3-(Tert-butyl)-4,5-dihydro-1H-pyrazol-5-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.13767 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10) | |
| Note 1 | missing? 20,21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(Tert-butyl)-4,5-dihydro-1H-pyrazol-5-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 11 | 1.255 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 1.255 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 1.255 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 1.255 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 1.255 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 1.255 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 1.255 | -14.0 | -14.0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.255 | -14.0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.255 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.003 | 14.29 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.013 |
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 |
|---|---|---|
| 1.2549 | 1.0 | standard |
| 2.98335 | 0.00493214 | standard |
| 3.00807 | 0.162441 | standard |
| 3.03278 | 0.00493214 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.222392 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.222296 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.222234 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.222217 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.2222 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.221163 | standard |
| 1.2549 | 1.0 | standard |
| 3.00807 | 0.218311 | standard |
| 1.2549 | 1.0 | standard |
| 2.97181 | 0.002902 | standard |
| 3.00807 | 0.204886 | standard |
| 3.04432 | 0.002902 | standard |
| 1.2549 | 1.0 | standard |
| 2.97881 | 0.00384775 | standard |
| 3.00807 | 0.19026 | standard |
| 3.03733 | 0.00384775 | standard |
| 1.2549 | 1.0 | standard |
| 2.98335 | 0.00493214 | standard |
| 3.00807 | 0.162443 | standard |
| 3.03278 | 0.00493214 | standard |
| 1.2549 | 1.0 | standard |
| 2.98661 | 0.00613374 | standard |
| 3.00732 | 0.142913 | standard |
| 3.00881 | 0.142913 | standard |
| 3.02952 | 0.00613374 | standard |
| 1.2549 | 1.0 | standard |
| 2.9879 | 0.00676863 | standard |
| 3.00711 | 0.133656 | standard |
| 3.00902 | 0.133656 | standard |
| 3.02824 | 0.00676869 | standard |
| 1.2549 | 1.0 | standard |
| 2.98898 | 0.00741556 | standard |
| 3.00707 | 0.129961 | standard |
| 3.00906 | 0.129961 | standard |
| 3.02715 | 0.00741556 | standard |
| 1.2549 | 1.0 | standard |
| 2.99087 | 0.0087634 | standard |
| 3.00679 | 0.118744 | standard |
| 3.00934 | 0.118744 | standard |
| 3.02527 | 0.0087634 | standard |
| 1.2549 | 1.0 | standard |
| 2.99166 | 0.00944936 | standard |
| 3.00678 | 0.116533 | standard |
| 3.00935 | 0.116533 | standard |
| 3.02447 | 0.00944936 | standard |
| 1.2549 | 1.0 | standard |
| 2.99235 | 0.0101423 | standard |
| 3.00666 | 0.112996 | standard |
| 3.00947 | 0.112996 | standard |
| 3.02378 | 0.0101423 | standard |
| 1.2549 | 1.0 | standard |
| 2.99532 | 0.0142842 | standard |
| 3.00634 | 0.10227 | standard |
| 3.00979 | 0.10227 | standard |
| 3.02081 | 0.0142842 | standard |