2-Methyl-5-phenyl-3-furoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01529 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Methyl-5-phenyl-3-furoic 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 | |
|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.559 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.559 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.559 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.341 | 7.323 | 7.323 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.465 | 1.5 | 8.129 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.465 | 0 | 8.129 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.739 | 1.5 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.739 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.905 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333404 | standard |
| 7.32868 | 0.0716369 | standard |
| 7.34086 | 0.156196 | standard |
| 7.35299 | 0.104141 | standard |
| 7.45279 | 0.153309 | standard |
| 7.46572 | 0.256939 | standard |
| 7.47833 | 0.135197 | standard |
| 7.73253 | 0.294128 | standard |
| 7.74588 | 0.271056 | standard |
| 2.5592 | 1.0 | standard |
| 6.90526 | 0.336312 | standard |
| 7.34906 | 0.212476 | standard |
| 7.3857 | 0.205455 | standard |
| 7.48858 | 0.316543 | standard |
| 7.5505 | 0.249782 | standard |
| 7.58105 | 0.230856 | standard |
| 7.66529 | 0.289175 | standard |
| 7.79093 | 0.128513 | standard |
| 7.89121 | 0.0604941 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.334522 | standard |
| 7.20256 | 0.0165271 | standard |
| 7.38218 | 0.275569 | standard |
| 7.47807 | 0.2522 | standard |
| 7.55966 | 0.13128 | standard |
| 7.62321 | 0.1077 | standard |
| 7.6971 | 0.253172 | standard |
| 7.79653 | 0.107719 | standard |
| 7.82647 | 0.095696 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.334097 | standard |
| 7.23142 | 0.0220631 | standard |
| 7.38853 | 0.306158 | standard |
| 7.47385 | 0.227125 | standard |
| 7.54281 | 0.095751 | standard |
| 7.57703 | 0.082019 | standard |
| 7.70216 | 0.272691 | standard |
| 7.78587 | 0.133313 | standard |
| 7.7999 | 0.129633 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333852 | standard |
| 7.24397 | 0.024836 | standard |
| 7.34186 | 0.076419 | standard |
| 7.39371 | 0.294492 | standard |
| 7.47275 | 0.220699 | standard |
| 7.53668 | 0.0901681 | standard |
| 7.5636 | 0.0763865 | standard |
| 7.70496 | 0.279519 | standard |
| 7.78268 | 0.14623 | standard |
| 7.79078 | 0.144945 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333818 | standard |
| 7.25433 | 0.0274425 | standard |
| 7.34052 | 0.0727986 | standard |
| 7.39695 | 0.265534 | standard |
| 7.472 | 0.218591 | standard |
| 7.53139 | 0.0887321 | standard |
| 7.55232 | 0.075845 | standard |
| 7.60535 | 0.0164991 | standard |
| 7.70758 | 0.286349 | standard |
| 7.78111 | 0.1606 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333462 | standard |
| 7.3004 | 0.0476551 | standard |
| 7.33656 | 0.105513 | standard |
| 7.37159 | 0.140112 | standard |
| 7.42928 | 0.162269 | standard |
| 7.46822 | 0.238399 | standard |
| 7.50375 | 0.107857 | standard |
| 7.72075 | 0.305366 | standard |
| 7.75993 | 0.231818 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333331 | standard |
| 7.31492 | 0.0585434 | standard |
| 7.33921 | 0.130555 | standard |
| 7.3631 | 0.122637 | standard |
| 7.44069 | 0.155919 | standard |
| 7.46674 | 0.249059 | standard |
| 7.49129 | 0.122646 | standard |
| 7.72642 | 0.301904 | standard |
| 7.7529 | 0.250511 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333244 | standard |
| 7.32192 | 0.0647742 | standard |
| 7.34013 | 0.144277 | standard |
| 7.35824 | 0.113265 | standard |
| 7.44668 | 0.154002 | standard |
| 7.46613 | 0.252359 | standard |
| 7.48479 | 0.129875 | standard |
| 7.72941 | 0.299301 | standard |
| 7.7494 | 0.259576 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333271 | standard |
| 7.32598 | 0.0688219 | standard |
| 7.34059 | 0.151482 | standard |
| 7.35515 | 0.107714 | standard |
| 7.45034 | 0.153382 | standard |
| 7.46585 | 0.256415 | standard |
| 7.48091 | 0.133139 | standard |
| 7.73126 | 0.296617 | standard |
| 7.7473 | 0.26558 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333302 | standard |
| 7.32868 | 0.0716359 | standard |
| 7.34086 | 0.156165 | standard |
| 7.35299 | 0.104136 | standard |
| 7.45279 | 0.153207 | standard |
| 7.46572 | 0.256843 | standard |
| 7.47833 | 0.135211 | standard |
| 7.73253 | 0.294089 | standard |
| 7.74588 | 0.27095 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333362 | standard |
| 7.33057 | 0.0736728 | standard |
| 7.341 | 0.159266 | standard |
| 7.3514 | 0.10148 | standard |
| 7.4546 | 0.152421 | standard |
| 7.46565 | 0.255402 | standard |
| 7.47647 | 0.136184 | standard |
| 7.73341 | 0.291674 | standard |
| 7.7449 | 0.274589 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333389 | standard |
| 7.33131 | 0.0744003 | standard |
| 7.34105 | 0.160034 | standard |
| 7.35078 | 0.100584 | standard |
| 7.4553 | 0.152519 | standard |
| 7.46559 | 0.254825 | standard |
| 7.47571 | 0.137925 | standard |
| 7.7338 | 0.291053 | standard |
| 7.74451 | 0.275617 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333281 | standard |
| 7.33195 | 0.0753697 | standard |
| 7.34109 | 0.162052 | standard |
| 7.35021 | 0.0995923 | standard |
| 7.45593 | 0.153112 | standard |
| 7.46557 | 0.254156 | standard |
| 7.47512 | 0.136382 | standard |
| 7.7341 | 0.288486 | standard |
| 7.74413 | 0.277866 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333279 | standard |
| 7.33304 | 0.0768627 | standard |
| 7.34117 | 0.162662 | standard |
| 7.3493 | 0.097922 | standard |
| 7.45698 | 0.153497 | standard |
| 7.46557 | 0.255117 | standard |
| 7.474 | 0.137338 | standard |
| 7.73463 | 0.286193 | standard |
| 7.74357 | 0.279556 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333233 | standard |
| 7.33351 | 0.0772507 | standard |
| 7.34119 | 0.163726 | standard |
| 7.3489 | 0.097094 | standard |
| 7.45737 | 0.152091 | standard |
| 7.4655 | 0.257261 | standard |
| 7.47354 | 0.138798 | standard |
| 7.73488 | 0.287402 | standard |
| 7.74333 | 0.280399 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333282 | standard |
| 7.33394 | 0.0778487 | standard |
| 7.34121 | 0.163757 | standard |
| 7.3485 | 0.0965451 | standard |
| 7.45776 | 0.152138 | standard |
| 7.46549 | 0.258184 | standard |
| 7.47315 | 0.138373 | standard |
| 7.73508 | 0.287056 | standard |
| 7.74313 | 0.280325 | standard |
| 2.5592 | 1.0 | standard |
| 6.90525 | 0.333291 | standard |
| 7.33572 | 0.0810846 | standard |
| 7.3413 | 0.165955 | standard |
| 7.34692 | 0.0929292 | standard |
| 7.45954 | 0.150517 | standard |
| 7.4655 | 0.256967 | standard |
| 7.47137 | 0.139602 | standard |
| 7.73596 | 0.284046 | standard |
| 7.74216 | 0.282538 | standard |