Nicotinamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01182 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Nicotinamide | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 12 | 13 | 11 | |
|---|---|---|---|---|
| 10 | 7.567 | 5.066 | 0 | 8.034 |
| 12 | 0 | 8.686 | 1.387 | 1.567 |
| 13 | 0 | 0 | 8.894 | 2.291 |
| 11 | 0 | 0 | 0 | 8.211 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.712513 | 2.125e-06 | standard |
| 7.55077 | 0.487123 | standard |
| 7.56342 | 0.533833 | standard |
| 7.57073 | 0.560793 | standard |
| 7.58346 | 0.516854 | standard |
| 8.20076 | 0.552944 | standard |
| 8.21675 | 0.386599 | standard |
| 8.22072 | 0.519728 | standard |
| 8.67965 | 0.662188 | standard |
| 8.69218 | 0.657673 | standard |
| 8.89398 | 1.00004 | standard |
| 7.38721 | 0.314589 | standard |
| 7.51012 | 0.411438 | standard |
| 7.58728 | 0.577917 | standard |
| 7.70978 | 0.687548 | standard |
| 8.12371 | 0.69221 | standard |
| 8.16746 | 0.526753 | standard |
| 8.2828 | 0.270784 | standard |
| 8.32573 | 0.399295 | standard |
| 8.36714 | 0.302417 | standard |
| 8.62729 | 0.71139 | standard |
| 8.74936 | 0.643257 | standard |
| 8.8569 | 0.911237 | standard |
| 8.89656 | 1.0 | standard |
| -0.996682 | 8.8125e-05 | standard |
| 7.45048 | 0.372312 | standard |
| 7.53399 | 0.465556 | standard |
| 7.58393 | 0.580649 | standard |
| 7.66717 | 0.632715 | standard |
| 8.1498 | 0.641391 | standard |
| 8.17811 | 0.487109 | standard |
| 8.28408 | 0.439312 | standard |
| 8.31067 | 0.326057 | standard |
| 8.64569 | 0.698546 | standard |
| 8.72814 | 0.628683 | standard |
| 8.87099 | 0.851477 | standard |
| 8.89526 | 1.0 | standard |
| -0.994995 | 5.0125e-05 | standard |
| 7.48102 | 0.402679 | standard |
| 7.54408 | 0.489179 | standard |
| 7.58108 | 0.576422 | standard |
| 7.64398 | 0.600633 | standard |
| 8.16395 | 0.613413 | standard |
| 8.18472 | 0.465693 | standard |
| 8.26445 | 0.460524 | standard |
| 8.28369 | 0.340246 | standard |
| 8.65538 | 0.689076 | standard |
| 8.71761 | 0.6313 | standard |
| 8.89472 | 1.0 | standard |
| -0.97734 | 3.9125e-05 | standard |
| 7.49102 | 0.413016 | standard |
| 7.54715 | 0.496565 | standard |
| 7.57995 | 0.574371 | standard |
| 7.63596 | 0.589797 | standard |
| 8.1688 | 0.604565 | standard |
| 8.18701 | 0.459308 | standard |
| 8.25813 | 0.468207 | standard |
| 8.65865 | 0.686014 | standard |
| 8.71411 | 0.633427 | standard |
| 8.89455 | 1.0 | standard |
| -0.987358 | 3.2125e-05 | standard |
| 7.49899 | 0.420723 | standard |
| 7.54959 | 0.501528 | standard |
| 7.57902 | 0.571623 | standard |
| 7.62952 | 0.57999 | standard |
| 8.17277 | 0.597709 | standard |
| 8.18901 | 0.452724 | standard |
| 8.25307 | 0.473712 | standard |
| 8.66134 | 0.681936 | standard |
| 8.71127 | 0.633784 | standard |
| 8.89447 | 1.0 | standard |
| -0.936277 | 8.125e-06 | standard |
| 7.53384 | 0.458601 | standard |
| 7.55923 | 0.52436 | standard |
| 7.57384 | 0.559554 | standard |
| 7.59921 | 0.538847 | standard |
| 8.1911 | 0.560636 | standard |
| 8.23114 | 0.498638 | standard |
| 8.67352 | 0.668542 | standard |
| 8.69857 | 0.643524 | standard |
| 8.89436 | 1.0 | standard |
| -0.983589 | 4.125e-06 | standard |
| 7.54513 | 0.478419 | standard |
| 7.56206 | 0.525152 | standard |
| 7.5718 | 0.561075 | standard |
| 7.58871 | 0.518208 | standard |
| 8.19748 | 0.553146 | standard |
| 8.22418 | 0.511511 | standard |
| 8.67759 | 0.653555 | standard |
| 8.69428 | 0.656404 | standard |
| 8.89418 | 1.00002 | standard |
| -0.712017 | 2.125e-06 | standard |
| 7.55077 | 0.487041 | standard |
| 7.56342 | 0.533768 | standard |
| 7.57073 | 0.560732 | standard |
| 7.58346 | 0.516776 | standard |
