Dehydro-proline
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01448 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3,4-dehydro-d/l-proline | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 12 | 13 | 9 | 10 | |
|---|---|---|---|---|---|
| 11 | 4.239 | -15.334 | 3.046 | 0 | 0 |
| 12 | 0 | 4.124 | 0 | 0 | 0 |
| 13 | 0 | 0 | 4.886 | 2.249 | 2.276 |
| 9 | 0 | 0 | 0 | 5.948 | 6.186 |
| 10 | 0 | 0 | 0 | 0 | 5.967 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.10145 | 0.320602 | standard |
| 4.13972 | 0.594614 | standard |
| 4.22189 | 0.439166 | standard |
| 4.22465 | 0.438889 | standard |
| 4.25988 | 0.240422 | standard |
| 4.88556 | 0.593048 | standard |
| 5.95712 | 1.0 | standard |
| 4.17774 | 1.0 | standard |
| 4.60239 | 0.0725671 | standard |
| 4.88775 | 0.414181 | standard |
| 5.95326 | 0.941111 | standard |
| 3.92395 | 0.0564581 | standard |
| 4.17584 | 1.0 | standard |
| 4.45758 | 0.0580341 | standard |
| 4.88606 | 0.435353 | standard |
| 5.95539 | 0.99502 | standard |
| 3.97761 | 0.0712351 | standard |
| 4.17384 | 0.893171 | standard |
| 4.39529 | 0.0654821 | standard |
| 4.88551 | 0.434419 | standard |
| 5.95626 | 1.0 | standard |
| 3.99596 | 0.0788611 | standard |
| 4.17141 | 0.820666 | standard |
| 4.37515 | 0.0706001 | standard |
| 4.88537 | 0.434974 | standard |
| 5.95645 | 1.0 | standard |
| 4.01059 | 0.086729 | standard |
| 4.16721 | 0.74981 | standard |
| 4.35928 | 0.0759831 | standard |
| 4.88502 | 0.434312 | standard |
| 5.95674 | 1.0 | standard |
| 4.07396 | 0.163612 | standard |
| 4.15047 | 0.533218 | standard |
| 4.21006 | 0.409613 | standard |
| 4.29174 | 0.129196 | standard |
| 4.8855 | 0.445097 | standard |
| 5.95712 | 1.0 | standard |
| 4.09281 | 0.23353 | standard |
| 4.14379 | 0.526579 | standard |
| 4.21743 | 0.39377 | standard |
| 4.26838 | 0.177542 | standard |
| 4.88556 | 0.491988 | standard |
| 5.95706 | 1.00001 | standard |
| 4.1014 | 0.320403 | standard |
| 4.13972 | 0.594508 | standard |
| 4.22189 | 0.439147 | standard |
| 4.22464 | 0.438865 | standard |
| 4.26008 | 0.241698 | standard |
| 4.88556 | 0.593013 | standard |
| 5.95712 | 1.0 | standard |
| 4.10639 | 0.449643 | standard |
| 4.13699 | 0.739644 | standard |
| 4.22497 | 0.545727 | standard |
| 4.22718 | 0.546158 | standard |
| 4.25522 | 0.333953 | standard |
| 4.25771 | 0.331918 | standard |
| 4.88552 | 0.772999 | standard |
| 5.95402 | 1.00001 | standard |
| 5.96005 | 0.996174 | standard |
| 4.10951 | 0.544072 | standard |
| 4.13501 | 0.82489 | standard |
| 4.22718 | 0.608473 | standard |
| 4.229 | 0.609492 | standard |
| 4.25227 | 0.402932 | standard |
| 4.2544 | 0.400267 | standard |
| 4.88553 | 0.888314 | standard |
| 5.95212 | 1.0 | standard |
| 5.96213 | 1.00002 | standard |
| 4.11168 | 0.606134 | standard |
| 4.13357 | 0.866799 | standard |
| 4.22873 | 0.638177 | standard |
| 4.23034 | 0.639657 | standard |
| 4.25037 | 0.451522 | standard |
| 4.88553 | 0.956806 | standard |
| 5.95108 | 0.991386 | standard |
| 5.96312 | 1.00003 | standard |
| 4.11257 | 0.632342 | standard |
| 4.13298 | 0.883173 | standard |
| 4.22921 | 0.643659 | standard |
| 4.23101 | 0.645674 | standard |
| 4.24943 | 0.466672 | standard |
| 4.2512 | 0.463375 | standard |
| 4.88553 | 0.980992 | standard |
| 5.9508 | 1.00001 | standard |
| 5.96345 | 0.999955 | standard |
| 4.11327 | 0.650503 | standard |
| 4.13243 | 0.889779 | standard |
| 4.2299 | 0.652205 | standard |
| 4.23144 | 0.654203 | standard |
| 4.24881 | 0.482297 | standard |
| 4.25024 | 0.479214 | standard |
| 4.88557 | 1.00002 | standard |
| 5.95052 | 0.994232 | standard |
| 5.96371 | 0.984048 | standard |
| 4.11455 | 0.665687 | standard |
| 4.13154 | 0.879502 | standard |
| 4.23083 | 0.642568 | standard |
| 4.23227 | 0.644863 | standard |
| 4.24769 | 0.491681 | standard |
| 4.2491 | 0.488362 | standard |
| 4.88557 | 1.00002 | standard |
| 5.95019 | 0.961416 | standard |
| 5.96405 | 0.949104 | standard |
| 4.11505 | 0.671435 | standard |
| 4.13115 | 0.874236 | standard |
| 4.23131 | 0.640737 | standard |
| 4.2326 | 0.642979 | standard |
| 4.24727 | 0.497165 | standard |
| 4.24849 | 0.49402 | standard |
| 4.88554 | 1.00001 | standard |
| 5.94999 | 0.944723 | standard |
| 5.96426 | 0.931953 | standard |
| 4.11544 | 0.676079 | standard |
| 4.1308 | 0.869204 | standard |
| 4.23157 | 0.631086 | standard |
| 4.233 | 0.63379 | standard |
| 4.24687 | 0.503612 | standard |
| 4.88558 | 1.00002 | standard |
| 5.94993 | 0.940131 | standard |
| 5.96433 | 0.929349 | standard |
| 4.11624 | 0.680915 | standard |
| 4.1302 | 0.853771 | standard |
| 4.23231 | 0.621943 | standard |
| 4.23355 | 0.624678 | standard |
| 4.24604 | 0.501514 | standard |
| 4.24725 | 0.497912 | standard |
| 4.88553 | 1.00001 | standard |
| 5.94583 | 0.63374 | standard |
| 5.94971 | 0.913879 | standard |
| 5.96453 | 0.899816 | standard |
| 5.96849 | 0.631162 | standard |
| 4.11742 | 0.693375 | standard |
| 4.12921 | 0.840188 | standard |
| 4.23324 | 0.608167 | standard |
| 4.23438 | 0.611293 | standard |
| 4.24492 | 0.507331 | standard |
| 4.24605 | 0.503429 | standard |
| 4.88557 | 1.00007 | standard |
| 5.94596 | 0.643485 | standard |
| 5.94934 | 0.867871 | standard |
| 5.9649 | 0.867825 | standard |
| 5.96829 | 0.643392 | standard |