2-Furoylglycine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01178 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) | |
| Note 1 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-furoylglycine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|
| 13 | 6.621 | 1.781 | 3.58 | 0 | 0 |
| 14 | 0 | 7.673 | 0.748 | 0 | 0 |
| 15 | 0 | 0 | 7.165 | 0 | 0 |
| 16 | 0 | 0 | 0 | 3.915 | -12.4 |
| 17 | 0 | 0 | 0 | 0 | 3.915 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.91527 | 1.0 | standard |
| 6.61564 | 0.137649 | standard |
| 6.6192 | 0.145601 | standard |
| 6.62276 | 0.145601 | standard |
| 6.62631 | 0.137649 | standard |
| 7.16056 | 0.171526 | standard |
| 7.16165 | 0.173074 | standard |
| 7.16768 | 0.173074 | standard |
| 7.16877 | 0.171526 | standard |
| 7.67093 | 0.182597 | standard |
| 7.67208 | 0.196892 | standard |
| 7.67431 | 0.196892 | standard |
| 7.67546 | 0.182597 | standard |
| 3.91527 | 1.0 | standard |
| 6.55029 | 0.11309 | standard |
| 6.59431 | 0.129071 | standard |
| 6.63959 | 0.159936 | standard |
| 6.68351 | 0.165623 | standard |
| 7.11655 | 0.192905 | standard |
| 7.13096 | 0.201983 | standard |
| 7.20572 | 0.14469 | standard |
| 7.22009 | 0.146312 | standard |
| 7.64484 | 0.191247 | standard |
| 7.66016 | 0.200089 | standard |
| 7.68694 | 0.194103 | standard |
| 7.70178 | 0.172972 | standard |
| 3.91527 | 1.0 | standard |
| 6.57477 | 0.122511 | standard |
| 6.60417 | 0.135067 | standard |
| 6.63419 | 0.157313 | standard |
| 6.66365 | 0.156159 | standard |
| 7.13183 | 0.187744 | standard |
| 7.14116 | 0.191671 | standard |
| 7.19119 | 0.154169 | standard |
| 7.20072 | 0.153611 | standard |
| 7.6544 | 0.187862 | standard |
| 7.6643 | 0.200749 | standard |
| 7.68242 | 0.196271 | standard |
| 7.69241 | 0.178943 | standard |
| 3.91527 | 1.0 | standard |
| 6.58661 | 0.12606 | standard |
| 6.60872 | 0.136452 | standard |
| 6.6312 | 0.154296 | standard |
| 6.65327 | 0.150003 | standard |
| 7.13966 | 0.183936 | standard |
| 7.14674 | 0.185624 | standard |
| 7.18425 | 0.159296 | standard |
| 7.19135 | 0.157346 | standard |
| 7.65916 | 0.184269 | standard |
| 7.66645 | 0.198767 | standard |
| 7.6802 | 0.195925 | standard |
| 7.68751 | 0.181066 | standard |
| 3.91527 | 1.0 | standard |
| 6.59056 | 0.128343 | standard |
| 6.6102 | 0.136457 | standard |
| 6.63021 | 0.154386 | standard |
| 6.64982 | 0.147436 | standard |
| 7.14241 | 0.182811 | standard |
| 7.14864 | 0.184412 | standard |
| 7.18207 | 0.160945 | standard |
| 7.1883 | 0.15911 | standard |
| 7.66066 | 0.182208 | standard |
| 7.66723 | 0.197074 | standard |
| 7.67936 | 0.197074 | standard |
| 7.68593 | 0.182204 | standard |
| 3.91527 | 1.0 | standard |
| 6.59362 | 0.129175 | standard |
| 6.61138 | 0.137361 | standard |
| 6.62931 | 0.153484 | standard |
| 6.64705 | 0.146355 | standard |
| 7.14461 | 0.182216 | standard |
| 7.15011 | 0.183781 | standard |
