Niacin
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01151 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) | |
| Note 1 | 11?12 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Nicotinate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 10 | 12 | 13 | |
|---|---|---|---|---|
| 11 | 8.594 | 5.002 | 0 | 0 |
| 10 | 0 | 7.505 | 7.809 | 0 |
| 12 | 0 | 0 | 8.236 | 0 |
| 13 | 0 | 0 | 0 | 8.926 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.991821 | 6.125e-06 | standard |
| 7.48919 | 0.317085 | standard |
| 7.50325 | 0.420671 | standard |
| 7.50672 | 0.426457 | standard |
| 7.51999 | 0.331254 | standard |
| 8.22633 | 0.552674 | standard |
| 8.24561 | 0.528201 | standard |
| 8.58777 | 0.590451 | standard |
| 8.59942 | 0.590455 | standard |
| 8.92587 | 1.0 | standard |
| -0.999855 | 0.000534125 | standard |
| 7.33904 | 0.239106 | standard |
| 7.51911 | 0.427158 | standard |
| 7.64304 | 0.425677 | standard |
| 8.15227 | 0.664954 | standard |
| 8.34608 | 0.478657 | standard |
| 8.53827 | 0.678664 | standard |
| 8.65395 | 0.588656 | standard |
| 8.92549 | 1.0 | standard |
| -0.996979 | 0.000242125 | standard |
| 7.39647 | 0.265161 | standard |
| 7.51565 | 0.429473 | standard |
| 7.60065 | 0.390697 | standard |
| 8.17726 | 0.626075 | standard |
| 8.30556 | 0.473175 | standard |
| 8.55614 | 0.639334 | standard |
| 8.63322 | 0.57482 | standard |
| 8.9258 | 1.0 | standard |
| -0.99936 | 0.000138125 | standard |
| 7.42449 | 0.278947 | standard |
| 7.51354 | 0.42965 | standard |
| 7.57796 | 0.373795 | standard |
| 8.19086 | 0.604817 | standard |
| 8.28707 | 0.488409 | standard |
| 8.5652 | 0.623988 | standard |
| 8.62319 | 0.578303 | standard |
| 8.92585 | 1.0 | standard |
| -0.996285 | 0.000109125 | standard |
| 7.4337 | 0.283699 | standard |
| 7.51256 | 0.429807 | standard |
| 7.57027 | 0.367961 | standard |
| 8.19553 | 0.597492 | standard |
| 8.28112 | 0.492793 | standard |
| 8.56824 | 0.619089 | standard |
| 8.61987 | 0.578353 | standard |
| 8.92586 | 1.0 | standard |
| -0.99073 | 8.8125e-05 | standard |
| 7.44106 | 0.287602 | standard |
| 7.51197 | 0.42928 | standard |
| 7.56401 | 0.363518 | standard |
| 8.19935 | 0.591668 | standard |
| 8.27638 | 0.496687 | standard |
| 8.57072 | 0.615414 | standard |
| 8.61722 | 0.578658 | standard |
| 8.92586 | 1.0 | standard |
| -0.969604 | 2.2125e-05 | standard |
| 7.47342 | 0.305437 | standard |
| 7.50858 | 0.426946 | standard |
| 7.53503 | 0.343521 | standard |
| 8.21712 | 0.565613 | standard |
| 8.25563 | 0.516939 | standard |
| 8.582 | 0.601039 | standard |
| 8.60531 | 0.582504 | standard |
| 8.92587 | 1.0 | standard |
| -0.963157 | 1.0125e-05 | standard |
| 7.48394 | 0.314717 | standard |
| 7.50746 | 0.426974 | standard |
| 7.52505 | 0.333618 | standard |
| 8.22324 | 0.556924 | standard |
| 8.24894 | 0.524359 | standard |
| 8.58582 | 0.590779 | standard |
| 8.60137 | 0.590788 | standard |
| 8.92587 | 1.0 | standard |
| -0.991226 | 6.125e-06 | standard |
| 7.48919 | 0.317128 | standard |
| 7.50326 | 0.420761 | standard |
| 7.50672 | 0.42654 | standard |
| 7.51999 | 0.331302 | standard |
| 8.22633 | 0.552702 | standard |
| 8.24561 | 0.528222 | standard |
| 8.58777 | 0.590503 | standard |
| 8.59942 | 0.590506 | standard |
| 8.92587 | 1.0 | standard |
| -0.985473 | 4.125e-06 | standard |
