2-Phenyl-2-(1H-pyrrol-1-yl)acetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.00986 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11NO2/c14-12(15)11(13-8-4-5-9-13)10-6-2-1-3-7-10/h1-9,11H,(H,14,15)/t11-/m0/s1 | |
| Note 1 | 19,20?23,24 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Phenyl-2-(1H-pyrrol-1-yl)acetic acid | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.407 | 7.468 | 7.468 | 0 | 0 | 1.56 | 1.583 | 0 | 0 | 0 |
| 17 | 0 | 7.439 | 1.5 | 0 | 0 | 7.468 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.439 | 0 | 0 | 0 | 7.468 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 6.156 | 7.0 | 0 | 0 | 2.232 | 2.232 | 0 |
| 20 | 0 | 0 | 0 | 0 | 6.156 | 0 | 0 | 2.232 | 2.232 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.384 | 1.5 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.384 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.755 | 1.5 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.755 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.823 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 5.82283 | 0.789619 | standard |
| 6.15579 | 1.00001 | standard |
| 6.75453 | 0.999553 | standard |
| 7.37844 | 0.56297 | standard |
| 7.39057 | 0.819296 | standard |
| 7.39919 | 0.147911 | standard |
| 7.40508 | 0.355384 | standard |
| 7.41012 | 0.153132 | standard |
| 7.41418 | 0.289588 | standard |
| 7.41682 | 0.348724 | standard |
| 7.42931 | 0.711609 | standard |
| 7.44086 | 0.656615 | standard |
| 7.45227 | 0.201281 | standard |
| 5.82291 | 0.169506 | standard |
| 6.15419 | 0.210603 | standard |
| 6.75612 | 0.210253 | standard |
| 7.41097 | 1.0 | standard |
| 5.82285 | 0.18195 | standard |
| 6.15504 | 0.228471 | standard |
| 6.75527 | 0.228302 | standard |
| 7.41105 | 1.00001 | standard |
| 5.82283 | 0.201174 | standard |
| 6.15536 | 0.253526 | standard |
| 6.75493 | 0.253432 | standard |
| 7.41115 | 1.00001 | standard |
| 5.82283 | 0.213752 | standard |
| 6.15547 | 0.269697 | standard |
| 6.75485 | 0.26959 | standard |
| 7.32118 | 0.0387111 | standard |
| 7.41124 | 1.00001 | standard |
| 5.82283 | 0.228436 | standard |
| 6.15553 | 0.288456 | standard |
| 6.75476 | 0.288397 | standard |
| 7.32922 | 0.0461214 | standard |
| 7.41134 | 1.00001 | standard |
| 5.82283 | 0.502218 | standard |
| 6.1557 | 0.635467 | standard |
| 6.75459 | 0.635382 | standard |
| 7.38007 | 0.303432 | standard |
| 7.40181 | 0.969219 | standard |
| 7.41833 | 1.0 | standard |
| 7.45862 | 0.148206 | standard |
| 5.82283 | 0.673614 | standard |
| 6.15574 | 0.852733 | standard |
| 6.75453 | 0.852712 | standard |
| 7.37333 | 0.347238 | standard |
| 7.38826 | 0.563971 | standard |
| 7.39611 | 0.796096 | standard |
| 7.41592 | 0.675861 | standard |
| 7.42247 | 1.00004 | standard |
| 7.44497 | 0.360023 | standard |
| 7.46337 | 0.113146 | standard |
| 7.47293 | 0.0730373 | standard |
| 5.82283 | 0.789704 | standard |
| 6.15579 | 1.0 | standard |
| 6.75453 | 0.999816 | standard |
| 7.37587 | 0.481405 | standard |
| 7.39342 | 0.907624 | standard |
| 7.40368 | 0.428483 | standard |
| 7.41516 | 0.461637 | standard |
| 7.42027 | 0.60881 | standard |
| 7.42573 | 0.910563 | standard |
| 7.44273 | 0.53328 | standard |
| 7.45795 | 0.153976 | standard |
| 5.82283 | 0.789678 | standard |
| 6.15579 | 1.0 | standard |
| 6.75453 | 0.999759 | standard |
| 7.37741 | 0.530234 | standard |
| 7.39187 | 0.844765 | standard |
| 7.40447 | 0.370453 | standard |
