(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01347 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 | |
| Note 1 | Processed by Kirsten Gasser | |
| Note 2 | Impurity at ~6 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione | solute | 100mM |
| DMSO | solvent | 100.0% |
| TMS | reference | 0.05% |
Spin System Matrix
| 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | 42 | 43 | 44 | 45 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 3.851 | -8.299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 3.851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 3.851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 31 | 0 | 0 | 0 | 3.851 | -8.299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 32 | 0 | 0 | 0 | 0 | 3.851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 33 | 0 | 0 | 0 | 0 | 0 | 3.851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 34 | 0 | 0 | 0 | 0 | 0 | 0 | 7.566 | 0 | 0 | 0 | 15.814 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.564 | 0 | 0 | 0 | 15.814 | 0 | 0 | 0 | 0 | 0 | 0 |
| 36 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.165 | 0 | 0 | 0 | 8.212 | 0 | 2.977 | 0 | 0 | 0 |
| 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.165 | 0 | 0 | 0 | 8.212 | 0 | 1.354 | 0 | 0 |
| 38 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.775 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 39 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.775 | 0 | 0 | 0 | 0 | 0 | 0 |
| 40 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.84 | 0 | 0 | 0 | 0 | 0 |
| 41 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.84 | 0 | 0 | 0 | 0 |
| 42 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.337 | 0 | 0 | 0 |
| 43 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.341 | 0 | 0 |
| 44 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.851 | -8.299 |
| 45 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.851 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.8509 | 1.0 | standard |
| 6.75895 | 0.113011 | standard |
| 6.79059 | 0.122234 | standard |
| 6.83165 | 0.0989941 | standard |
| 6.84811 | 0.105672 | standard |
| 7.15564 | 0.0487191 | standard |
| 7.15874 | 0.0490822 | standard |
| 7.17192 | 0.0445975 | standard |
| 7.17534 | 0.0441544 | standard |
| 7.33743 | 0.106511 | standard |
| 7.34065 | 0.10651 | standard |
| 7.54927 | 0.0904332 | standard |
| 7.54976 | 0.090444 | standard |
| 7.5809 | 0.083668 | standard |
| 7.58139 | 0.0836621 | standard |
| 3.8509 | 1.0 | standard |
| 6.5307 | 0.067796 | standard |
| 6.70774 | 0.0608961 | standard |
| 6.92178 | 0.279664 | standard |
| 7.09186 | 0.0872701 | standard |
| 7.33852 | 0.205122 | standard |
| 7.41354 | 0.19228 | standard |
| 7.80941 | 0.067116 | standard |
| 3.8509 | 1.0 | standard |
| 6.62189 | 0.0831041 | standard |
| 6.75779 | 0.0729637 | standard |
| 6.88866 | 0.253112 | standard |
| 7.11081 | 0.0704901 | standard |
| 7.22795 | 0.0357791 | standard |
| 7.26985 | 0.0405 | standard |
| 7.33904 | 0.174227 | standard |
| 7.45461 | 0.160482 | standard |
| 7.71817 | 0.082163 | standard |
| 3.8509 | 1.0 | standard |
| 6.66403 | 0.0908121 | standard |
| 6.7809 | 0.0823982 | standard |
| 6.86236 | 0.174305 | standard |
| 6.88256 | 0.147278 | standard |
| 7.11597 | 0.0629683 | standard |
| 7.1279 | 0.063156 | standard |
| 7.21005 | 0.035956 | standard |
| 7.23906 | 0.0362572 | standard |
| 7.33904 | 0.17006 | standard |
| 7.47834 | 0.147413 | standard |
| 7.67602 | 0.089583 | standard |
| -0.881625 | 2.125e-06 | standard |
| 3.8509 | 1.0 | standard |
