Khellin
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01459 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| khellin | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 1% |
Spin System Matrix
| 20 | 21 | 22 | 31 | 23 | 24 | 25 | 30 | 29 | 26 | 27 | 28 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 2.421 | -14.9 | -14.9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 2.421 | -14.9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 2.421 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 31 | 0 | 0 | 0 | 7.279 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 4.205 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 4.205 | -11.5 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 4.205 | 0 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.644 | 2.17 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.031 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.068 | -11.5 | -11.5 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.068 | -11.5 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.068 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.42093 | 0.999379 | standard |
| 4.06772 | 0.999954 | standard |
| 4.2049 | 1.0 | standard |
| 7.02918 | 0.119204 | standard |
| 7.03344 | 0.119205 | standard |
| 7.27918 | 0.214895 | standard |
| 7.64196 | 0.1192 | standard |
| 7.64621 | 0.1192 | standard |
| 2.42093 | 0.992391 | standard |
| 4.06773 | 1.0 | standard |
| 4.20489 | 0.999866 | standard |
| 7.00387 | 0.111437 | standard |
| 7.05677 | 0.128712 | standard |
| 7.27917 | 0.215454 | standard |
| 7.61876 | 0.12782 | standard |
| 7.67164 | 0.110911 | standard |
| 2.42093 | 0.99746 | standard |
| 4.06772 | 1.0 | standard |
| 4.2049 | 0.999757 | standard |
| 7.01317 | 0.114009 | standard |
| 7.04848 | 0.125388 | standard |
| 7.27918 | 0.215257 | standard |
| 7.62692 | 0.125023 | standard |
| 7.66223 | 0.113752 | standard |
| 2.42093 | 0.998144 | standard |
| 4.06772 | 0.999242 | standard |
| 4.2049 | 1.0 | standard |
| 7.01779 | 0.115239 | standard |
| 7.0443 | 0.123733 | standard |
| 7.27918 | 0.215069 | standard |
| 7.6311 | 0.123536 | standard |
| 7.65761 | 0.115088 | standard |
| 2.42093 | 0.998384 | standard |
| 4.06772 | 0.999253 | standard |
| 4.2049 | 1.0 | standard |
| 7.01933 | 0.115722 | standard |
| 7.04284 | 0.123258 | standard |
| 7.27918 | 0.21503 | standard |
| 7.63256 | 0.123105 | standard |
| 7.65606 | 0.1156 | standard |
| 2.42093 | 0.998654 | standard |
| 4.06772 | 0.999708 | standard |
| 4.2049 | 1.0 | standard |
| 7.02059 | 0.116059 | standard |
| 7.04178 | 0.122838 | standard |
| 7.27918 | 0.215041 | standard |
| 7.63372 | 0.122716 | standard |
| 7.65491 | 0.115959 | standard |
| 2.42093 | 0.999199 | standard |
| 4.06772 | 1.0 | standard |
| 4.2049 | 0.999259 | standard |
| 7.02599 | 0.11941 | standard |
| 7.03653 | 0.119414 | standard |
| 7.27918 | 0.214896 | standard |
| 7.63886 | 0.119385 | standard |
| 7.6494 | 0.119384 | standard |
| 2.42093 | 0.99935 | standard |
| 4.06772 | 0.998781 | standard |
| 4.2049 | 1.0 | standard |
