Ala-Ala
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00850 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 | |
| Note 1 | 18?19 | |
| Note 2 | 12,13,14?15,16,17 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Ala-Ala | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | 18 | 19 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|---|---|
| 12 | 1.348 | -12.5 | -12.5 | 7.233 | 0 | 0 | 0 | 0 |
| 13 | 0 | 1.348 | -12.5 | 7.233 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 1.348 | 7.233 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 4.007 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 4.133 | 7.1 | 7.1 | 7.1 |
| 15 | 0 | 0 | 0 | 0 | 0 | 1.519 | -12.5 | -12.5 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 1.519 | -12.5 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.519 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.34078 | 0.998285 | standard |
| 1.35519 | 0.99842 | standard |
| 1.5116 | 0.999852 | standard |
| 1.52579 | 1.00004 | standard |
| 3.98563 | 0.0893098 | standard |
| 4.00002 | 0.25159 | standard |
| 4.01449 | 0.2521 | standard |
| 4.02891 | 0.0896982 | standard |
| 4.11219 | 0.0900497 | standard |
| 4.12638 | 0.251774 | standard |
| 4.14055 | 0.251962 | standard |
| 4.15477 | 0.089844 | standard |
| 1.25516 | 0.489694 | standard |
| 1.43155 | 1.0 | standard |
| 1.60393 | 0.560712 | standard |
| 3.74666 | 0.060133 | standard |
| 3.92293 | 0.148957 | standard |
| 4.05795 | 0.16482 | standard |
| 4.09768 | 0.158521 | standard |
| 4.23017 | 0.128671 | standard |
| 4.40709 | 0.0423251 | standard |
| 1.28657 | 0.828497 | standard |
| 1.40766 | 1.0 | standard |
| 1.45732 | 0.939786 | standard |
| 1.57637 | 0.900591 | standard |
| 3.83101 | 0.0903485 | standard |
| 3.95362 | 0.287825 | standard |
| 4.07481 | 0.405168 | standard |
| 4.19498 | 0.267644 | standard |
| 4.31435 | 0.0724805 | standard |
| 1.30213 | 0.923608 | standard |
| 1.39244 | 1.0 | standard |
| 1.47361 | 0.951768 | standard |
| 1.56224 | 0.974621 | standard |
| 3.87425 | 0.0938866 | standard |
| 3.96464 | 0.250728 | standard |
| 4.00167 | 0.141542 | standard |
| 4.05531 | 0.271214 | standard |
| 4.09059 | 0.275878 | standard |
| 4.14712 | 0.133255 | standard |
| 4.17954 | 0.244591 | standard |
| 4.26849 | 0.0823191 | standard |
| 1.3073 | 0.941557 | standard |
| 1.38754 | 1.0 | standard |
| 1.47872 | 0.959055 | standard |
| 1.55747 | 0.984429 | standard |
| 3.8888 | 0.092803 | standard |
| 3.96899 | 0.248788 | standard |
| 4.01868 | 0.142941 | standard |
| 4.04912 | 0.26562 | standard |
| 4.09572 | 0.269218 | standard |
| 4.12792 | 0.133042 | standard |
| 4.1744 | 0.244418 | standard |
| 4.25326 | 0.0841617 | standard |
| 1.31143 | 0.960274 | standard |
| 1.38364 | 1.0 | standard |
| 1.48276 | 0.971847 | standard |
| 1.55363 | 0.991669 | standard |
| 3.90038 | 0.0922122 | standard |
| 3.97256 | 0.246984 | standard |
| 4.04417 | 0.282948 | standard |
| 4.09986 | 0.278011 | standard |
| 4.17023 | 0.248602 | standard |
| 4.24109 | 0.086839 | standard |
| 1.32983 | 0.997189 | standard |
| 1.36594 | 0.999663 | standard |
| 1.50088 | 0.99969 | standard |
| 1.53629 | 1.0 | standard |
| 3.95345 | 0.0899254 | standard |
| 3.98951 | 0.251093 | standard |
| 4.02569 | 0.253246 | standard |
| 4.06197 | 0.100689 | standard |
| 4.08042 | 0.100847 | standard |
| 4.11607 | 0.251868 | standard |
| 4.15155 | 0.252386 | standard |
| 4.18695 | 0.0903262 | standard |
| 1.33595 | 0.99826 | standard |
| 1.36002 | 0.998692 | standard |
| 1.50685 | 0.999728 | standard |
| 1.53044 | 1.0 | standard |
| 3.97127 | 0.0893014 | standard |
| 3.99533 | 0.250756 | standard |
| 4.01941 | 0.251956 | standard |
| 4.04347 | 0.0908714 | standard |
| 4.09813 | 0.0906719 | standard |
| 4.12179 | 0.251617 | standard |
| 4.14537 | 0.251759 | standard |
| 4.16903 | 0.0898622 | standard |
| 1.33895 | 0.999362 | standard |
| 1.35702 | 0.999986 | standard |
| 1.50982 | 1.00002 | standard |
| 1.52755 | 0.999807 | standard |
| 3.98018 | 0.0894603 | standard |
| 3.99827 | 0.252101 | standard |
| 4.0163 | 0.251238 | standard |
| 4.03436 | 0.0898726 | standard |
| 4.10695 | 0.0902629 | standard |
