5-Acetylamino-2-nitrobenzoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00902 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Acetamido-2-nitrobenzoic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 17 | 18 | 19 | 22 | 21 | 20 | |
|---|---|---|---|---|---|---|
| 17 | 2.181 | -14.9 | -14.9 | 0 | 0 | 0 |
| 18 | 0 | 2.181 | -14.9 | 0 | 0 | 0 |
| 19 | 0 | 0 | 2.181 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 7.529 | 0 | 2.334 |
| 21 | 0 | 0 | 0 | 0 | 8.07 | 9.039 |
| 20 | 0 | 0 | 0 | 0 | 0 | 7.581 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.1805 | 1.0 | standard |
| 7.52587 | 0.185202 | standard |
| 7.53123 | 0.215714 | standard |
| 7.5671 | 0.108884 | standard |
| 7.57246 | 0.0918233 | standard |
| 7.58961 | 0.114154 | standard |
| 7.59498 | 0.100434 | standard |
| 8.05904 | 0.175865 | standard |
| 8.08154 | 0.161953 | standard |
| 2.1805 | 1.0 | standard |
| 7.50706 | 0.233984 | standard |
| 7.55113 | 0.22852 | standard |
| 7.64731 | 0.195012 | standard |
| 7.69482 | 0.129822 | standard |
| 7.97559 | 0.213468 | standard |
| 8.11418 | 0.0363531 | standard |
| 8.21391 | 0.085942 | standard |
| 2.1805 | 1.0 | standard |
| 7.51228 | 0.309118 | standard |
| 7.62983 | 0.167246 | standard |
| 7.66341 | 0.11651 | standard |
| 8.00173 | 0.17869 | standard |
| 8.16067 | 0.0970101 | standard |
| 2.1805 | 1.0 | standard |
| 7.52361 | 0.368086 | standard |
| 7.61941 | 0.152881 | standard |
| 7.64515 | 0.110571 | standard |
| 8.01825 | 0.154997 | standard |
| 8.13417 | 0.098568 | standard |
| 2.1805 | 1.0 | standard |
| 7.52778 | 0.382834 | standard |
| 7.61562 | 0.147875 | standard |
| 7.63871 | 0.108595 | standard |
| 8.02537 | 0.151141 | standard |
| 8.12463 | 0.101916 | standard |
| 2.1805 | 1.0 | standard |
| 7.53109 | 0.394226 | standard |
| 7.61262 | 0.144078 | standard |
| 7.63342 | 0.107438 | standard |
| 8.03099 | 0.156434 | standard |
| 8.11717 | 0.110362 | standard |
| 2.1805 | 1.0 | standard |
| 7.52316 | 0.171014 | standard |
| 7.53341 | 0.243698 | standard |
| 7.55285 | 0.137952 | standard |
| 7.59767 | 0.124938 | standard |
| 7.60836 | 0.102055 | standard |
| 8.04882 | 0.181045 | standard |
| 8.09334 | 0.152282 | standard |
| 2.1805 | 1.0 | standard |
| 7.52496 | 0.180868 | standard |
| 7.53198 | 0.223188 | standard |
| 7.56245 | 0.113875 | standard |
| 7.56947 | 0.0879614 | standard |
| 7.59233 | 0.118025 | standard |
| 7.59952 | 0.101032 | standard |
| 8.05552 | 0.178539 | standard |
| 8.08546 | 0.158705 | standard |
| 2.1805 | 1.0 | standard |
| 7.52587 | 0.185146 | standard |
| 7.53123 | 0.215391 | standard |
| 7.5671 | 0.108891 | standard |
| 7.57246 | 0.0918263 | standard |
| 7.58961 | 0.114107 | standard |
| 7.59498 | 0.100149 | standard |
| 8.05904 | 0.175863 | standard |
| 8.08154 | 0.161648 | standard |
| 2.1805 | 1.0 | standard |
| 7.52644 | 0.188385 | standard |
| 7.53071 | 0.212388 | standard |
