Methyl-ferulate
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | None | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ | |
| Note 1 | Contaminant @9.6 and singlet in aliphatic | |
| Note 2 | 23?25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| methyl ferulate | Solute | Saturated1 |
| DMSO | Solvent | 100% |
| TMS | Reference | 0.01% |
Spin System Matrix
| 16 | 17 | 18 | 24 | 22 | 26 | 23 | 25 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 3.813 | -11.5 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 3.813 | -11.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 3.813 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 6.791 | 8.2 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.123 | 1.661 | 0 | 0 | 0 | 0 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 7.321 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 7.559 | 16.006 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.48 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7 | -11.5 | -11.5 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7 | -11.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.69964 | 0.997926 | standard |
| 3.81281 | 1.0 | standard |
| 6.46407 | 0.238986 | standard |
| 6.4961 | 0.253548 | standard |
| 6.78275 | 0.235447 | standard |
| 6.79921 | 0.259532 | standard |
| 7.11381 | 0.149603 | standard |
| 7.11694 | 0.150199 | standard |
| 7.13017 | 0.135592 | standard |
| 7.1334 | 0.134905 | standard |
| 7.31962 | 0.282485 | standard |
| 7.32274 | 0.282485 | standard |
| 7.54311 | 0.253559 | standard |
| 7.57515 | 0.238994 | standard |
| 3.69989 | 1.0 | standard |
| 3.81257 | 0.998911 | standard |
| 6.24437 | 0.15486 | standard |
| 6.64607 | 0.377971 | standard |
| 6.86266 | 0.340382 | standard |
| 7.03067 | 0.201485 | standard |
| 7.06694 | 0.231553 | standard |
| 7.30618 | 0.339978 | standard |
| 7.34127 | 0.251356 | standard |
| 7.39434 | 0.347691 | standard |
| 7.79484 | 0.155028 | standard |
| 3.69969 | 0.998856 | standard |
| 3.81276 | 1.00001 | standard |
| 6.33066 | 0.184696 | standard |
| 6.59748 | 0.30249 | standard |
| 6.7097 | 0.152499 | standard |
| 6.84558 | 0.331376 | standard |
| 7.05531 | 0.184566 | standard |
| 7.08066 | 0.207158 | standard |
| 7.19167 | 0.0758912 | standard |
| 7.21671 | 0.115887 | standard |
| 7.30951 | 0.309989 | standard |
| 7.33466 | 0.250401 | standard |
| 7.44173 | 0.305003 | standard |
| 7.70845 | 0.184858 | standard |
| 3.69966 | 0.997971 | standard |
| 3.8128 | 1.0 | standard |
| 6.37113 | 0.200141 | standard |
| 6.57119 | 0.28938 | standard |
| 6.73237 | 0.173498 | standard |
| 6.83453 | 0.313783 | standard |
| 7.06986 | 0.174975 | standard |
| 7.08913 | 0.193299 | standard |
| 7.17215 | 0.0909061 | standard |
| 7.19148 | 0.117131 | standard |
| 7.312 | 0.302465 | standard |
| 7.33132 | 0.256973 | standard |
| 7.46803 | 0.290382 | standard |
| 7.66809 | 0.200268 | standard |
| 3.69965 | 0.998752 | standard |
| 3.8128 | 1.0 | standard |
| 6.38412 | 0.205291 | standard |
| 6.56196 | 0.284946 | standard |
| 6.73961 | 0.181198 | standard |
| 6.83051 | 0.308046 | standard |
| 7.07504 | 0.171306 | standard |
| 7.09235 | 0.188076 | standard |
| 7.16597 | 0.0962477 | standard |
| 7.18326 | 0.118806 | standard |
| 7.3129 | 0.300307 | standard |
| 7.33018 | 0.260149 | standard |
