Prephenic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01566 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+ | |
| Note 1 | somewhat broad. |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Prephenate | Solute | Saturated1 |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 17 | 19 | 20 | 18 | 23 | 21 | 22 | |
|---|---|---|---|---|---|---|---|
| 17 | 5.927 | 10.4 | 0 | 0 | 3.055 | 0 | 0 |
| 19 | 0 | 6.025 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 6.024 | 10.4 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 5.926 | 3.102 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 4.513 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 3.131 | -12.4 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 3.131 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.380638 | standard |
| 5.9137 | 0.368121 | standard |
| 5.93715 | 0.553761 | standard |
| 6.01332 | 0.66193 | standard |
| 6.03889 | 0.427011 | standard |
| 3.13121 | 0.558766 | standard |
| 4.51362 | 0.227071 | standard |
| 5.9785 | 1.0 | standard |
| 3.13121 | 0.597116 | standard |
| 4.51327 | 0.238662 | standard |
| 5.98028 | 1.0 | standard |
| 3.13121 | 0.660175 | standard |
| 4.51292 | 0.261741 | standard |
| 5.98203 | 1.0 | standard |
| 3.13121 | 0.70821 | standard |
| 4.51295 | 0.281634 | standard |
| 5.9832 | 1.0 | standard |
| 3.13121 | 0.768481 | standard |
| 4.5129 | 0.304323 | standard |
| 5.98556 | 1.0 | standard |
| 3.13121 | 1.0 | standard |
| 4.51307 | 0.38458 | standard |
| 5.8995 | 0.307942 | standard |
| 5.94716 | 0.686866 | standard |
| 6.00486 | 0.810911 | standard |
| 6.05567 | 0.345495 | standard |
| 3.13121 | 1.0 | standard |
| 4.51309 | 0.382037 | standard |
| 5.90897 | 0.345324 | standard |
| 5.94047 | 0.593702 | standard |
| 6.01028 | 0.709663 | standard |
| 6.04422 | 0.397556 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.380678 | standard |
| 5.9137 | 0.368168 | standard |
| 5.93715 | 0.553876 | standard |
| 6.01332 | 0.661994 | standard |
| 6.03889 | 0.427015 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.379903 | standard |
| 5.91634 | 0.38424 | standard |
| 5.9351 | 0.531683 | standard |
| 6.01535 | 0.632488 | standard |
| 6.03576 | 0.44541 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.379908 | standard |
| 5.9181 | 0.393348 | standard |
| 5.93375 | 0.516718 | standard |
| 6.01674 | 0.611319 | standard |
| 6.03372 | 0.456481 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.378986 | standard |
| 5.91933 | 0.401653 | standard |
| 5.93274 | 0.505752 | standard |
| 6.01778 | 0.594712 | standard |
| 6.03234 | 0.462018 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.378752 | standard |
| 5.91978 | 0.406305 | standard |
| 5.93235 | 0.504191 | standard |
| 6.01817 | 0.587295 | standard |
| 6.03178 | 0.464764 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.379675 | standard |
| 5.92025 | 0.407545 | standard |
| 5.93203 | 0.500334 | standard |
| 6.01857 | 0.580617 | standard |
| 6.03129 | 0.466374 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.378653 | standard |
| 5.92095 | 0.410714 | standard |
| 5.93147 | 0.492934 | standard |
| 6.01916 | 0.567698 | standard |
| 6.03051 | 0.467234 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.379352 | standard |
| 5.9213 | 0.411993 | standard |
| 5.93119 | 0.49188 | standard |
| 6.01946 | 0.562337 | standard |
| 6.03011 | 0.467936 | standard |
| 3.13121 | 1.0 | standard |
| 4.51311 | 0.379363 | standard |
| 5.92152 | 0.415168 | standard |
| 5.93093 | 0.486434 | standard |
| 6.01966 | 0.556264 | standard |
| 6.02982 | 0.467119 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.377424 | standard |
| 5.922 | 0.41666 | standard |
| 5.93055 | 0.486639 | standard |
| 6.02016 | 0.545589 | standard |
| 6.02932 | 0.46586 | standard |
| 3.13121 | 1.0 | standard |
| 4.51312 | 0.38062 | standard |
| 5.92261 | 0.420725 | standard |
| 5.92998 | 0.48104 | standard |
| 6.02077 | 0.523997 | standard |
| 6.02852 | 0.458761 | standard |