Phenylacetylglycine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01164 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) | |
| Note 1 | Processed by Lillie Talon |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| phenylacetylglycine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 7.348 | 7.48 | 7.281 | 1.378 | 1.341 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.405 | 1.512 | 8.039 | 0.525 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.405 | 0.519 | 7.772 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.34 | 1.556 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.34 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.735 | -0.424 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.735 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.656 | -13.795 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.656 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.995242 | standard |
| 7.33164 | 0.327819 | standard |
| 7.34764 | 0.537732 | standard |
| 7.35831 | 0.153808 | standard |
| 7.3914 | 0.289888 | standard |
| 7.40588 | 0.270757 | standard |
| 7.42101 | 0.108592 | standard |
| 3.65698 | 0.503184 | standard |
| 3.73417 | 0.503101 | standard |
| 7.36725 | 1.0 | standard |
| 3.65644 | 0.531842 | standard |
| 3.73471 | 0.531623 | standard |
| 7.36773 | 1.0 | standard |
| 3.65635 | 0.594048 | standard |
| 3.73481 | 0.593597 | standard |
| 7.36781 | 1.0 | standard |
| 7.55417 | 0.00872612 | standard |
| 3.65633 | 0.639174 | standard |
| 3.73482 | 0.63855 | standard |
| 7.28042 | 0.0462711 | standard |
| 7.36769 | 1.0 | standard |
| 7.53662 | 0.00984112 | standard |
| 3.65632 | 0.696196 | standard |
| 3.73483 | 0.695354 | standard |
| 7.23564 | 0.017842 | standard |
| 7.28835 | 0.0562912 | standard |
| 7.36743 | 1.0 | standard |
| 7.52228 | 0.011321 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.995098 | standard |
| 7.32174 | 0.181762 | standard |
| 7.35629 | 0.676079 | standard |
| 7.37961 | 0.565498 | standard |
| 7.40404 | 0.21249 | standard |
| 7.44498 | 0.0612523 | standard |
| 7.45734 | 0.0368693 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.989106 | standard |
| 7.32695 | 0.239127 | standard |
| 7.35154 | 0.546662 | standard |
| 7.36194 | 0.259738 | standard |
| 7.385 | 0.38792 | standard |
| 7.40393 | 0.199261 | standard |
| 7.43154 | 0.0793284 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.981099 | standard |
| 7.32974 | 0.275503 | standard |
| 7.34889 | 0.523891 | standard |
| 7.35997 | 0.187026 | standard |
| 7.38873 | 0.324221 | standard |
| 7.4065 | 0.225698 | standard |
| 7.425 | 0.0935551 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.995237 | standard |
| 7.33164 | 0.327813 | standard |
| 7.34764 | 0.537605 | standard |
| 7.35831 | 0.153747 | standard |
| 7.3914 | 0.289799 | standard |
| 7.40588 | 0.270745 | standard |
| 7.42101 | 0.108615 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.993371 | standard |
| 7.33324 | 0.350985 | standard |
| 7.34693 | 0.541149 | standard |
| 7.35696 | 0.13329 | standard |
| 7.35864 | 0.131228 | standard |
| 7.39332 | 0.264829 | standard |
| 7.40546 | 0.308 | standard |
| 7.41826 | 0.120504 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.9912 | standard |
| 7.33446 | 0.348197 | standard |
| 7.34486 | 0.468448 | standard |
| 7.34626 | 0.503382 | standard |
| 7.35592 | 0.121168 | standard |
| 7.35737 | 0.124511 | standard |
| 7.39487 | 0.250256 | standard |
| 7.40541 | 0.325272 | standard |
| 7.41631 | 0.130571 | standard |
| 3.6563 | 1.0 | standard |
| 3.73485 | 0.990299 | standard |
| 7.33495 | 0.335904 | standard |
| 7.34586 | 0.483138 | standard |
| 7.35674 | 0.123575 | standard |
| 7.39554 | 0.250942 | standard |
| 7.40542 | 0.333605 | standard |
| 7.41561 | 0.136556 | standard |
| 3.6563 | 1.0 | standard |
| 3.7349 | 0.986475 | standard |
| 7.33528 | 0.324478 | standard |
| 7.34543 | 0.464508 | standard |
| 7.35635 | 0.122197 | standard |
| 7.39607 | 0.251798 | standard |
| 7.40538 | 0.337596 | standard |
| 7.41495 | 0.14008 | standard |
| 3.6563 | 1.0 | standard |
| 3.7349 | 0.985078 | standard |
| 7.33582 | 0.314474 | standard |
| 7.3449 | 0.429381 | standard |
| 7.3555 | 0.117305 | standard |
| 7.39699 | 0.248567 | standard |
| 7.40532 | 0.349925 | standard |
| 7.41376 | 0.145662 | standard |
| 3.6563 | 1.0 | standard |
| 3.7349 | 0.982417 | standard |
| 7.33603 | 0.309479 | standard |
| 7.34467 | 0.402705 | standard |
| 7.35511 | 0.115712 | standard |
| 7.3973 | 0.249132 | standard |
| 7.40526 | 0.353849 | standard |
| 7.41326 | 0.148918 | standard |
| 3.6563 | 1.0 | standard |
| 3.7349 | 0.979515 | standard |
| 7.33622 | 0.307873 | standard |
| 7.34432 | 0.3896 | standard |
| 7.3548 | 0.114261 | standard |
| 7.39769 | 0.24713 | standard |
| 7.40525 | 0.35284 | standard |
| 7.41286 | 0.152287 | standard |
| 3.6563 | 1.0 | standard |
| 3.7349 | 0.976764 | standard |
| 7.33662 | 0.307395 | standard |
| 7.34311 | 0.374174 | standard |
| 7.34381 | 0.37403 | standard |
| 7.34753 | 0.198819 | standard |
| 7.35421 | 0.113163 | standard |
| 7.39823 | 0.24273 | standard |
| 7.4052 | 0.35633 | standard |
| 7.41208 | 0.156107 | standard |
| 3.6563 | 1.0 | standard |
| 3.7349 | 0.968388 | standard |
| 7.3371 | 0.30716 | standard |
| 7.3426 | 0.399308 | standard |
| 7.34764 | 0.185876 | standard |
| 7.35331 | 0.107851 | standard |
| 7.39921 | 0.240069 | standard |
| 7.40505 | 0.3641 | standard |
| 7.41095 | 0.162142 | standard |