| 7.18017 | 0.161778 | standard |
| 7.18585 | 0.159954 | standard |
| 7.66189 | 0.181818 | standard |
| 7.66788 | 0.196943 | standard |
| 7.67871 | 0.196943 | standard |
| 7.6847 | 0.181814 | standard |
| 3.91527 | 1.0 | standard |
| 6.60755 | 0.133561 | standard |
| 6.61632 | 0.141504 | standard |
| 6.62534 | 0.149427 | standard |
| 6.63421 | 0.141948 | standard |
| 7.1544 | 0.175886 | standard |
| 7.15723 | 0.177453 | standard |
| 7.1723 | 0.16689 | standard |
| 7.17513 | 0.165218 | standard |
| 7.66752 | 0.181701 | standard |
| 7.67051 | 0.19664 | standard |
| 7.67601 | 0.198011 | standard |
| 7.67881 | 0.183864 | standard |
| 3.91527 | 1.0 | standard |
| 6.61199 | 0.136173 | standard |
| 6.61791 | 0.143933 | standard |
| 6.62395 | 0.14663 | standard |
| 6.62987 | 0.139042 | standard |
| 7.15782 | 0.173302 | standard |
| 7.15965 | 0.174852 | standard |
| 7.16969 | 0.17131 | standard |
| 7.17152 | 0.169726 | standard |
| 7.66941 | 0.182619 | standard |
| 7.67134 | 0.196884 | standard |
| 7.67505 | 0.196884 | standard |
| 7.67698 | 0.182619 | standard |
| 3.91527 | 1.0 | standard |
| 6.61426 | 0.13759 | standard |
| 6.6187 | 0.145225 | standard |
| 6.62326 | 0.14556 | standard |
| 6.62759 | 0.138036 | standard |
| 7.15951 | 0.170611 | standard |
| 7.16092 | 0.172221 | standard |
| 7.16841 | 0.172222 | standard |
| 7.16983 | 0.170611 | standard |
| 7.67046 | 0.186264 | standard |
| 7.67175 | 0.199644 | standard |
| 7.67452 | 0.196806 | standard |
| 7.676 | 0.181783 | standard |
| 3.91527 | 1.0 | standard |
| 6.61564 | 0.137641 | standard |
| 6.6192 | 0.145589 | standard |
| 6.62276 | 0.145589 | standard |
| 6.62631 | 0.137641 | standard |
| 7.16056 | 0.171502 | standard |
| 7.16165 | 0.173049 | standard |
| 7.16768 | 0.173049 | standard |
| 7.16877 | 0.171502 | standard |
| 7.67093 | 0.182563 | standard |
| 7.67208 | 0.196857 | standard |
| 7.67431 | 0.196857 | standard |
| 7.67546 | 0.182563 | standard |
| 3.91527 | 1.0 | standard |
| 6.61653 | 0.137641 | standard |
| 6.61949 | 0.145588 | standard |
| 6.62246 | 0.145589 | standard |
| 6.62542 | 0.137641 | standard |
| 7.16125 | 0.17432 | standard |
| 7.16206 | 0.175672 | standard |
| 7.16714 | 0.170487 | standard |
| 7.16813 | 0.168732 | standard |
| 7.67126 | 0.179719 | standard |
| 7.67231 | 0.1957 | standard |
| 7.67408 | 0.1957 | standard |
| 7.67513 | 0.179718 | standard |
| 3.91527 | 1.0 | standard |
| 6.61723 | 0.138181 | standard |
| 6.61969 | 0.145838 | standard |
| 6.62227 | 0.145259 | standard |
| 6.62483 | 0.137405 | standard |
| 7.16168 | 0.169752 | standard |
| 7.16251 | 0.171376 | standard |
| 7.16687 | 0.177684 | standard |
| 7.1675 | 0.176429 | standard |
| 7.67154 | 0.180283 | standard |
| 7.67241 | 0.195193 | standard |
| 7.67399 | 0.195193 | standard |
| 7.67485 | 0.180283 | standard |
| 3.91527 | 1.0 | standard |
| 6.61742 | 0.137641 | standard |
| 6.61979 | 0.145588 | standard |
