Phenylacetylglycine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01600 | |
| 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) | |
| pKa | 3.99StrongestAcidic(HMDB00821) | |
| pKa | -2.8StrongestBasic(HMDB00821) | |
| Note 1 | None |
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 | 18 | 19 | 17 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 7.345 | 7.518 | 1.465 | 1.465 | 7.518 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.402 | 7.414 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.339 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.339 | 7.414 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 7.402 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.657 | -12.4 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.657 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.734 | -12.4 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.734 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.65699 | 0.999956 | standard |
| 3.73416 | 1.0 | standard |
| 7.33034 | 0.324373 | standard |
| 7.34616 | 0.564997 | standard |
| 7.35554 | 0.154914 | standard |
| 7.38923 | 0.341516 | standard |
| 7.40467 | 0.287767 | standard |
| 7.41822 | 0.117551 | standard |
| 3.6576 | 0.494833 | standard |
| 3.73355 | 0.494835 | standard |
| 7.36664 | 1.0 | standard |
| 3.65712 | 0.524695 | standard |
| 3.73403 | 0.524697 | standard |
| 7.36661 | 1.00001 | standard |
| 3.65703 | 0.594961 | standard |
| 3.73412 | 0.594962 | standard |
| 7.36639 | 1.0 | standard |
| 7.54773 | 0.00863013 | standard |
| 3.65702 | 0.643325 | standard |
| 3.73413 | 0.643327 | standard |
| 7.36624 | 1.0 | standard |
| 7.53027 | 0.00986213 | standard |
| 3.65701 | 0.702901 | standard |
| 3.73414 | 0.702903 | standard |
| 7.36613 | 1.0 | standard |
| 7.51608 | 0.0114151 | standard |
| 3.65699 | 0.999993 | standard |
| 3.73416 | 1.0 | standard |
| 7.31363 | 0.145275 | standard |
| 7.32255 | 0.170042 | standard |
| 7.35399 | 0.671557 | standard |
| 7.37743 | 0.579961 | standard |
| 7.40428 | 0.196724 | standard |
| 7.43908 | 0.0640182 | standard |
| 7.45368 | 0.0425812 | standard |
| 3.65699 | 0.999984 | standard |
| 3.73416 | 1.0 | standard |
| 7.32326 | 0.215442 | standard |
| 7.32753 | 0.212031 | standard |
| 7.34986 | 0.570022 | standard |
| 7.35914 | 0.262313 | standard |
| 7.38281 | 0.436139 | standard |
| 7.40299 | 0.213813 | standard |
| 7.40794 | 0.207067 | standard |
| 7.42848 | 0.0772932 | standard |
| 7.43373 | 0.0658487 | standard |
| 3.65699 | 0.999972 | standard |
| 3.73416 | 1.0 | standard |
| 7.32776 | 0.274264 | standard |
| 7.34748 | 0.557103 | standard |
| 7.35722 | 0.187994 | standard |
| 7.38659 | 0.378204 | standard |
| 7.4031 | 0.241799 | standard |
| 7.40573 | 0.250684 | standard |
| 7.42229 | 0.0977014 | standard |
| 3.65699 | 0.999956 | standard |
| 3.73416 | 1.0 | standard |
| 7.33036 | 0.323829 | standard |
| 7.34616 | 0.5649 | standard |
| 7.35554 | 0.154854 | standard |
| 7.38923 | 0.341432 | standard |
| 7.40467 | 0.287839 | standard |
| 7.41822 | 0.117551 | standard |
| 3.65699 | 0.999936 | standard |
| 3.73416 | 1.0 | standard |
| 7.33217 | 0.372995 | standard |
| 7.34526 | 0.58474 | standard |
| 7.35418 | 0.135005 | standard |
| 7.3559 | 0.128159 | standard |
| 7.39116 | 0.311742 | standard |
| 7.40399 | 0.32493 | standard |
| 7.41542 | 0.13796 | standard |
| 3.65699 | 0.999913 | standard |
| 3.73416 | 1.0 | standard |
| 7.3336 | 0.415755 | standard |
| 7.34463 | 0.59136 | standard |
| 7.35311 | 0.12262 | standard |
| 7.35466 | 0.121219 | standard |
| 7.39264 | 0.287665 | standard |
| 7.40348 | 0.364393 | standard |
| 7.41358 | 0.157407 | standard |
| 3.65699 | 0.9999 | standard |
| 3.73416 | 1.0 | standard |
| 7.33413 | 0.429603 | standard |
| 7.3443 | 0.594366 | standard |
| 7.35261 | 0.117834 | standard |
| 7.3541 | 0.118726 | standard |
| 7.39328 | 0.278472 | standard |
| 7.40331 | 0.380979 | standard |
| 7.41281 | 0.165238 | standard |
| 3.65699 | 0.999887 | standard |
| 3.73416 | 1.0 | standard |
| 7.33459 | 0.434844 | standard |
| 7.34402 | 0.587983 | standard |
| 7.35222 | 0.113827 | standard |
| 7.35361 | 0.116809 | standard |
| 7.39387 | 0.272722 | standard |
| 7.40315 | 0.399027 | standard |
| 7.41219 | 0.173698 | standard |
| 3.65699 | 0.999857 | standard |
| 3.73416 | 1.0 | standard |
| 7.3353 | 0.432668 | standard |
| 7.34356 | 0.58255 | standard |
| 7.35152 | 0.106298 | standard |
| 7.35283 | 0.11407 | standard |
| 7.39491 | 0.281669 | standard |
| 7.40296 | 0.431461 | standard |
| 7.41109 | 0.183374 | standard |
| 3.65699 | 0.99984 | standard |
| 3.73416 | 1.0 | standard |
| 7.33561 | 0.428868 | standard |
| 7.34336 | 0.570237 | standard |
| 7.35123 | 0.103967 | standard |
| 7.35244 | 0.112276 | standard |
| 7.39527 | 0.288669 | standard |
| 7.40288 | 0.448297 | standard |
| 7.41061 | 0.185716 | standard |
| 3.65699 | 0.999823 | standard |
| 3.73416 | 1.0 | standard |
| 7.33589 | 0.418394 | standard |
| 7.34322 | 0.559773 | standard |
| 7.35091 | 0.100384 | standard |
| 7.35213 | 0.110817 | standard |
| 7.39557 | 0.293073 | standard |
| 7.40285 | 0.456493 | standard |
| 7.41021 | 0.191432 | standard |
| 3.65699 | 0.999786 | standard |
| 3.73416 | 1.0 | standard |
| 7.3363 | 0.391048 | standard |
| 7.34298 | 0.518166 | standard |
| 7.3504 | 0.095511 | standard |
| 7.35156 | 0.1076 | standard |
| 7.39616 | 0.300246 | standard |
| 7.4028 | 0.471788 | standard |
| 7.4095 | 0.198027 | standard |
| 3.65699 | 0.999701 | standard |
| 3.73416 | 1.0 | standard |
| 7.33674 | 0.358344 | standard |
| 7.34241 | 0.448578 | standard |
| 7.35056 | 0.104273 | standard |
| 7.39703 | 0.296075 | standard |
| 7.40269 | 0.48362 | standard |
| 7.40838 | 0.206982 | standard |