| 7.49233 | 0.318238 | standard |
| 7.50342 | 0.420431 | standard |
| 7.50638 | 0.425174 | standard |
| 7.51704 | 0.329578 | standard |
| 8.22819 | 0.55001 | standard |
| 8.24366 | 0.530404 | standard |
| 8.58887 | 0.590065 | standard |
| 8.59822 | 0.590067 | standard |
| 8.92587 | 1.0 | standard |
| -0.524951 | 2.125e-06 | standard |
| 7.49443 | 0.32431 | standard |
| 7.50347 | 0.424782 | standard |
| 7.50588 | 0.424782 | standard |
| 7.51493 | 0.324312 | standard |
| 8.22947 | 0.539979 | standard |
| 8.24239 | 0.539987 | standard |
| 8.58971 | 0.590304 | standard |
| 8.59748 | 0.590305 | standard |
| 8.92587 | 1.0 | standard |
| -0.815567 | 2.125e-06 | standard |
| 7.49596 | 0.32444 | standard |
| 7.50374 | 0.426078 | standard |
| 7.50572 | 0.426078 | standard |
| 7.5135 | 0.324441 | standard |
| 8.23045 | 0.540719 | standard |
| 8.24141 | 0.540724 | standard |
| 8.59027 | 0.590263 | standard |
| 8.59693 | 0.590264 | standard |
| 8.92587 | 1.0 | standard |
| -0.949667 | 2.125e-06 | standard |
| 7.49653 | 0.324481 | standard |
| 7.5037 | 0.423142 | standard |
| 7.50575 | 0.423142 | standard |
| 7.51293 | 0.324482 | standard |
| 8.23074 | 0.540376 | standard |
| 8.24102 | 0.540381 | standard |
| 8.59045 | 0.590716 | standard |
| 8.59664 | 0.590716 | standard |
| 8.92587 | 1.0 | standard |
| -0.0718681 | 1.125e-06 | standard |
| 7.497 | 0.323936 | standard |
| 7.50372 | 0.421042 | standard |
| 7.50574 | 0.421042 | standard |
| 7.51246 | 0.323937 | standard |
| 8.23103 | 0.539945 | standard |
| 8.24073 | 0.539948 | standard |
| 8.59063 | 0.590236 | standard |
| 8.59646 | 0.590236 | standard |
| 8.92587 | 1.0 | standard |
| -0.268555 | 1.125e-06 | standard |
| 7.49786 | 0.323936 | standard |
| 7.50383 | 0.421045 | standard |
| 7.50562 | 0.421046 | standard |
| 7.5116 | 0.323937 | standard |
| 8.23162 | 0.540794 | standard |
| 8.24014 | 0.540795 | standard |
| 8.59101 | 0.590215 | standard |
| 8.59619 | 0.590216 | standard |
| 8.92587 | 1.0 | standard |
| -0.36298 | 1.125e-06 | standard |
| 7.49824 | 0.324242 | standard |
| 7.50392 | 0.422983 | standard |
| 7.50553 | 0.422983 | standard |
| 7.51121 | 0.324242 | standard |
| 8.23182 | 0.540262 | standard |
| 8.23994 | 0.540264 | standard |
| 8.5911 | 0.590362 | standard |
| 8.596 | 0.590363 | standard |
| 8.92587 | 1.0 | standard |
| -0.454727 | 1.125e-06 | standard |
| 7.49863 | 0.325275 | standard |
| 7.50403 | 0.426154 | standard |
| 7.5054 | 0.425713 | standard |
| 7.51093 | 0.323166 | standard |
| 8.23201 | 0.540116 | standard |
| 8.23975 | 0.540118 | standard |
| 8.59118 | 0.588364 | standard |
| 8.59591 | 0.588365 | standard |
| 8.92587 | 1.0 | standard |
| -0.630287 | 1.125e-06 | standard |
| 7.49921 | 0.326101 | standard |
| 7.50401 | 0.423156 | standard |
| 7.50542 | 0.422598 | standard |
| 7.51036 | 0.323733 | standard |
| 8.23241 | 0.540978 | standard |
| 8.23935 | 0.54098 | standard |
| 8.59147 | 0.589568 | standard |
| 8.59573 | 0.589569 | standard |
| 8.92587 | 1.0 | standard |
| -0.951056 | 1.125e-06 | standard |
| 7.50007 | 0.32632 | standard |
| 7.50412 | 0.423215 | standard |
| 7.50531 | 0.422557 | standard |
| 7.5095 | 0.32352 | standard |
| 8.23289 | 0.539826 | standard |
| 8.23887 | 0.539827 | standard |
| 8.59174 | 0.589261 | standard |
| 8.59535 | 0.589261 | standard |
| 8.92587 | 1.0 | standard |