Monoethyl-malonate
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01897 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) | |
| Note 1 | HD exchange of 15,16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| monoethyl malonate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|---|---|
| 10 | 1.258 | -12.5 | -12.5 | 7.156 | 7.156 | 0 | 0 |
| 11 | 0 | 1.258 | -12.5 | 7.156 | 7.156 | 0 | 0 |
| 12 | 0 | 0 | 1.258 | 7.156 | 7.156 | 0 | 0 |
| 13 | 0 | 0 | 0 | 4.178 | -12.4 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 4.178 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 3.289 | -12.4 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 3.289 |
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 |
|---|---|---|
| 1.24378 | 0.391009 | standard |
| 1.25807 | 0.763908 | standard |
| 1.27237 | 0.391029 | standard |
| 3.28881 | 1.0 | standard |
| 4.15686 | 0.134255 | standard |
| 4.17111 | 0.384417 | standard |
| 4.18544 | 0.384713 | standard |
| 4.19977 | 0.134171 | standard |
| 1.07478 | 0.318598 | standard |
| 1.25281 | 0.724657 | standard |
| 1.43072 | 0.4081 | standard |
| 3.28881 | 1.0 | standard |
| 3.91916 | 0.147948 | standard |
| 4.09611 | 0.369701 | standard |
| 4.27414 | 0.330351 | standard |
| 4.45341 | 0.103081 | standard |
| 1.13674 | 0.347582 | standard |
| 1.25568 | 0.746388 | standard |
| 1.37467 | 0.407177 | standard |
| 3.28881 | 1.0 | standard |
| 4.00337 | 0.145209 | standard |
| 4.12214 | 0.381296 | standard |
| 4.24109 | 0.354542 | standard |
| 4.36033 | 0.114724 | standard |
| 1.16742 | 0.362781 | standard |
| 1.25673 | 0.754845 | standard |
| 1.34604 | 0.40389 | standard |
| 3.28881 | 1.0 | standard |
| 4.04632 | 0.143423 | standard |
| 4.13558 | 0.383621 | standard |
| 4.22486 | 0.367181 | standard |
| 4.31425 | 0.120396 | standard |
| 1.17766 | 0.369494 | standard |
| 1.25702 | 0.756908 | standard |
| 1.33643 | 0.402368 | standard |
| 3.28881 | 1.0 | standard |
| 4.06078 | 0.142508 | standard |
| 4.14008 | 0.383103 | standard |
| 4.2195 | 0.371129 | standard |
| 4.29891 | 0.124403 | standard |
| 1.18578 | 0.375581 | standard |
| 1.25722 | 0.758078 | standard |
| 1.32869 | 0.399489 | standard |
| 3.28881 | 1.0 | standard |
| 4.07236 | 0.139294 | standard |
| 4.14376 | 0.38335 | standard |
| 4.21526 | 0.376858 | standard |
| 4.28669 | 0.125776 | standard |
| 1.22212 | 0.388566 | standard |
| 1.25787 | 0.761847 | standard |
| 1.29363 | 0.39093 | standard |
| 3.28881 | 1.0 | standard |
| 4.12495 | 0.133713 | standard |
| 4.16068 | 0.380467 | standard |
| 4.19643 | 0.384867 | standard |
| 4.23218 | 0.133766 | standard |
| 1.23419 | 0.39055 | standard |
| 1.25797 | 0.762703 | standard |
| 1.28186 | 0.390433 | standard |
| 3.28881 | 1.0 | standard |
| 4.14259 | 0.133999 | standard |
| 4.16647 | 0.383676 | standard |
| 4.19026 | 0.384063 | standard |
| 4.21414 | 0.134002 | standard |
| 1.24016 | 0.390278 | standard |
