6-Aminopenicillanic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00780 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 | |
| Note 1 | 21?23 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (+)-6-aminopenicillanic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 15 | 16 | 17 | 22 | 23 | 21 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 1.516 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 1.516 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 1.516 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 4.168 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 4.582 | 4.167 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 5.495 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 1.612 | -12.5 | -12.5 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.612 | -12.5 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.612 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.999665 | standard |
| 4.1676 | 0.327902 | standard |
| 4.57777 | 0.173194 | standard |
| 4.58604 | 0.173194 | standard |
| 5.49068 | 0.173187 | standard |
| 5.49896 | 0.173187 | standard |
| 1.51615 | 1.0 | standard |
| 1.61138 | 0.999345 | standard |
| 4.16761 | 0.309804 | standard |
| 4.52726 | 0.148201 | standard |
| 4.63073 | 0.180625 | standard |
| 5.44598 | 0.179777 | standard |
| 5.54944 | 0.146717 | standard |
| 1.51584 | 0.999765 | standard |
| 1.61169 | 1.0 | standard |
| 4.1676 | 0.3194 | standard |
| 4.54615 | 0.157719 | standard |
| 4.61514 | 0.180363 | standard |
| 5.46158 | 0.17994 | standard |
| 5.53056 | 0.157107 | standard |
| 1.51578 | 0.999414 | standard |
| 1.61174 | 1.0 | standard |
| 4.1676 | 0.323007 | standard |
| 4.55531 | 0.162159 | standard |
| 4.60705 | 0.179427 | standard |
| 5.46967 | 0.179176 | standard |
| 5.52141 | 0.161828 | standard |
| 1.51577 | 0.999038 | standard |
| 1.61175 | 1.0 | standard |
| 4.1676 | 0.323966 | standard |
| 4.55836 | 0.163538 | standard |
| 4.60439 | 0.178956 | standard |
| 5.47243 | 0.178789 | standard |
| 5.51836 | 0.163318 | standard |
| 1.51577 | 0.999902 | standard |
| 1.61176 | 1.0 | standard |
| 4.1676 | 0.324845 | standard |
| 4.56073 | 0.16473 | standard |
| 4.60212 | 0.178657 | standard |
| 5.4746 | 0.178492 | standard |
| 5.516 | 0.164523 | standard |
| 1.51576 | 0.999709 | standard |
| 1.61177 | 1.0 | standard |
| 4.1676 | 0.327224 | standard |
| 4.57146 | 0.169337 | standard |
| 4.59216 | 0.176375 | standard |
| 5.48456 | 0.176331 | standard |
| 5.50526 | 0.169288 | standard |
| 1.51576 | 0.999956 | standard |
| 1.61177 | 1.0 | standard |
| 4.1676 | 0.327717 | standard |
| 4.57501 | 0.173101 | standard |
| 4.5888 | 0.173099 | standard |
| 5.48802 | 0.173079 | standard |
| 5.50181 | 0.173079 | standard |
| 1.51576 | 0.999575 | standard |
| 1.61177 | 1.0 | standard |
| 4.1676 | 0.327814 | standard |
| 4.57668 | 0.173145 | standard |
| 4.58703 | 0.173145 | standard |
| 5.48969 | 0.173133 | standard |
| 5.50004 | 0.173133 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.999501 | standard |
| 4.1676 | 0.327875 | standard |
| 4.57777 | 0.173175 | standard |
| 4.58604 | 0.173174 | standard |
| 5.49068 | 0.173167 | standard |
| 5.49896 | 0.173167 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.999053 | standard |
| 4.1676 | 0.327841 | standard |
| 4.57846 | 0.173155 | standard |
| 4.58535 | 0.173155 | standard |
| 5.49137 | 0.17315 | standard |
| 5.49827 | 0.17315 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.999463 | standard |
| 4.1676 | 0.327932 | standard |
| 4.57895 | 0.173202 | standard |
| 4.58486 | 0.173202 | standard |
| 5.49186 | 0.173198 | standard |
| 5.49777 | 0.173198 | standard |
| 1.51576 | 0.999829 | standard |
| 1.61177 | 1.0 | standard |
| 4.1676 | 0.328 | standard |
| 4.57915 | 0.173238 | standard |
| 4.58466 | 0.173238 | standard |
| 5.49206 | 0.173235 | standard |
| 5.49758 | 0.173235 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.996845 | standard |
| 4.1676 | 0.327518 | standard |
| 4.57934 | 0.173152 | standard |
| 4.58447 | 0.173151 | standard |
| 5.49225 | 0.173149 | standard |
| 5.49738 | 0.173149 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.999207 | standard |
| 4.1676 | 0.327916 | standard |
| 4.57964 | 0.173448 | standard |
| 4.58417 | 0.173448 | standard |
| 5.49255 | 0.173446 | standard |
| 5.49708 | 0.173446 | standard |
| 1.51576 | 0.999414 | standard |
| 1.61177 | 1.0 | standard |
| 4.1676 | 0.327954 | standard |
| 4.57974 | 0.173297 | standard |
| 4.58407 | 0.173297 | standard |
| 5.49265 | 0.173295 | standard |
| 5.49698 | 0.173295 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.999451 | standard |
| 4.1676 | 0.327963 | standard |
| 4.57984 | 0.173218 | standard |
| 4.58397 | 0.173217 | standard |
| 5.49275 | 0.173216 | standard |
| 5.49689 | 0.173216 | standard |
| 1.51576 | 1.0 | standard |
| 1.61177 | 0.997298 | standard |
| 4.1676 | 0.327616 | standard |
| 4.58003 | 0.173118 | standard |
| 4.58378 | 0.173118 | standard |
| 5.49294 | 0.173116 | standard |
| 5.49669 | 0.173116 | standard |
| 1.51576 | 0.999628 | standard |
| 1.61177 | 1.0 | standard |
| 4.1676 | 0.328005 | standard |
| 4.58033 | 0.173409 | standard |
| 4.58348 | 0.173409 | standard |
| 5.49324 | 0.173408 | standard |
| 5.49639 | 0.173408 | standard |