.259628 | standard |
| 3.82432 | 1.0 | standard |
| 4.25837 | 0.0889478 | standard |
| 4.26421 | 0.255705 | standard |
| 4.27006 | 0.256038 | standard |
| 4.27591 | 0.0889388 | standard |
| 7.88441 | 0.332313 | standard |