| 6.62217 | 0.145588 | standard |
| 6.62453 | 0.137641 | standard |
| 7.16188 | 0.171577 | standard |
| 7.16261 | 0.173119 | standard |
| 7.16663 | 0.173119 | standard |
| 7.16735 | 0.171577 | standard |
| 7.67165 | 0.182527 | standard |
| 7.6724 | 0.196885 | standard |
| 7.67389 | 0.196885 | standard |
| 7.67465 | 0.182527 | standard |
| 3.91527 | 1.0 | standard |
| 6.61762 | 0.137153 | standard |
| 6.61989 | 0.144861 | standard |
| 6.62217 | 0.145508 | standard |
| 6.62433 | 0.138018 | standard |
| 7.16209 | 0.174491 | standard |
| 7.1627 | 0.17587 | standard |
| 7.16654 | 0.17587 | standard |
| 7.16715 | 0.174491 | standard |
| 7.6717 | 0.177788 | standard |
| 7.67252 | 0.193981 | standard |
| 7.6739 | 0.19921 | standard |
| 7.67452 | 0.186097 | standard |
| 3.91527 | 1.0 | standard |
| 6.61802 | 0.137642 | standard |
| 6.61999 | 0.145588 | standard |
| 6.62197 | 0.145588 | standard |
| 6.62394 | 0.137642 | standard |
| 7.16237 | 0.174512 | standard |
| 7.16291 | 0.175869 | standard |
| 7.16633 | 0.175869 | standard |
| 7.16686 | 0.174512 | standard |
| 7.67188 | 0.17721 | standard |
| 7.67263 | 0.194821 | standard |
| 7.67376 | 0.194821 | standard |
| 7.67451 | 0.17721 | standard |
| 3.91527 | 1.0 | standard |
| 6.61821 | 0.137575 | standard |
| 6.62009 | 0.145481 | standard |
| 6.62197 | 0.145481 | standard |
| 6.62384 | 0.137575 | standard |
| 7.16245 | 0.170622 | standard |
| 7.16303 | 0.172167 | standard |
| 7.16621 | 0.172167 | standard |
| 7.16679 | 0.170622 | standard |
| 7.672 | 0.181711 | standard |
| 7.67261 | 0.196253 | standard |
| 7.67378 | 0.196253 | standard |
| 7.6744 | 0.181711 | standard |
| 3.91527 | 1.0 | standard |
| 6.61831 | 0.137642 | standard |
| 6.62009 | 0.145588 | standard |
| 6.62187 | 0.145588 | standard |
| 6.62364 | 0.137642 | standard |
| 7.16253 | 0.167195 | standard |
| 7.16314 | 0.168953 | standard |
| 7.16609 | 0.168953 | standard |
| 7.1667 | 0.167195 | standard |
| 7.67219 | 0.188082 | standard |
| 7.67259 | 0.199324 | standard |
| 7.6738 | 0.199324 | standard |
| 7.6742 | 0.188082 | standard |
| 3.91527 | 1.0 | standard |
| 6.61861 | 0.13815 | standard |
| 6.62019 | 0.146321 | standard |
| 6.62177 | 0.145463 | standard |
| 6.62345 | 0.136974 | standard |
| 7.16273 | 0.16959 | standard |
| 7.16324 | 0.171135 | standard |
| 7.166 | 0.171135 | standard |
| 7.1665 | 0.16959 | standard |
| 7.67218 | 0.181449 | standard |
| 7.67273 | 0.197936 | standard |
| 7.67367 | 0.197936 | standard |
| 7.67421 | 0.181449 | standard |
| 3.91527 | 1.0 | standard |
| 6.6189 | 0.137381 | standard |
| 6.62028 | 0.145167 | standard |
| 6.62167 | 0.145167 | standard |
| 6.62305 | 0.137381 | standard |
| 7.16302 | 0.168449 | standard |
| 7.16345 | 0.170009 | standard |
| 7.16578 | 0.170009 | standard |
| 7.16622 | 0.168449 | standard |
| 7.67269 | 0.205614 | standard |
| 7.67356 | 0.196089 | standard |
| 7.67403 | 0.179956 | standard |