D-saccharate
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01557 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 | |
| Note 1 | 16,18?15,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| D-Glucarate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 16 | 15 | 17 | 18 | |
|---|---|---|---|---|
| 16 | 4.064 | 4.518 | 0 | 3.033 |
| 15 | 0 | 3.931 | 4.442 | 0 |
| 17 | 0 | 0 | 4.113 | 0 |
| 18 | 0 | 0 | 0 | 4.134 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.91955 | 0.387794 | standard |
| 3.93065 | 0.827944 | standard |
| 3.94176 | 0.502361 | standard |
| 4.05455 | 0.467843 | standard |
| 4.06222 | 0.641714 | standard |
| 4.07319 | 0.482265 | standard |
| 4.10777 | 0.905469 | standard |
| 4.11881 | 0.848664 | standard |
| 4.13015 | 1.00017 | standard |
| 4.1376 | 0.817807 | standard |
| 4.00162 | 0.659017 | standard |
| 4.07154 | 1.0 | standard |
| 3.84939 | 0.105594 | standard |
| 3.9152 | 0.270731 | standard |
| 3.98813 | 0.486991 | standard |
| 4.05948 | 0.659632 | standard |
| 4.08764 | 0.844462 | standard |
| 4.11756 | 1.0 | standard |
| 4.15409 | 0.54717 | standard |
| 3.86946 | 0.142308 | standard |
| 3.92133 | 0.388616 | standard |
| 3.97349 | 0.457252 | standard |
| 4.02144 | 0.375108 | standard |
| 4.05751 | 0.593878 | standard |
| 4.09304 | 0.90346 | standard |
| 4.11912 | 1.0 | standard |
| 4.14245 | 0.673738 | standard |
| 3.87651 | 0.162325 | standard |
| 3.92326 | 0.441487 | standard |
| 3.97023 | 0.469318 | standard |
| 4.02523 | 0.368847 | standard |
| 4.05779 | 0.589839 | standard |
| 4.09534 | 0.981589 | standard |
| 4.12156 | 1.0 | standard |
| 3.88224 | 0.165883 | standard |
| 3.92471 | 0.451947 | standard |
| 3.96732 | 0.441507 | standard |
| 4.02879 | 0.340963 | standard |
| 4.05809 | 0.547028 | standard |
| 4.09622 | 1.00001 | standard |
| 4.12296 | 0.949317 | standard |
| 3.90744 | 0.200711 | standard |
| 3.92945 | 0.476322 | standard |
| 3.9515 | 0.333984 | standard |
| 4.04554 | 0.283922 | standard |
| 4.06061 | 0.416388 | standard |
| 4.08256 | 0.332231 | standard |
| 4.10281 | 0.600451 | standard |
| 4.12616 | 1.00001 | standard |
| 4.14163 | 0.468194 | standard |
| 3.91561 | 0.337149 | standard |
| 3.93031 | 0.746475 | standard |
| 3.94512 | 0.47485 | standard |
| 4.05148 | 0.427273 | standard |
| 4.06172 | 0.602334 | standard |
| 4.0763 | 0.45159 | standard |
| 4.1061 | 0.850461 | standard |
| 4.12098 | 0.847362 | standard |
| 4.129 | 1.00003 | standard |
| 4.13892 | 0.732452 | standard |
| 3.91955 | 0.387768 | standard |
| 3.93065 | 0.827886 | standard |
| 3.94176 | 0.502361 | standard |
| 4.05455 | 0.467845 | standard |
| 4.06222 | 0.641756 | standard |
| 4.07319 | 0.482267 | standard |
| 4.10777 | 0.905437 | standard |
| 4.11881 | 0.848632 | standard |
| 4.13015 | 1.00017 | standard |
| 4.1376 | 0.81777 | standard |
| 3.92192 | 0.413181 | standard |
| 3.9308 | 0.862617 | standard |
| 3.93973 | 0.508335 | standard |
| 4.05641 | 0.483564 | standard |
| 4.06259 | 0.654317 | standard |
| 4.07132 | 0.49445 | standard |
| 4.10881 | 0.922428 | standard |
| 4.11765 | 0.86123 | standard |
| 4.13085 | 1.0004 | standard |
| 4.13678 | 0.859179 | standard |
| 3.92345 | 0.428481 | standard |
| 3.9309 | 0.880609 | standard |