| 1.25802 | 0.764135 | standard |
| 1.27591 | 0.390373 | standard |
| 3.28881 | 1.0 | standard |
| 4.15146 | 0.134088 | standard |
| 4.16936 | 0.384704 | standard |
| 4.18724 | 0.384831 | standard |
| 4.20512 | 0.134249 | standard |
| 1.24378 | 0.391177 | standard |
| 1.25807 | 0.764644 | standard |
| 1.27237 | 0.391179 | standard |
| 3.28881 | 1.0 | standard |
| 4.15686 | 0.13431 | standard |
| 4.17111 | 0.38509 | standard |
| 4.18544 | 0.384371 | standard |
| 4.19972 | 0.134036 | standard |
| 1.24615 | 0.391341 | standard |
| 1.25807 | 0.764295 | standard |
| 1.26999 | 0.391344 | standard |
| 3.28881 | 1.0 | standard |
| 4.16038 | 0.134415 | standard |
| 4.1723 | 0.385077 | standard |
| 4.1842 | 0.384528 | standard |
| 4.1961 | 0.134318 | standard |
| 1.24786 | 0.391268 | standard |
| 1.25807 | 0.764449 | standard |
| 1.2683 | 0.39086 | standard |
| 3.28881 | 1.0 | standard |
| 4.16291 | 0.134134 | standard |
| 4.17313 | 0.384793 | standard |
| 4.18337 | 0.3852 | standard |
| 4.19358 | 0.134311 | standard |
| 1.24856 | 0.39066 | standard |
| 1.25807 | 0.764318 | standard |
| 1.26761 | 0.390811 | standard |
| 3.28881 | 1.0 | standard |
| 4.16395 | 0.134298 | standard |
| 4.17347 | 0.384772 | standard |
| 4.18301 | 0.384732 | standard |
| 4.19254 | 0.134125 | standard |
| 1.24915 | 0.391365 | standard |
| 1.25807 | 0.764573 | standard |
| 1.26702 | 0.390847 | standard |
| 3.28881 | 1.0 | standard |
| 4.16484 | 0.134354 | standard |
| 4.17376 | 0.385248 | standard |
| 4.18271 | 0.384728 | standard |
| 4.19164 | 0.134127 | standard |
| 1.25014 | 0.391342 | standard |
| 1.25807 | 0.764806 | standard |
| 1.26602 | 0.390831 | standard |
| 3.28881 | 1.0 | standard |
| 4.16632 | 0.134378 | standard |
| 4.17425 | 0.384593 | standard |
| 4.1822 | 0.384392 | standard |
| 4.19016 | 0.134063 | standard |
| 1.25054 | 0.391026 | standard |
| 1.25807 | 0.764701 | standard |
| 1.2656 | 0.391506 | standard |
| 3.28881 | 1.0 | standard |
| 4.16692 | 0.134386 | standard |
| 4.17445 | 0.385329 | standard |
| 4.18198 | 0.385498 | standard |
| 4.18951 | 0.134389 | standard |
| 1.25094 | 0.391514 | standard |
| 1.25807 | 0.764897 | standard |
| 1.26523 | 0.390737 | standard |
| 3.28881 | 1.0 | standard |
| 4.16751 | 0.134394 | standard |
| 4.17465 | 0.384293 | standard |
| 4.18179 | 0.385373 | standard |
| 4.18892 | 0.134409 | standard |
| 1.25163 | 0.391273 | standard |
| 1.25807 | 0.764666 | standard |
| 1.26461 | 0.391199 | standard |
| 3.28881 | 1.0 | standard |
| 4.1685 | 0.134429 | standard |
| 4.17496 | 0.384002 | standard |
| 4.18149 | 0.384898 | standard |
| 4.18798 | 0.133971 | standard |
| 1.25262 | 0.391135 | standard |
| 1.25807 | 0.764173 | standard |
| 1.26362 | 0.391125 | standard |
| 3.28881 | 1.0 | standard |
| 4.16999 | 0.134483 | standard |
| 4.17544 | 0.385284 | standard |
| 4.18099 | 0.385286 | standard |
| 4.18644 | 0.134483 | standard |