| 4.12463 | 0.252033 | standard |
| 4.14237 | 0.252296 | standard |
| 4.16012 | 0.089964 | standard |
| 1.34078 | 0.99866 | standard |
| 1.35519 | 0.998894 | standard |
| 1.5116 | 0.998892 | standard |
| 1.52579 | 1.00004 | standard |
| 3.98563 | 0.0895976 | standard |
| 4.00002 | 0.250792 | standard |
| 4.01449 | 0.251665 | standard |
| 4.02891 | 0.0897592 | standard |
| 4.11219 | 0.0899997 | standard |
| 4.12638 | 0.250721 | standard |
| 4.14055 | 0.252173 | standard |
| 4.15477 | 0.089723 | standard |
| 1.34199 | 0.998856 | standard |
| 1.354 | 0.999173 | standard |
| 1.51279 | 1.00002 | standard |
| 1.5246 | 0.99957 | standard |
| 3.9892 | 0.0895405 | standard |
| 4.00121 | 0.251019 | standard |
| 4.0133 | 0.251409 | standard |
| 4.02534 | 0.089604 | standard |
| 4.11576 | 0.089893 | standard |
| 4.12757 | 0.251382 | standard |
| 4.13936 | 0.251887 | standard |
| 4.15121 | 0.0897949 | standard |
| 1.34286 | 0.998571 | standard |
| 1.35318 | 1.0 | standard |
| 1.51361 | 0.999651 | standard |
| 1.52378 | 1.00002 | standard |
| 3.99177 | 0.0890194 | standard |
| 4.0021 | 0.25115 | standard |
| 4.01241 | 0.252055 | standard |
| 4.02277 | 0.0895729 | standard |
| 4.11823 | 0.0899461 | standard |
| 4.12836 | 0.252572 | standard |
| 4.13854 | 0.25143 | standard |
| 4.14863 | 0.0899064 | standard |
| 1.34318 | 0.999054 | standard |
| 1.35279 | 0.999131 | standard |
| 1.51398 | 0.999704 | standard |
| 1.52341 | 1.00012 | standard |
| 3.99276 | 0.0890711 | standard |
| 4.0024 | 0.250414 | standard |
| 4.01208 | 0.251631 | standard |
| 4.02168 | 0.0891366 | standard |
| 4.11922 | 0.0897585 | standard |
| 4.12873 | 0.25133 | standard |
| 4.13817 | 0.251058 | standard |
| 4.14764 | 0.0896129 | standard |
| 1.34348 | 0.998986 | standard |
| 1.35249 | 0.998815 | standard |
| 1.51428 | 1.00002 | standard |
| 1.52312 | 0.999282 | standard |
| 3.99365 | 0.0893762 | standard |
| 4.00269 | 0.251149 | standard |
| 4.01178 | 0.251258 | standard |
| 4.02079 | 0.0895153 | standard |
| 4.12012 | 0.0896884 | standard |
| 4.12902 | 0.251138 | standard |
| 4.13788 | 0.250873 | standard |
| 4.14675 | 0.0896639 | standard |
| 1.34397 | 0.99897 | standard |
| 1.352 | 0.998987 | standard |
| 1.51477 | 1.00002 | standard |
| 1.52262 | 0.999144 | standard |
| 3.99524 | 0.0893794 | standard |
| 4.00326 | 0.251702 | standard |
| 4.01128 | 0.251685 | standard |
| 4.0193 | 0.0895033 | standard |
| 4.1216 | 0.0897276 | standard |
| 4.12952 | 0.251939 | standard |
| 4.13738 | 0.251858 | standard |
| 4.14527 | 0.0895292 | standard |
| 1.34417 | 0.998019 | standard |
| 1.3518 | 0.998473 | standard |
| 1.51497 | 0.999254 | standard |
| 1.5224 | 1.00002 | standard |
| 3.99583 | 0.0894211 | standard |
| 4.00345 | 0.251849 | standard |
| 4.01102 | 0.251417 | standard |
| 4.01861 | 0.0895065 | standard |
| 4.12219 | 0.0896273 | standard |
| 4.12972 | 0.250992 | standard |
| 4.13715 | 0.251971 | standard |
| 4.14467 | 0.0896484 | standard |
| 1.34437 | 0.999352 | standard |
| 1.3516 | 0.999781 | standard |
| 1.51517 | 1.00002 | standard |
| 1.52222 | 0.99804 | standard |
| 3.99643 | 0.0892194 | standard |
| 4.00365 | 0.251833 | standard |
| 4.01082 | 0.2508 | standard |
| 4.01811 | 0.0891075 | standard |
| 4.12279 | 0.0897026 | standard |
| 4.12992 | 0.251377 | standard |
| 4.13695 | 0.251461 | standard |
| 4.14408 | 0.0896677 | standard |
| 1.34474 | 0.997001 | standard |
| 1.3513 | 0.999498 | standard |
| 1.51547 | 0.999828 | standard |
| 1.5219 | 1.00002 | standard |
| 3.99742 | 0.0893028 | standard |
| 4.00395 | 0.250573 | standard |
| 4.01049 | 0.25097 | standard |
| 4.01712 | 0.0891444 | standard |
| 4.12378 | 0.0898134 | standard |
| 4.13021 | 0.25216 | standard |
| 4.13665 | 0.251839 | standard |
| 4.14309 | 0.0897914 | standard |
| 1.34526 | 0.998315 | standard |
| 1.35081 | 0.99897 | standard |
| 1.51596 | 1.00002 | standard |
| 1.52141 | 0.999785 | standard |
| 3.9989 | 0.0893366 | standard |
| 4.00444 | 0.251451 | standard |
| 4.00999 | 0.251458 | standard |
| 4.01554 | 0.0890467 | standard |
| 4.12527 | 0.0896815 | standard |
| 4.13071 | 0.252193 | standard |
| 4.13616 | 0.252389 | standard |
| 4.1416 | 0.0897765 | standard |