| 7.56995 | 0.106793 | standard |
| 7.57423 | 0.0942625 | standard |
| 7.588 | 0.112204 | standard |
| 7.59227 | 0.100781 | standard |
| 8.06122 | 0.174594 | standard |
| 8.07921 | 0.163621 | standard |
| 2.1805 | 1.0 | standard |
| 7.52684 | 0.190649 | standard |
| 7.53038 | 0.210442 | standard |
| 7.57181 | 0.105887 | standard |
| 7.57548 | 0.095945 | standard |
| 7.58688 | 0.110182 | standard |
| 7.59043 | 0.100281 | standard |
| 8.06265 | 0.172579 | standard |
| 8.07772 | 0.16586 | standard |
| 2.1805 | 1.0 | standard |
| 7.52711 | 0.191958 | standard |
| 7.53015 | 0.208682 | standard |
| 7.57319 | 0.105948 | standard |
| 7.5763 | 0.0978498 | standard |
| 7.58607 | 0.108218 | standard |
| 7.58918 | 0.0993333 | standard |
| 8.0637 | 0.170964 | standard |
| 8.07658 | 0.16737 | standard |
| 2.1805 | 1.0 | standard |
| 7.5272 | 0.192926 | standard |
| 7.53 | 0.208595 | standard |
| 7.57378 | 0.106179 | standard |
| 7.57659 | 0.0988729 | standard |
| 7.58577 | 0.108467 | standard |
| 7.58858 | 0.10016 | standard |
| 8.06414 | 0.170959 | standard |
| 8.07614 | 0.167597 | standard |
| 2.1805 | 1.0 | standard |
| 7.52728 | 0.192524 | standard |
| 7.52996 | 0.207055 | standard |
| 7.57416 | 0.105408 | standard |
| 7.57691 | 0.0986081 | standard |
| 7.58546 | 0.106967 | standard |
| 7.58821 | 0.0989116 | standard |
| 8.06444 | 0.170209 | standard |
| 8.07574 | 0.168317 | standard |
| 2.1805 | 1.0 | standard |
| 7.52746 | 0.194031 | standard |
| 7.52982 | 0.206573 | standard |
| 7.57494 | 0.104546 | standard |
| 7.57743 | 0.0987225 | standard |
| 7.58506 | 0.106914 | standard |
| 7.58742 | 0.100157 | standard |
| 8.06513 | 0.170113 | standard |
| 8.07515 | 0.168433 | standard |
| 2.1805 | 1.0 | standard |
| 7.52751 | 0.194547 | standard |
| 7.52973 | 0.206685 | standard |
| 7.57535 | 0.106622 | standard |
| 7.57751 | 0.101299 | standard |
| 7.58487 | 0.107018 | standard |
| 7.58703 | 0.100655 | standard |
| 8.06533 | 0.16938 | standard |
| 8.07485 | 0.169379 | standard |
| 2.1805 | 1.0 | standard |
| 7.52754 | 0.192926 | standard |
| 7.52974 | 0.204176 | standard |
| 7.57564 | 0.105732 | standard |
| 7.57772 | 0.10093 | standard |
| 7.58466 | 0.106592 | standard |
| 7.58674 | 0.100419 | standard |
| 8.06558 | 0.168541 | standard |
| 8.07465 | 0.169244 | standard |
| 2.1805 | 1.0 | standard |
| 7.52763 | 0.193344 | standard |
| 7.52965 | 0.203289 | standard |
| 7.57613 | 0.105371 | standard |
| 7.57803 | 0.101492 | standard |
| 7.58435 | 0.106189 | standard |
| 7.58625 | 0.100452 | standard |
| 8.06603 | 0.169278 | standard |
| 8.07415 | 0.169323 | standard |
| 2.1805 | 1.0 | standard |
| 7.52782 | 0.196593 | standard |
| 7.52945 | 0.203771 | standard |
| 7.57691 | 0.104538 | standard |
| 7.57855 | 0.101525 | standard |
| 7.58385 | 0.105045 | standard |
| 7.58548 | 0.100894 | standard |
| 8.06662 | 0.169281 | standard |
| 8.07356 | 0.169285 | standard |