Trigonelline
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00562 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 | |
| pKa | 2.78StrongestAcidic(HMDB00875) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-Methylnicotinate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 13 | 15 | 16 | 14 | 17 | |
|---|---|---|---|---|---|---|---|
| 11 | 4.444 | -12.5 | -12.5 | 0 | 0 | 0 | 0 |
| 12 | 0 | 4.444 | -12.5 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 4.444 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 8.842 | 8.448 | 4.092 | 0 |
| 16 | 0 | 0 | 0 | 0 | 8.834 | 9.965 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 8.084 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 9.125 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.774901 | 1.125e-06 | standard |
| 4.44404 | 1.0 | standard |
| 8.0662 | 0.0949858 | standard |
| 8.08293 | 0.122119 | standard |
| 8.0847 | 0.122459 | standard |
| 8.10116 | 0.0985418 | standard |
| 8.80671 | 0.0309118 | standard |
| 8.83099 | 0.250279 | standard |
| 8.84723 | 0.353424 | standard |
| 9.12464 | 0.333542 | standard |
| -0.998764 | 7.7125e-05 | standard |
| 4.44404 | 1.0 | standard |
| 7.88625 | 0.0652531 | standard |
| 8.06181 | 0.139449 | standard |
| 8.23578 | 0.147655 | standard |
| 8.76249 | 0.405857 | standard |
| 8.93733 | 0.287634 | standard |
| 9.12414 | 0.352885 | standard |
| -0.988251 | 3.4125e-05 | standard |
| 4.44404 | 1.0 | standard |
| 7.95677 | 0.0743471 | standard |
| 8.07374 | 0.146869 | standard |
| 8.19039 | 0.128865 | standard |
| 8.78531 | 0.377436 | standard |
| 8.9017 | 0.303469 | standard |
| 9.12456 | 0.341193 | standard |
| -0.977935 | 1.9125e-05 | standard |
| 4.44404 | 1.0 | standard |
| 7.99039 | 0.0795141 | standard |
| 8.07809 | 0.149084 | standard |
| 8.16573 | 0.120258 | standard |
| 8.7976 | 0.361872 | standard |
| 8.88496 | 0.314172 | standard |
| 9.12461 | 0.337547 | standard |
| -0.973274 | 1.5125e-05 | standard |
| 4.44404 | 1.0 | standard |
| 8.00138 | 0.0813201 | standard |
| 8.07936 | 0.1495 | standard |
| 8.15726 | 0.11755 | standard |
| 8.80189 | 0.356097 | standard |
| 8.87949 | 0.31829 | standard |
| 9.12462 | 0.336666 | standard |
| -0.961272 | 1.2125e-05 | standard |
| 4.44404 | 1.0 | standard |
| 8.00997 | 0.083079 | standard |
| 8.08024 | 0.149654 | standard |
| 8.15028 | 0.115391 | standard |
| 8.80532 | 0.350783 | standard |
| 8.87516 | 0.321941 | standard |
| 9.12463 | 0.336006 | standard |
| -0.886684 | 3.125e-06 | standard |
| 4.44404 | 1.0 | standard |
| 8.04786 | 0.0910083 | standard |
| 8.08295 | 0.143565 | standard |
| 8.11807 | 0.105021 | standard |
| 8.82152 | 0.314104 | standard |
| 8.85631 | 0.34077 | standard |
| 9.12464 | 0.334014 | standard |
| -0.526042 | 1.125e-06 | standard |
| 4.44404 | 1.0 | standard |
| 8.06014 | 0.0937956 | standard |
| 8.08354 | 0.133435 | standard |
| 8.10683 | 0.100633 | standard |
| 8.79747 | 0.0291694 | standard |
| 8.82728 | 0.282407 | standard |
| 8.85024 | 0.348962 | standard |
| 9.12464 | 0.333628 | standard |
| -0.775198 | 1.125e-06 | standard |
| 4.44404 | 1.0 | standard |
| 8.0661 | 0.0947144 | standard |
| 8.083 | 0.122071 | standard |
| 8.08471 | 0.122425 | standard |
| 8.10116 | 0.0985389 | standard |
| 8.80671 | 0.0308647 | standard |
| 8.83098 | 0.249955 | standard |
| 8.84723 | 0.353403 | standard |
| 9.12464 | 0.33332 | standard |