| 3.93835 | 0.509582 | standard |
| 4.05758 | 0.491812 | standard |
| 4.06276 | 0.659174 | standard |
| 4.06454 | 0.595001 | standard |
| 4.07004 | 0.500413 | standard |
| 4.1095 | 0.929128 | standard |
| 4.1169 | 0.872583 | standard |
| 4.13134 | 1.00054 | standard |
| 4.13625 | 0.883706 | standard |
| 3.92453 | 0.440877 | standard |
| 3.9309 | 0.895056 | standard |
| 3.93726 | 0.511494 | standard |
| 4.05846 | 0.498389 | standard |
| 4.06295 | 0.667351 | standard |
| 4.06442 | 0.613122 | standard |
| 4.06915 | 0.50566 | standard |
| 4.10999 | 0.936212 | standard |
| 4.11631 | 0.884674 | standard |
| 4.13163 | 1.00055 | standard |
| 4.13591 | 0.900788 | standard |
| 3.92503 | 0.444786 | standard |
| 3.931 | 0.899673 | standard |
| 3.93687 | 0.512329 | standard |
| 4.05886 | 0.500589 | standard |
| 4.06303 | 0.664937 | standard |
| 4.06451 | 0.613082 | standard |
| 4.06876 | 0.509698 | standard |
| 4.11019 | 0.937271 | standard |
| 4.11611 | 0.888255 | standard |
| 4.13173 | 1.00058 | standard |
| 4.13572 | 0.907581 | standard |
| 3.92542 | 0.448148 | standard |
| 3.931 | 0.90168 | standard |
| 3.93657 | 0.510406 | standard |
| 4.05915 | 0.502815 | standard |
| 4.06302 | 0.662386 | standard |
| 4.06445 | 0.611704 | standard |
| 4.06847 | 0.508801 | standard |
| 4.11039 | 0.937478 | standard |
| 4.11591 | 0.890831 | standard |
| 4.13193 | 1.00063 | standard |
| 4.13562 | 0.913889 | standard |
| 3.92601 | 0.454376 | standard |
| 3.931 | 0.908151 | standard |
| 3.93598 | 0.510162 | standard |
| 4.05964 | 0.505553 | standard |
| 4.0631 | 0.662321 | standard |
| 4.0644 | 0.616413 | standard |
| 4.06798 | 0.510893 | standard |
| 4.11068 | 0.940134 | standard |
| 4.11562 | 0.897639 | standard |
| 4.13212 | 1.00064 | standard |
| 4.13543 | 0.923346 | standard |
| 3.92631 | 0.459247 | standard |
| 3.931 | 0.914277 | standard |
| 3.93568 | 0.512418 | standard |
| 4.05994 | 0.510367 | standard |
| 4.06323 | 0.680261 | standard |
| 4.06423 | 0.640549 | standard |
| 4.06778 | 0.512304 | standard |
| 4.11078 | 0.943215 | standard |
| 4.11552 | 0.902449 | standard |
| 4.13212 | 1.00057 | standard |
| 4.13534 | 0.926666 | standard |
| 3.9265 | 0.460152 | standard |
| 3.931 | 0.914309 | standard |
| 3.93549 | 0.510722 | standard |
| 4.06013 | 0.511632 | standard |
| 4.0632 | 0.669681 | standard |
| 4.06431 | 0.627952 | standard |
| 4.06758 | 0.512828 | standard |
| 4.11098 | 0.945326 | standard |
| 4.11532 | 0.90643 | standard |
| 4.13222 | 1.00062 | standard |
| 4.13524 | 0.930683 | standard |
| 3.927 | 0.463078 | standard |
| 3.931 | 0.912572 | standard |
| 3.93509 | 0.506978 | standard |
| 4.06042 | 0.508017 | standard |
| 4.06331 | 0.675237 | standard |
| 4.0642 | 0.6414 | standard |
| 4.06719 | 0.512419 | standard |
| 4.11118 | 0.940527 | standard |
| 4.11512 | 0.904959 | standard |
| 4.13242 | 1.00079 | standard |
| 4.13504 | 0.9382 | standard |
| 3.92759 | 0.475942 | standard |
| 3.93104 | 0.921679 | standard |
| 3.9345 | 0.498706 | standard |
| 4.06091 | 0.509936 | standard |
| 4.06339 | 0.675778 | standard |
| 4.06414 | 0.646749 | standard |
| 4.0667 | 0.513716 | standard |
| 4.11147 | 0.927108 | standard |
| 4.11483 | 0.927879 | standard |
| 4.13261 | 1.00079 | standard |
| 4.13485 | 0.9476 | standard |