R-Lactate
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00805 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 | |
| pKa | 3.86 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (R)-Lactate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 7 | 8 | 9 | 10 | |
|---|---|---|---|---|
| 7 | 1.315 | -12.5 | -12.5 | 7.05 |
| 8 | 0 | 1.315 | -12.5 | 7.022 |
| 9 | 0 | 0 | 1.315 | 7.03 |
| 10 | 0 | 0 | 0 | 4.098 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.30621 | 1.00015 | standard |
| 1.32376 | 1.0001 | standard |
| 4.07172 | 0.0881308 | standard |
| 4.08932 | 0.251844 | standard |
| 4.1069 | 0.251939 | standard |
| 4.12443 | 0.0881729 | standard |
| 1.22461 | 0.879683 | standard |
| 1.39992 | 1.0 | standard |
| 3.84328 | 0.10133 | standard |
| 4.01717 | 0.233659 | standard |
| 4.19277 | 0.210037 | standard |
| 4.36935 | 0.07108 | standard |
| 1.25526 | 0.920784 | standard |
| 1.37229 | 1.00001 | standard |
| 3.92615 | 0.0963444 | standard |
| 4.04294 | 0.243416 | standard |
| 4.15997 | 0.225698 | standard |
| 4.27721 | 0.076034 | standard |
| 1.27039 | 0.942099 | standard |
| 1.35824 | 1.0 | standard |
| 3.96836 | 0.0941032 | standard |
| 4.0561 | 0.246535 | standard |
| 4.14396 | 0.234153 | standard |
| 4.23174 | 0.0788117 | standard |
| 1.27543 | 0.950057 | standard |
| 1.35349 | 1.0 | standard |
| 3.98263 | 0.093427 | standard |
| 4.0606 | 0.246875 | standard |
| 4.13866 | 0.237393 | standard |
| 4.21678 | 0.0798082 | standard |
| 1.27943 | 0.957873 | standard |
| 1.34969 | 1.00001 | standard |
| 3.99392 | 0.092959 | standard |
| 4.06418 | 0.246855 | standard |
| 4.13445 | 0.240687 | standard |
| 4.20469 | 0.080718 | standard |
| 1.29733 | 0.993533 | standard |
| 1.33245 | 1.0 | standard |
| 4.04565 | 0.0878878 | standard |
| 4.08079 | 0.247646 | standard |
| 4.11592 | 0.253356 | standard |
| 4.15109 | 0.0879719 | standard |
| 1.30322 | 1.00003 | standard |
| 1.32669 | 1.00003 | standard |
| 4.063 | 0.0881649 | standard |
| 4.08644 | 0.251634 | standard |
| 4.10987 | 0.251829 | standard |
| 4.13325 | 0.0881961 | standard |
| 1.30621 | 1.00015 | standard |
| 1.32376 | 1.0001 | standard |
| 4.07172 | 0.0881338 | standard |
| 4.08932 | 0.251846 | standard |
| 4.1069 | 0.25194 | standard |
| 4.12443 | 0.0881759 | standard |
| 1.30797 | 1.00001 | standard |
| 1.32202 | 0.999567 | standard |
| 4.07697 | 0.0880828 | standard |
| 4.09107 | 0.251954 | standard |
| 4.10511 | 0.251701 | standard |
| 4.11918 | 0.0881099 | standard |
| 1.30916 | 1.00001 | standard |
| 1.32085 | 1.00001 | standard |
| 4.08054 | 0.0881662 | standard |
| 4.09219 | 0.251888 | standard |
| 4.10392 | 0.252068 | standard |
| 4.11561 | 0.0881341 | standard |
| 1.30995 | 1.00001 | standard |
| 1.32003 | 0.99898 | standard |
| 4.08301 | 0.0881681 | standard |
| 4.09302 | 0.252128 | standard |
| 4.10306 | 0.251853 | standard |
| 4.11314 | 0.0880948 | standard |
| 1.31032 | 0.999017 | standard |
| 1.31966 | 1.00001 | standard |
| 4.084 | 0.0881371 | standard |
| 4.09335 | 0.251759 | standard |
| 4.10273 | 0.252064 | standard |
| 4.11205 | 0.0881763 | standard |
| 1.31062 | 0.99888 | standard |
| 1.31937 | 1.00001 | standard |
| 4.0849 | 0.0881452 | standard |
| 4.09365 | 0.251715 | standard |
| 4.10244 | 0.252029 | standard |
| 4.11125 | 0.0880618 | standard |
| 1.31111 | 0.998308 | standard |
| 1.31887 | 1.00001 | standard |
| 4.08628 | 0.0880689 | standard |
| 4.09411 | 0.251992 | standard |
| 4.10194 | 0.251992 | standard |
| 4.10977 | 0.0880689 | standard |
| 1.31134 | 1.00001 | standard |
| 1.31867 | 1.00001 | standard |
| 4.08698 | 0.0881824 | standard |
| 4.09431 | 0.251979 | standard |
| 4.10174 | 0.251941 | standard |
| 4.10917 | 0.0880338 | standard |
| 1.3115 | 1.00082 | standard |
| 1.31851 | 1.00082 | standard |
| 4.08747 | 0.088351 | standard |
| 4.09451 | 0.25277 | standard |
| 4.10154 | 0.25277 | standard |
| 4.10858 | 0.088351 | standard |
| 1.31183 | 1.00001 | standard |
| 1.31818 | 1.00001 | standard |
| 4.08846 | 0.0881684 | standard |
| 4.0948 | 0.251958 | standard |
| 4.10125 | 0.251958 | standard |
| 4.10759 | 0.0881684 | standard |
| 1.31233 | 1.00001 | standard |
| 1.31768 | 1.00001 | standard |
| 4.08995 | 0.0881905 | standard |
| 4.0953 | 0.25194 | standard |
| 4.10075 | 0.25194 | standard |
| 4.1061 | 0.0881905 | standard |