| 8.2007 | 0.547284 | standard |
| 8.21676 | 0.386562 | standard |
| 8.22072 | 0.519679 | standard |
| 8.67965 | 0.662153 | standard |
| 8.69218 | 0.657638 | standard |
| 8.89398 | 1.00004 | standard |
| -0.116304 | 1.125e-06 | standard |
| 7.55404 | 0.49541 | standard |
| 7.56425 | 0.54307 | standard |
| 7.57004 | 0.565297 | standard |
| 7.58024 | 0.519444 | standard |
| 8.2027 | 0.551224 | standard |
| 8.21547 | 0.392326 | standard |
| 8.21871 | 0.525748 | standard |
| 8.68093 | 0.665393 | standard |
| 8.69095 | 0.665407 | standard |
| 8.89398 | 1.00005 | standard |
| -0.448975 | 1.125e-06 | standard |
| 7.55632 | 0.488912 | standard |
| 7.56478 | 0.535108 | standard |
| 7.56965 | 0.553111 | standard |
| 7.57811 | 0.508848 | standard |
| 8.20403 | 0.543624 | standard |
| 8.21464 | 0.385597 | standard |
| 8.21737 | 0.522533 | standard |
| 8.68177 | 0.655119 | standard |
| 8.69013 | 0.654261 | standard |
| 8.89402 | 1.0 | standard |
| -0.735127 | 1.125e-06 | standard |
| 7.55791 | 0.500035 | standard |
| 7.56517 | 0.547283 | standard |
| 7.56926 | 0.547284 | standard |
| 7.57653 | 0.500035 | standard |
| 8.2049 | 0.536013 | standard |
| 8.20714 | 0.395277 | standard |
| 8.21413 | 0.395277 | standard |
| 8.21637 | 0.536013 | standard |
| 8.68237 | 0.659363 | standard |
| 8.68948 | 0.661541 | standard |
| 8.89398 | 1.00013 | standard |
| -0.874782 | 1.125e-06 | standard |
| 7.5585 | 0.496843 | standard |
| 7.56527 | 0.542009 | standard |
| 7.56916 | 0.542009 | standard |
| 7.57593 | 0.496843 | standard |
| 8.2053 | 0.526946 | standard |
| 8.21597 | 0.526946 | standard |
| 8.68255 | 0.654384 | standard |
| 8.68928 | 0.652179 | standard |
| 8.89389 | 1.00013 | standard |
| -0.99936 | 1.125e-06 | standard |
| 7.55909 | 0.49836 | standard |
| 7.56536 | 0.542328 | standard |
| 7.56907 | 0.541936 | standard |
| 7.57544 | 0.497679 | standard |
| 8.20565 | 0.531353 | standard |
| 8.21563 | 0.531352 | standard |
| 8.68281 | 0.657367 | standard |
| 8.68903 | 0.653002 | standard |
| 8.89398 | 1.00023 | standard |
| 7.55999 | 0.497284 | standard |
| 7.56566 | 0.543417 | standard |
| 7.56887 | 0.543417 | standard |
| 7.57454 | 0.497284 | standard |
| 8.2062 | 0.533076 | standard |
| 8.21329 | 0.391697 | standard |
| 8.2151 | 0.532748 | standard |
| 8.68308 | 0.654545 | standard |
| 8.68869 | 0.648672 | standard |
| 8.89389 | 1.00018 | standard |
| 7.56038 | 0.491933 | standard |
| 7.56576 | 0.538309 | standard |
| 7.56877 | 0.538309 | standard |
| 7.57415 | 0.491933 | standard |
| 8.20637 | 0.520737 | standard |
| 8.20812 | 0.386684 | standard |
| 8.21484 | 0.533005 | standard |
| 8.6833 | 0.649486 | standard |
| 8.68854 | 0.651636 | standard |
| 8.89398 | 1.00037 | standard |
| 7.56068 | 0.498194 | standard |
| 7.56575 | 0.543487 | standard |
| 7.56868 | 0.543487 | standard |
| 7.57375 | 0.498194 | standard |
| 8.20663 | 0.534944 | standard |
| 8.21464 | 0.534944 | standard |
| 8.68338 | 0.652832 | standard |
| 8.68839 | 0.652834 | standard |
| 8.89398 | 1.0003 | standard |
| 7.56127 | 0.49642 | standard |
| 7.56595 | 0.542694 | standard |
| 7.56858 | 0.543215 | standard |
| 7.57316 | 0.497345 | standard |
| 8.20698 | 0.536334 | standard |
| 8.20846 | 0.38948 | standard |
| 8.21424 | 0.526503 | standard |
| 8.68363 | 0.656583 | standard |
| 8.68821 | 0.651984 | standard |
| 8.89393 | 1.0 | standard |
| 7.56226 | 0.503156 | standard |
| 7.56615 | 0.54914 | standard |
| 7.56838 | 0.54914 | standard |
| 7.57227 | 0.503156 | standard |
| 8.20753 | 0.546508 | standard |
| 8.2137 | 0.528947 | standard |
| 8.68397 | 0.665041 | standard |
| 8.68785 | 0.661108 | standard |
| 8.89398 | 1.00052 | standard |