| 6.67757 | 0.090584 | standard |
| 6.78814 | 0.0949658 | standard |
| 6.85359 | 0.156294 | standard |
| 6.87903 | 0.14636 | standard |
| 7.12098 | 0.060488 | standard |
| 7.13104 | 0.0606603 | standard |
| 7.20414 | 0.0349071 | standard |
| 7.22993 | 0.0347881 | standard |
| 7.33904 | 0.168587 | standard |
| 7.48682 | 0.138433 | standard |
| 7.66253 | 0.08902 | standard |
| 3.8509 | 1.0 | standard |
| 6.68813 | 0.096132 | standard |
| 6.79391 | 0.0874745 | standard |
| 6.84645 | 0.152015 | standard |
| 6.8758 | 0.127093 | standard |
| 7.12347 | 0.059211 | standard |
| 7.13508 | 0.059451 | standard |
| 7.20033 | 0.037261 | standard |
| 7.2221 | 0.0369442 | standard |
| 7.33904 | 0.167276 | standard |
| 7.49377 | 0.140242 | standard |
| 7.65192 | 0.094533 | standard |
| 3.8509 | 1.0 | standard |
| 6.73356 | 0.107567 | standard |
| 6.81312 | 0.160501 | standard |
| 6.85932 | 0.10744 | standard |
| 7.14243 | 0.0531216 | standard |
| 7.14957 | 0.0534446 | standard |
| 7.18234 | 0.0421356 | standard |
| 7.19161 | 0.0416311 | standard |
| 7.33904 | 0.151633 | standard |
| 7.52749 | 0.123706 | standard |
| 7.60654 | 0.101613 | standard |
| 3.8509 | 1.0 | standard |
| 6.74784 | 0.110116 | standard |
| 6.80051 | 0.126553 | standard |
| 6.8258 | 0.098148 | standard |
| 6.85317 | 0.108556 | standard |
| 7.14966 | 0.0501765 | standard |
| 7.15462 | 0.0505169 | standard |
| 7.17649 | 0.0428853 | standard |
| 7.18243 | 0.0424107 | standard |
| 7.33904 | 0.131932 | standard |
| 7.53954 | 0.112567 | standard |
| 7.59226 | 0.0977044 | standard |
| 3.8509 | 1.0 | standard |
| 6.75478 | 0.11136 | standard |
| 6.79436 | 0.123134 | standard |
| 6.82947 | 0.0999681 | standard |
| 6.85 | 0.108392 | standard |
| 7.1534 | 0.0490991 | standard |
| 7.15721 | 0.0494531 | standard |
| 7.17362 | 0.0436775 | standard |
| 7.17799 | 0.0432192 | standard |
| 7.33771 | 0.115576 | standard |
| 7.34036 | 0.115576 | standard |
| 7.54574 | 0.100222 | standard |
| 7.58532 | 0.0908773 | standard |
| 3.8509 | 1.0 | standard |
| 6.75895 | 0.1131 | standard |
| 6.79059 | 0.122262 | standard |
| 6.83165 | 0.0990041 | standard |
| 6.84801 | 0.10562 | standard |
| 7.15564 | 0.0485996 | standard |
| 7.15874 | 0.0489642 | standard |
| 7.17191 | 0.0445003 | standard |
| 7.17534 | 0.0440559 | standard |
| 7.33743 | 0.1065 | standard |
| 7.34065 | 0.1065 | standard |
| 7.54927 | 0.090445 | standard |
| 7.54976 | 0.090447 | standard |
| 7.5809 | 0.0838101 | standard |
| 7.58139 | 0.0837951 | standard |
| 3.8509 | 1.0 | standard |
| 6.76162 | 0.114008 | standard |
| 6.78801 | 0.121397 | standard |
| 6.83304 | 0.0991331 | standard |
| 6.84672 | 0.10444 | standard |
| 7.15716 | 0.0481739 | standard |
| 7.15979 | 0.0485538 | standard |
| 7.17073 | 0.0451522 | standard |
| 7.17356 | 0.0447136 | standard |
| 7.33732 | 0.100979 | standard |
| 7.34075 | 0.100978 | standard |
| 7.55145 | 0.082784 | standard |
| 7.55273 | 0.082796 | standard |
| 7.57788 | 0.0795817 | standard |
| 7.57897 | 0.079569 | standard |
| 3.8509 | 1.0 | standard |
| 6.76361 | 0.115315 | standard |
| 6.78622 | 0.121437 | standard |
| 6.83413 | 0.0975661 | standard |
| 6.84583 | 0.102028 | standard |
| 7.15833 | 0.0481097 | standard |
| 7.16061 | 0.0484954 | standard |
| 7.16995 | 0.0456865 | standard |
| 7.17236 | 0.045248 | standard |
| 7.33727 | 0.0973781 | standard |
| 7.3408 | 0.0973781 | standard |
| 7.5531 | 0.077994 | standard |
| 7.55465 | 0.078085 | standard |
| 7.57571 | 0.0740947 | standard |
| 7.57726 | 0.0741575 | standard |
| 3.8509 | 1.0 | standard |