| 7.41468 | 0.348093 | standard |
| 7.41808 | 0.405458 | standard |
| 7.42786 | 0.764559 | standard |
| 7.4415 | 0.604444 | standard |
| 7.45455 | 0.176836 | standard |
| 5.82283 | 0.789615 | standard |
| 6.15579 | 1.00001 | standard |
| 6.75453 | 0.999553 | standard |
| 7.37844 | 0.56297 | standard |
| 7.39057 | 0.819301 | standard |
| 7.39919 | 0.147913 | standard |
| 7.40508 | 0.355385 | standard |
| 7.41012 | 0.153135 | standard |
| 7.41418 | 0.289593 | standard |
| 7.41682 | 0.348728 | standard |
| 7.42931 | 0.711615 | standard |
| 7.44086 | 0.656615 | standard |
| 7.45227 | 0.20128 | standard |
| 5.82283 | 0.788558 | standard |
| 6.15579 | 1.0 | standard |
| 6.75453 | 0.994703 | standard |
| 7.37929 | 0.578788 | standard |
| 7.38961 | 0.764833 | standard |
| 7.40128 | 0.134963 | standard |
| 7.40551 | 0.345353 | standard |
| 7.40922 | 0.145329 | standard |
| 7.41361 | 0.256979 | standard |
| 7.41574 | 0.319072 | standard |
| 7.4304 | 0.68405 | standard |
| 7.44048 | 0.697253 | standard |
| 7.45062 | 0.229543 | standard |
| 5.82283 | 0.78964 | standard |
| 6.15579 | 1.0 | standard |
| 6.75453 | 0.999471 | standard |
| 7.37964 | 0.58755 | standard |
| 7.38925 | 0.749776 | standard |
| 7.39566 | 0.152586 | standard |
| 7.40193 | 0.134344 | standard |
| 7.40563 | 0.345661 | standard |
| 7.41331 | 0.245177 | standard |
| 7.41525 | 0.30764 | standard |
| 7.43088 | 0.660265 | standard |
| 7.4403 | 0.714393 | standard |
| 7.44979 | 0.235349 | standard |
| 5.82283 | 0.78855 | standard |
| 6.15579 | 1.0 | standard |
| 6.75453 | 0.993873 | standard |
| 7.37995 | 0.590984 | standard |
| 7.38892 | 0.739486 | standard |
| 7.3944 | 0.130345 | standard |
| 7.39653 | 0.13928 | standard |
| 7.40249 | 0.134034 | standard |
| 7.40578 | 0.342669 | standard |
| 7.41317 | 0.237604 | standard |
| 7.41486 | 0.29813 | standard |
| 7.43131 | 0.65168 | standard |
| 7.44017 | 0.728527 | standard |
| 7.4492 | 0.250362 | standard |
| 5.82283 | 0.78963 | standard |
| 6.15579 | 1.0 | standard |
| 6.75453 | 0.99924 | standard |
| 7.38038 | 0.605994 | standard |
| 7.38835 | 0.738445 | standard |
| 7.39783 | 0.130146 | standard |
| 7.40601 | 0.34054 | standard |
| 7.41268 | 0.222246 | standard |
| 7.41412 | 0.28165 | standard |
| 7.43205 | 0.630416 | standard |
| 7.44 | 0.761025 | standard |
| 7.44808 | 0.273642 | standard |
| 5.82283 | 0.787616 | standard |
| 6.15579 | 1.00002 | standard |
| 6.75453 | 0.998887 | standard |
| 7.38058 | 0.610825 | standard |
| 7.38817 | 0.728058 | standard |
| 7.3984 | 0.128692 | standard |
| 7.40611 | 0.342902 | standard |
| 7.41383 | 0.27569 | standard |
| 7.43236 | 0.620511 | standard |
| 7.43994 | 0.781755 | standard |
| 7.44762 | 0.281847 | standard |
| 5.82283 | 0.78951 | standard |
| 6.15579 | 1.00002 | standard |
| 6.75453 | 0.998766 | standard |
| 7.3808 | 0.607695 | standard |
| 7.388 | 0.728919 | standard |
| 7.39885 | 0.129739 | standard |
| 7.40622 | 0.33954 | standard |
| 7.41354 | 0.27085 | standard |
| 7.43266 | 0.610872 | standard |
| 7.43986 | 0.791071 | standard |
| 7.4472 | 0.289075 | standard |
| 5.82283 | 0.792114 | standard |
| 6.15579 | 1.00004 | standard |
| 6.75453 | 0.997903 | standard |
| 7.38158 | 0.63678 | standard |
| 7.38718 | 0.709227 | standard |
| 7.40084 | 0.135069 | standard |
| 7.40652 | 0.345559 | standard |
| 7.41221 | 0.251248 | standard |
| 7.43404 | 0.592722 | standard |
| 7.43963 | 0.835466 | standard |
| 7.44531 | 0.336312 | standard |