L-lactic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00736 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 | |
| pKa | 3.86 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Lactic Acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 0.1% |
Spin System Matrix
| 7 | 8 | 9 | 10 | |
|---|---|---|---|---|
| 7 | 1.318 | -12.5 | -12.5 | 6.945 |
| 8 | 0 | 1.318 | -12.5 | 6.945 |
| 9 | 0 | 0 | 1.318 | 6.945 |
| 10 | 0 | 0 | 0 | 4.101 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.31084 | 1.0 | standard |
| 1.32472 | 1.0 | standard |
| 4.08022 | 0.0849463 | standard |
| 4.09414 | 0.247635 | standard |
| 4.10803 | 0.250295 | standard |
| 4.12188 | 0.0849783 | standard |
| 1.22859 | 0.865334 | standard |
| 1.40172 | 1.0 | standard |
| 3.84924 | 0.101255 | standard |
| 4.01861 | 0.215606 | standard |
| 4.19244 | 0.193707 | standard |
| 4.36902 | 0.0702994 | standard |
| 1.25878 | 0.921625 | standard |
| 1.37441 | 1.0 | standard |
| 3.93116 | 0.0952533 | standard |
| 4.04597 | 0.231145 | standard |
| 4.16169 | 0.216005 | standard |
| 4.27808 | 0.0746553 | standard |
| 1.27373 | 0.938585 | standard |
| 1.36049 | 1.00003 | standard |
| 3.97291 | 0.0918133 | standard |
| 4.05946 | 0.234761 | standard |
| 4.14619 | 0.225857 | standard |
| 4.23315 | 0.0764863 | standard |
| 1.27869 | 0.954084 | standard |
| 1.35581 | 1.00003 | standard |
| 3.9869 | 0.0915023 | standard |
| 4.06393 | 0.239121 | standard |
| 4.14105 | 0.229648 | standard |
| 4.21827 | 0.0777823 | standard |
| 1.28267 | 0.955753 | standard |
| 1.35207 | 1.00002 | standard |
| 3.99811 | 0.0903763 | standard |
| 4.06753 | 0.237418 | standard |
| 4.13692 | 0.234377 | standard |
| 4.20647 | 0.0781113 | standard |
| 1.30033 | 0.993873 | standard |
| 1.33504 | 1.0 | standard |
| 4.04928 | 0.0849043 | standard |
| 4.08391 | 0.243608 | standard |
| 4.1187 | 0.251252 | standard |
| 4.15341 | 0.0849333 | standard |
| 1.30618 | 0.999913 | standard |
| 1.32929 | 1.0 | standard |
| 4.06644 | 0.0850733 | standard |
| 4.08954 | 0.247316 | standard |
| 4.11272 | 0.250445 | standard |
| 4.13586 | 0.0850803 | standard |
| 1.30908 | 1.00027 | standard |
| 1.32644 | 1.00027 | standard |
| 4.07507 | 0.0850783 | standard |
| 4.09239 | 0.249976 | standard |
| 4.10974 | 0.249973 | standard |
| 4.12713 | 0.0850633 | standard |
| 1.31084 | 1.0 | standard |
| 1.32472 | 1.0 | standard |
| 4.08022 | 0.0849223 | standard |
| 4.09414 | 0.244236 | standard |
| 4.10803 | 0.250272 | standard |
| 4.12188 | 0.0849713 | standard |
| 1.31201 | 1.00059 | standard |
| 1.32356 | 1.00059 | standard |
| 4.08369 | 0.0851993 | standard |
| 4.09523 | 0.250755 | standard |
| 4.10683 | 0.250758 | standard |
| 4.11841 | 0.0851883 | standard |
| 1.31282 | 1.0 | standard |
| 1.32274 | 1.0 | standard |
| 4.08617 | 0.0849953 | standard |
| 4.09602 | 0.249484 | standard |
| 4.10594 | 0.249905 | standard |
| 4.11593 | 0.0849463 | standard |
| 1.31314 | 0.996905 | standard |
| 1.32244 | 1.0 | standard |
| 4.08717 | 0.0849883 | standard |
| 4.09639 | 0.250725 | standard |
| 4.10564 | 0.248338 | standard |
| 4.11493 | 0.0849533 | standard |
| 1.31342 | 1.0 | standard |
| 1.32215 | 1.0 | standard |
| 4.08796 | 0.0849543 | standard |
| 4.09669 | 0.25031 | standard |
| 4.10535 | 0.249684 | standard |
| 4.11404 | 0.0849713 | standard |
| 1.31391 | 1.0 | standard |
| 1.32165 | 1.0 | standard |
| 4.08945 | 0.0849573 | standard |
| 4.09718 | 0.249285 | standard |
| 4.10485 | 0.249401 | standard |
| 4.11255 | 0.0849813 | standard |
| 1.31411 | 1.0 | standard |
| 1.32145 | 1.0 | standard |
| 4.09004 | 0.0849623 | standard |
| 4.09738 | 0.250699 | standard |
| 4.10465 | 0.249256 | standard |
| 4.11196 | 0.0849803 | standard |
| 1.31431 | 1.0 | standard |
| 1.32125 | 0.994726 | standard |
| 4.09054 | 0.0849483 | standard |
| 4.09751 | 0.249016 | standard |
| 4.10445 | 0.244101 | standard |
| 4.11146 | 0.0849053 | standard |
| 1.31461 | 1.0 | standard |
| 1.32096 | 1.0 | standard |
| 4.09153 | 0.0849613 | standard |
| 4.09788 | 0.250764 | standard |
| 4.10412 | 0.250764 | standard |
| 4.11047 | 0.0849613 | standard |
| 1.3151 | 1.0 | standard |
| 1.32046 | 1.0 | standard |
| 4.09302 | 0.0850103 | standard |
| 4.0983 | 0.247302 | standard |
| 4.10363 | 0.250732 | standard |
| 4.10898 | 0.0849653 | standard |