| 6.7644 | 0.11497 | standard |
| 6.78543 | 0.119898 | standard |
| 6.83453 | 0.0987371 | standard |
| 6.84544 | 0.10287 | standard |
| 7.1588 | 0.0484432 | standard |
| 7.16093 | 0.0488418 | standard |
| 7.16964 | 0.0462492 | standard |
| 7.17188 | 0.0458064 | standard |
| 7.33725 | 0.096034 | standard |
| 7.34082 | 0.096034 | standard |
| 7.55388 | 0.0765338 | standard |
| 7.55536 | 0.0765888 | standard |
| 7.57488 | 0.0721405 | standard |
| 7.57651 | 0.0721101 | standard |
| 3.8509 | 1.0 | standard |
| 6.7651 | 0.116066 | standard |
| 6.78483 | 0.120329 | standard |
| 6.83482 | 0.0982271 | standard |
| 6.84514 | 0.102129 | standard |
| 7.15917 | 0.0480462 | standard |
| 7.16116 | 0.0484432 | standard |
| 7.16932 | 0.045951 | standard |
| 7.1714 | 0.0455223 | standard |
| 7.33724 | 0.0949135 | standard |
| 7.34083 | 0.0949135 | standard |
| 7.55443 | 0.0738226 | standard |
| 7.5561 | 0.0738652 | standard |
| 7.57416 | 0.0712542 | standard |
| 7.57584 | 0.0712095 | standard |
| 3.8509 | 1.0 | standard |
| 6.76619 | 0.116534 | standard |
| 6.78374 | 0.120508 | standard |
| 6.83542 | 0.0975751 | standard |
| 6.84454 | 0.100893 | standard |
| 7.15976 | 0.0478075 | standard |
| 7.16155 | 0.0482044 | standard |
| 7.16884 | 0.0461575 | standard |
| 7.1707 | 0.0457283 | standard |
| 7.33723 | 0.0931519 | standard |
| 7.34085 | 0.0931519 | standard |
| 7.55548 | 0.0715072 | standard |
| 7.55723 | 0.0715583 | standard |
| 7.57304 | 0.0692058 | standard |
| 7.57478 | 0.069237 | standard |
| 3.8509 | 1.0 | standard |
| 6.76668 | 0.115806 | standard |
| 6.78335 | 0.119803 | standard |
| 6.83572 | 0.0989301 | standard |
| 6.84434 | 0.102203 | standard |
| 7.16011 | 0.0478656 | standard |
| 7.1618 | 0.0482515 | standard |
| 7.16869 | 0.046201 | standard |
| 7.17045 | 0.0457664 | standard |
| 7.33722 | 0.0924548 | standard |
| 7.34085 | 0.0924548 | standard |
| 7.55587 | 0.0701143 | standard |
| 7.55764 | 0.0701577 | standard |
| 7.57253 | 0.0678417 | standard |
| 7.5743 | 0.0677491 | standard |
| 3.8509 | 1.0 | standard |
| 6.76708 | 0.117866 | standard |
| 6.78285 | 0.118839 | standard |
| 6.83592 | 0.0985101 | standard |
| 6.84415 | 0.101436 | standard |
| 7.16035 | 0.0474999 | standard |
| 7.16196 | 0.0478938 | standard |
| 7.16854 | 0.046167 | standard |
| 7.1702 | 0.0457458 | standard |
| 7.33722 | 0.0918531 | standard |
| 7.34085 | 0.0918521 | standard |
| 7.55636 | 0.0695625 | standard |
| 7.55804 | 0.0696103 | standard |
| 7.57212 | 0.0677238 | standard |
| 7.57391 | 0.0684719 | standard |
| 3.8509 | 1.0 | standard |
| 6.76777 | 0.118059 | standard |
| 6.78216 | 0.118087 | standard |
| 6.83631 | 0.100028 | standard |
| 6.84375 | 0.10228 | standard |
| 7.16081 | 0.0469036 | standard |
| 7.16229 | 0.047291 | standard |
| 7.16823 | 0.0461751 | standard |
| 7.16972 | 0.0457742 | standard |
| 7.33721 | 0.090869 | standard |
| 7.34086 | 0.090869 | standard |
| 7.55704 | 0.0675686 | standard |
| 7.55875 | 0.0676197 | standard |
| 7.57142 | 0.0676494 | standard |
| 7.57313 | 0.0675709 | standard |
| 3.8509 | 1.0 | standard |
| 6.76896 | 0.118493 | standard |
| 6.78106 | 0.118506 | standard |
| 6.83691 | 0.0986831 | standard |
| 6.84315 | 0.0990691 | standard |
| 7.16141 | 0.0470987 | standard |
| 7.16268 | 0.0475057 | standard |
| 7.16775 | 0.0473168 | standard |
| 7.16901 | 0.0469076 | standard |
| 7.33721 | 0.0895053 | standard |
| 7.34087 | 0.0895053 | standard |
| 7.55811 | 0.0656118 | standard |
| 7.55985 | 0.0657075 | standard |
| 7.57021 | 0.0651146 | standard |
| 7.57206 | 0.0650104 | standard |