| 4.44404 | 1.0 | standard |
| 8.06978 | 0.0956397 | standard |
| 8.0819 | 0.114872 | standard |
| 8.08558 | 0.115292 | standard |
| 8.09768 | 0.0974509 | standard |
| 8.81236 | 0.0329862 | standard |
| 8.8298 | 0.219081 | standard |
| 8.83343 | 0.228721 | standard |
| 8.8454 | 0.35474 | standard |
| 9.12464 | 0.333457 | standard |
| 4.44404 | 1.0 | standard |
| 8.07216 | 0.0960058 | standard |
| 8.08165 | 0.109916 | standard |
| 8.08592 | 0.110389 | standard |
| 8.0954 | 0.096931 | standard |
| 8.81617 | 0.035333 | standard |
| 8.8304 | 0.198019 | standard |
| 8.83496 | 0.212687 | standard |
| 8.84427 | 0.352542 | standard |
| 9.12464 | 0.333413 | standard |
| 4.44404 | 1.0 | standard |
| 8.07384 | 0.0964074 | standard |
| 8.08172 | 0.108632 | standard |
| 8.08594 | 0.108641 | standard |
| 8.09381 | 0.0964378 | standard |
| 8.81886 | 0.0377217 | standard |
| 8.83101 | 0.187637 | standard |
| 8.836 | 0.20435 | standard |
| 8.84342 | 0.346725 | standard |
| 9.12464 | 0.333387 | standard |
| 4.44404 | 1.0 | standard |
| 8.07454 | 0.0966402 | standard |
| 8.08167 | 0.107934 | standard |
| 8.08589 | 0.107801 | standard |
| 8.09312 | 0.0964098 | standard |
| 8.81992 | 0.0388601 | standard |
| 8.83126 | 0.18359 | standard |
| 8.83634 | 0.201271 | standard |
| 8.84307 | 0.342181 | standard |
| 9.12464 | 0.33338 | standard |
| 4.44404 | 1.0 | standard |
| 8.07513 | 0.0966309 | standard |
| 8.08173 | 0.107262 | standard |
| 8.08592 | 0.107267 | standard |
| 8.09252 | 0.0966309 | standard |
| 8.82089 | 0.0399588 | standard |
| 8.83151 | 0.179625 | standard |
| 8.83679 | 0.199662 | standard |
| 8.84277 | 0.334736 | standard |
| 9.12464 | 0.333374 | standard |
| 4.44404 | 1.0 | standard |
| 8.07612 | 0.0964119 | standard |
| 8.08178 | 0.106316 | standard |
| 8.08587 | 0.106321 | standard |
| 8.09153 | 0.0964118 | standard |
| 8.82244 | 0.0421489 | standard |
| 8.83188 | 0.173849 | standard |
| 8.83736 | 0.198252 | standard |
| 8.8422 | 0.316316 | standard |
| 9.12464 | 0.333366 | standard |
| 4.44404 | 1.0 | standard |
| 8.07652 | 0.0963701 | standard |
| 8.08187 | 0.105911 | standard |
| 8.08589 | 0.10614 | standard |
| 8.09113 | 0.096676 | standard |
| 8.82312 | 0.0432138 | standard |
| 8.83206 | 0.171964 | standard |
| 8.83759 | 0.198358 | standard |
| 8.84197 | 0.302234 | standard |
| 9.12464 | 0.333301 | standard |
| 4.44404 | 1.0 | standard |
| 8.07691 | 0.0968354 | standard |
| 8.08185 | 0.105894 | standard |
| 8.0858 | 0.105648 | standard |
| 8.09084 | 0.0964455 | standard |
| 8.82371 | 0.044275 | standard |
| 8.83216 | 0.16935 | standard |
| 8.83782 | 0.198297 | standard |
| 8.84178 | 0.291456 | standard |
| 9.12464 | 0.333359 | standard |
| 4.44404 | 1.0 | standard |
| 8.0775 | 0.0969899 | standard |
| 8.08193 | 0.105596 | standard |
| 8.08572 | 0.105599 | standard |
| 8.09015 | 0.0969899 | standard |
| 8.82478 | 0.0462948 | standard |
| 8.83244 | 0.16644 | standard |
| 8.83838 | 0.20662 | standard |
| 8.84102 | 0.266297 | standard |
| 9.12464 | 0.333355 | standard |
| 4.44404 | 1.0 | standard |
| 8.07849 | 0.0974576 | standard |
| 8.0821 | 0.105115 | standard |
| 8.08565 | 0.10553 | standard |
| 8.08916 | 0.0980437 | standard |
| 8.82635 | 0.0498675 | standard |
| 8.83284 | 0.162237 | standard |
| 8.83959 | 0.2598 | standard |
| 8.84203 | 0.210172 | standard |
| 8.84841 | 0.0404381 | standard |
| 9.12464 | 0.333349 | standard |