5-Methyl-2-phenyl-3-furoic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06419 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H10O3/c1-8-7-10(12(13)14)11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Methyl-2-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 | 2.321 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.321 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.321 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.378 | 7.989 | 7.989 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 7.453 | 1.5 | 7.663 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 7.453 | 0 | 7.663 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.742 | 1.5 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.742 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.28 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333399 | standard |
| 7.36375 | 0.0656176 | standard |
| 7.37692 | 0.151349 | standard |
| 7.39004 | 0.123992 | standard |
| 7.44111 | 0.186682 | standard |
| 7.45359 | 0.295573 | standard |
| 7.46649 | 0.13962 | standard |
| 7.73596 | 0.319881 | standard |
| 7.74828 | 0.301375 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.334651 | standard |
| 7.47482 | 0.468204 | standard |
| 7.67255 | 0.340376 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333967 | standard |
| 7.39696 | 0.398532 | standard |
| 7.46064 | 0.378912 | standard |
| 7.70404 | 0.302178 | standard |
| 7.76177 | 0.214699 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333743 | standard |
| 7.4032 | 0.422461 | standard |
| 7.45938 | 0.329806 | standard |
| 7.58234 | 0.0771281 | standard |
| 7.71056 | 0.298188 | standard |
| 7.75036 | 0.207636 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333661 | standard |
| 7.40566 | 0.426999 | standard |
| 7.45873 | 0.314459 | standard |
| 7.56369 | 0.0694631 | standard |
| 7.71299 | 0.2981 | standard |
| 7.76703 | 0.196887 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333446 | standard |
| 7.2822 | 0.0240861 | standard |
| 7.40711 | 0.429173 | standard |
| 7.45816 | 0.302425 | standard |
| 7.5507 | 0.0671151 | standard |
| 7.71506 | 0.299079 | standard |
| 7.76987 | 0.199614 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333414 | standard |
| 7.33088 | 0.0373033 | standard |
| 7.37574 | 0.0969735 | standard |
| 7.40644 | 0.246457 | standard |
| 7.42078 | 0.263053 | standard |
| 7.45491 | 0.268169 | standard |
| 7.48839 | 0.102372 | standard |
| 7.72621 | 0.325392 | standard |
| 7.76052 | 0.25477 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333359 | standard |
| 7.34775 | 0.0481866 | standard |
| 7.37433 | 0.116408 | standard |
| 7.39912 | 0.166387 | standard |
| 7.4304 | 0.2103 | standard |
| 7.45402 | 0.277399 | standard |
| 7.47923 | 0.117027 | standard |
| 7.73059 | 0.327634 | standard |
| 7.7545 | 0.279695 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.33323 | standard |
| 7.35588 | 0.0559762 | standard |
| 7.37573 | 0.132917 | standard |
| 7.39496 | 0.142896 | standard |
| 7.43554 | 0.197314 | standard |
| 7.45378 | 0.286572 | standard |
| 7.4731 | 0.128368 | standard |
| 7.73317 | 0.325435 | standard |
| 7.75141 | 0.290701 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333321 | standard |
| 7.36062 | 0.0615285 | standard |
| 7.37647 | 0.143771 | standard |
| 7.39212 | 0.131369 | standard |
| 7.43883 | 0.189853 | standard |
| 7.45366 | 0.292316 | standard |
| 7.46914 | 0.136471 | standard |
| 7.73482 | 0.324107 | standard |
| 7.74954 | 0.295189 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333419 | standard |
| 7.36375 | 0.0656556 | standard |
| 7.37692 | 0.151351 | standard |
| 7.39004 | 0.123994 | standard |
| 7.44111 | 0.186699 | standard |
| 7.45359 | 0.29555 | standard |
| 7.46649 | 0.139645 | standard |
| 7.73596 | 0.31987 | standard |
| 7.74828 | 0.301368 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333386 | standard |
| 7.36589 | 0.0687242 | standard |
| 7.37721 | 0.156254 | standard |
| 7.38848 | 0.118757 | standard |
| 7.44278 | 0.184244 | standard |
| 7.45355 | 0.298969 | standard |
| 7.46458 | 0.142737 | standard |
| 7.73682 | 0.317817 | standard |
| 7.74738 | 0.305129 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333372 | standard |
| 7.36673 | 0.0699905 | standard |
| 7.3773 | 0.157651 | standard |
| 7.38784 | 0.116656 | standard |
| 7.44341 | 0.182722 | standard |
| 7.4535 | 0.299269 | standard |
| 7.46383 | 0.144254 | standard |
| 7.73715 | 0.317567 | standard |
| 7.74704 | 0.304719 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333377 | standard |
| 7.36747 | 0.0711091 | standard |
| 7.37739 | 0.159683 | standard |
| 7.38729 | 0.114904 | standard |
| 7.44401 | 0.182156 | standard |
| 7.45351 | 0.300583 | standard |
| 7.46316 | 0.145726 | standard |
| 7.73744 | 0.316272 | standard |
| 7.74671 | 0.308718 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333358 | standard |
| 7.36868 | 0.07304 | standard |
| 7.3775 | 0.16203 | standard |
| 7.38635 | 0.111864 | standard |
| 7.44503 | 0.181132 | standard |
| 7.45345 | 0.301164 | standard |
| 7.46205 | 0.146862 | standard |
| 7.73792 | 0.315072 | standard |
| 7.74618 | 0.308069 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333224 | standard |
| 7.3692 | 0.0737979 | standard |
| 7.37759 | 0.163527 | standard |
| 7.38591 | 0.110719 | standard |
| 7.44544 | 0.181198 | standard |
| 7.45345 | 0.302003 | standard |
| 7.4616 | 0.1475 | standard |
| 7.73813 | 0.313939 | standard |
| 7.74595 | 0.309536 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333276 | standard |
| 7.36967 | 0.074612 | standard |
| 7.37762 | 0.164546 | standard |
| 7.38556 | 0.10958 | standard |
| 7.44584 | 0.180655 | standard |
| 7.45345 | 0.301944 | standard |
| 7.46116 | 0.148911 | standard |
| 7.73831 | 0.31331 | standard |
| 7.74575 | 0.311627 | standard |
| 2.32125 | 1.0 | standard |
| 6.28047 | 0.333301 | standard |
| 7.37164 | 0.0779701 | standard |
| 7.37778 | 0.167221 | standard |
| 7.3839 | 0.104928 | standard |
| 7.4475 | 0.176972 | standard |
| 7.45341 | 0.301927 | standard |
| 7.45934 | 0.15132 | standard |
| 7.73918 | 0.313119 | standard |
| 7.74488 | 0.312646 | standard |