| 7.02783 | 0.11957 | standard |
| 7.03479 | 0.119571 | standard |
| 7.27918 | 0.214835 | standard |
| 7.6406 | 0.119258 | standard |
| 7.64767 | 0.119257 | standard |
| 2.42093 | 1.0 | standard |
| 4.06772 | 0.998815 | standard |
| 4.2049 | 0.99999 | standard |
| 7.0287 | 0.119583 | standard |
| 7.03392 | 0.119584 | standard |
| 7.27918 | 0.214867 | standard |
| 7.64147 | 0.119178 | standard |
| 7.6468 | 0.119177 | standard |
| 2.42093 | 0.999487 | standard |
| 4.06772 | 1.0 | standard |
| 4.2049 | 0.999862 | standard |
| 7.02918 | 0.119198 | standard |
| 7.03344 | 0.119198 | standard |
| 7.27918 | 0.214896 | standard |
| 7.64196 | 0.119194 | standard |
| 7.64621 | 0.119194 | standard |
| 2.42093 | 1.0 | standard |
| 4.06772 | 0.999331 | standard |
| 4.2049 | 0.998768 | standard |
| 7.02957 | 0.119546 | standard |
| 7.03305 | 0.119547 | standard |
| 7.27918 | 0.214801 | standard |
| 7.64235 | 0.119543 | standard |
| 7.64582 | 0.119543 | standard |
| 2.42093 | 1.0 | standard |
| 4.06772 | 0.999512 | standard |
| 4.2049 | 0.999579 | standard |
| 7.02986 | 0.119482 | standard |
| 7.03286 | 0.119482 | standard |
| 7.27918 | 0.214868 | standard |
| 7.64264 | 0.11948 | standard |
| 7.64563 | 0.11948 | standard |
| 2.42093 | 0.99955 | standard |
| 4.06772 | 0.999446 | standard |
| 4.2049 | 1.0 | standard |
| 7.02996 | 0.119427 | standard |
| 7.03276 | 0.119427 | standard |
| 7.27918 | 0.21486 | standard |
| 7.64273 | 0.119425 | standard |
| 7.64554 | 0.119425 | standard |
| 2.42093 | 1.0 | standard |
| 4.06772 | 0.999952 | standard |
| 4.2049 | 0.998983 | standard |
| 7.02995 | 0.118798 | standard |
| 7.03267 | 0.118798 | standard |
| 7.27918 | 0.214854 | standard |
| 7.64283 | 0.119574 | standard |
| 7.64544 | 0.119574 | standard |
| 2.42093 | 1.0 | standard |
| 4.06772 | 0.999499 | standard |
| 4.2049 | 0.99983 | standard |
| 7.03015 | 0.11959 | standard |
| 7.03247 | 0.11959 | standard |
| 7.27918 | 0.21488 | standard |
| 7.64293 | 0.119589 | standard |
| 7.64524 | 0.119589 | standard |
| 2.42093 | 0.999614 | standard |
| 4.06772 | 0.999696 | standard |
| 4.2049 | 1.0 | standard |
| 7.03025 | 0.119338 | standard |
| 7.03247 | 0.119338 | standard |
| 7.27918 | 0.214878 | standard |
| 7.64302 | 0.119336 | standard |
| 7.64525 | 0.119336 | standard |
| 2.42093 | 1.0 | standard |
| 4.06772 | 0.998807 | standard |
| 4.2049 | 0.999821 | standard |
| 7.03025 | 0.119163 | standard |
| 7.03238 | 0.119163 | standard |
| 7.27918 | 0.214828 | standard |
| 7.64302 | 0.119162 | standard |
| 7.64515 | 0.119162 | standard |
| 2.42093 | 0.999742 | standard |
| 4.06772 | 1.0 | standard |
| 4.2049 | 0.999627 | standard |
| 7.03034 | 0.119193 | standard |
| 7.03228 | 0.119193 | standard |
| 7.27918 | 0.21488 | standard |
| 7.64312 | 0.119192 | standard |
| 7.64505 | 0.119192 | standard |
| 2.42093 | 0.999925 | standard |
| 4.06772 | 1.0 | standard |
| 4.2049 | 0.99972 | standard |
| 7.03054 | 0.119107 | standard |
| 7.03218 | 0.119107 | standard |
| 7.27918 | 0.214898 | standard |
| 7.64331 | 0.119106 | standard |
| 7.64496 | 0.119106 | standard |