Methylmalonic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.06749 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) | |
| pKa | 3.07 | |
| pKa | 5.76 | |
| Note 1 | Assigned but | |
| Note 2 | Methine exchanged with Deuterium | |
| Note 3 | need new spectrum |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methylmalonic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | |
|---|---|---|---|---|
| 9 | 1.224 | -12.5 | -12.5 | 6.8 |
| 10 | 0 | 1.224 | -12.5 | 6.8 |
| 11 | 0 | 0 | 1.224 | 6.8 |
| 12 | 0 | 0 | 0 | 3.155 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.21674 | 1.00023 | standard |
| 1.23032 | 1.00023 | standard |
| 3.13468 | 0.0861535 | standard |
| 3.14824 | 0.244247 | standard |
| 3.16189 | 0.251147 | standard |
| 3.17544 | 0.0862096 | standard |
| 1.13553 | 0.815378 | standard |
| 1.30443 | 1.0 | standard |
| 2.91227 | 0.1082 | standard |
| 3.07562 | 0.212498 | standard |
| 3.24587 | 0.182839 | standard |
| 3.42014 | 0.065288 | standard |
| 1.16539 | 0.882561 | standard |
| 1.27846 | 1.00001 | standard |
| 2.99031 | 0.0993636 | standard |
| 3.10203 | 0.226878 | standard |
| 3.21539 | 0.205158 | standard |
| 3.32962 | 0.0708556 | standard |
| 1.1802 | 0.915326 | standard |
| 1.26509 | 1.00001 | standard |
| 3.03047 | 0.0955155 | standard |
| 3.11499 | 0.235016 | standard |
| 3.19991 | 0.21959 | standard |
| 3.28509 | 0.0741169 | standard |
| 1.1851 | 0.923161 | standard |
| 1.26058 | 1.00001 | standard |
| 3.04396 | 0.0943846 | standard |
| 3.11921 | 0.238329 | standard |
| 3.19472 | 0.222903 | standard |
| 3.27042 | 0.0753116 | standard |
| 1.18901 | 0.933526 | standard |
| 1.25691 | 1.00002 | standard |
| 3.05486 | 0.0933554 | standard |
| 3.12267 | 0.240474 | standard |
| 3.19064 | 0.227466 | standard |
| 3.25873 | 0.0761956 | standard |
| 1.2064 | 0.982107 | standard |
| 1.24041 | 1.0 | standard |
| 3.10444 | 0.0856996 | standard |
| 3.13845 | 0.246444 | standard |
| 3.17245 | 0.245457 | standard |
| 3.20637 | 0.0857096 | standard |
| 1.21218 | 0.995874 | standard |
| 1.23483 | 1.00013 | standard |
| 3.1212 | 0.0861555 | standard |
| 3.14383 | 0.247124 | standard |
| 3.16655 | 0.251307 | standard |
| 3.18922 | 0.0861836 | standard |
| 1.21503 | 0.999864 | standard |
| 1.23201 | 1.00014 | standard |
| 3.12963 | 0.0862075 | standard |
| 3.14665 | 0.249821 | standard |
| 3.1636 | 0.250843 | standard |
| 3.18059 | 0.0862286 | standard |
| 1.21674 | 1.00023 | standard |
| 1.23032 | 1.00023 | standard |
| 3.13468 | 0.0861985 | standard |
| 3.1483 | 0.251238 | standard |
| 3.16189 | 0.251246 | standard |
| 3.17544 | 0.0862306 | standard |
| 1.21788 | 0.998805 | standard |
| 1.22921 | 1.0 | standard |
| 3.13805 | 0.0861065 | standard |
| 3.14939 | 0.250203 | standard |
| 3.1607 | 0.250862 | standard |
| 3.17207 | 0.0860945 | standard |
| 1.2187 | 0.996648 | standard |
| 1.22841 | 1.0 | standard |
| 3.14043 | 0.0862455 | standard |
| 3.15018 | 0.250944 | standard |
| 3.1599 | 0.251191 | standard |
| 3.16959 | 0.0862916 | standard |
| 1.21902 | 1.00065 | standard |
| 1.22809 | 0.999369 | standard |
| 3.14143 | 0.0863466 | standard |
| 3.15048 | 0.251286 | standard |
| 3.15957 | 0.251247 | standard |
| 3.16859 | 0.0863656 | standard |
| 1.21929 | 1.0 | standard |
| 1.22782 | 0.999997 | standard |
| 3.14232 | 0.0861516 | standard |
| 3.15078 | 0.2506 | standard |
| 3.15927 | 0.251233 | standard |
| 3.1678 | 0.0861015 | standard |
| 1.21979 | 1.0 | standard |
| 1.22732 | 1.0 | standard |
| 3.14371 | 0.0861256 | standard |
| 3.15124 | 0.250918 | standard |
| 3.15878 | 0.251218 | standard |
| 3.16631 | 0.0861276 | standard |
| 1.21999 | 1.0 | standard |
| 1.22712 | 0.998524 | standard |
| 3.1443 | 0.0861226 | standard |
| 3.15144 | 0.250663 | standard |
| 3.15858 | 0.250992 | standard |
| 3.16572 | 0.0861256 | standard |
| 1.22018 | 0.999894 | standard |
| 1.22693 | 1.0 | standard |
| 3.1448 | 0.0860605 | standard |
| 3.15164 | 0.251175 | standard |
| 3.15841 | 0.250188 | standard |
| 3.16522 | 0.0860926 | standard |
| 1.22048 | 1.0 | standard |
| 1.22663 | 1.0 | standard |
| 3.14569 | 0.0860405 | standard |
| 3.15194 | 0.251197 | standard |
| 3.15808 | 0.251224 | standard |
| 3.16423 | 0.0861436 | standard |
| 1.22098 | 1.0 | standard |
| 1.22616 | 0.994357 | standard |
| 3.14718 | 0.0861256 | standard |
| 3.15237 | 0.247526 | standard |
| 3.15759 | 0.251138 | standard |
| 3.16284 | 0.0860606 | standard |