| 7.47725 | 0.285649 | standard |
| 7.65509 | 0.205403 | standard |
| 3.69965 | 0.999422 | standard |
| 3.81281 | 1.0 | standard |
| 6.39444 | 0.209708 | standard |
| 6.55442 | 0.28111 | standard |
| 6.74526 | 0.187767 | standard |
| 6.82709 | 0.302816 | standard |
| 7.07935 | 0.168476 | standard |
| 7.09497 | 0.183909 | standard |
| 7.16122 | 0.10078 | standard |
| 7.17683 | 0.120577 | standard |
| 7.31361 | 0.29824 | standard |
| 7.32932 | 0.262233 | standard |
| 7.48469 | 0.281628 | standard |
| 7.64478 | 0.209807 | standard |
| 3.69964 | 1.0 | standard |
| 3.81281 | 0.999817 | standard |
| 6.43887 | 0.228119 | standard |
| 6.51882 | 0.264379 | standard |
| 6.76946 | 0.217384 | standard |
| 6.81042 | 0.277023 | standard |
| 7.10015 | 0.155624 | standard |
| 7.10802 | 0.164311 | standard |
| 7.14111 | 0.12165 | standard |
| 7.14898 | 0.130351 | standard |
| 7.31728 | 0.290245 | standard |
| 7.3252 | 0.272634 | standard |
| 7.5203 | 0.264463 | standard |
| 7.60034 | 0.228155 | standard |
| 3.69964 | 1.0 | standard |
| 3.81281 | 0.999654 | standard |
| 6.45296 | 0.234279 | standard |
| 6.50632 | 0.258524 | standard |
| 6.777 | 0.227507 | standard |
| 6.80427 | 0.267522 | standard |
| 7.10761 | 0.150854 | standard |
| 7.11293 | 0.157053 | standard |
| 7.13489 | 0.128513 | standard |
| 7.1402 | 0.133924 | standard |
| 7.31857 | 0.287798 | standard |
| 7.32383 | 0.275958 | standard |
| 7.5328 | 0.258557 | standard |
| 7.58616 | 0.234298 | standard |
| 3.69964 | 0.999356 | standard |
| 3.81281 | 1.0 | standard |
| 6.46 | 0.23732 | standard |
| 6.49997 | 0.255521 | standard |
| 6.78067 | 0.23261 | standard |
| 6.8011 | 0.262611 | standard |
| 7.11145 | 0.150803 | standard |
| 7.11543 | 0.151374 | standard |
| 7.13198 | 0.132825 | standard |
| 7.13586 | 0.136637 | standard |
| 7.31924 | 0.285269 | standard |
| 7.32312 | 0.280744 | standard |
| 7.53924 | 0.255538 | standard |
| 7.57922 | 0.237331 | standard |
| 3.69964 | 0.999733 | standard |
| 3.81281 | 1.0 | standard |
| 6.46407 | 0.239204 | standard |
| 6.4961 | 0.253775 | standard |
| 6.78275 | 0.235663 | standard |
| 6.79921 | 0.259762 | standard |
| 7.11381 | 0.149724 | standard |
| 7.11694 | 0.150322 | standard |
| 7.13017 | 0.135705 | standard |
| 7.1334 | 0.135019 | standard |
| 7.31962 | 0.28272 | standard |
| 7.32275 | 0.282719 | standard |
| 7.54311 | 0.253786 | standard |
| 7.57515 | 0.239212 | standard |
| 3.69964 | 1.0 | standard |
| 3.81281 | 0.997857 | standard |
| 6.46684 | 0.240217 | standard |
| 6.49352 | 0.252352 | standard |
| 6.78424 | 0.237474 | standard |
| 6.79793 | 0.257547 | standard |
| 7.11538 | 0.147842 | standard |
| 7.11804 | 0.148487 | standard |
| 7.12897 | 0.137102 | standard |
| 7.13163 | 0.136399 | standard |
| 7.31981 | 0.281312 | standard |
| 7.32246 | 0.281311 | standard |
| 7.54569 | 0.252359 | standard |
| 7.57237 | 0.240223 | standard |
| 3.69964 | 0.998184 | standard |
| 3.81281 | 1.0 | standard |
| 6.46873 | 0.241137 | standard |
| 6.49164 | 0.251541 | standard |
| 6.78523 | 0.238967 | standard |
| 6.79693 | 0.25618 | standard |
| 7.11647 | 0.147027 | standard |
| 7.11874 | 0.147698 | standard |
| 7.12817 | 0.137933 | standard |
| 7.13045 | 0.137214 | standard |
| 7.31999 | 0.281354 | standard |
| 7.32227 | 0.281354 | standard |
| 7.54758 | 0.25155 | standard |
| 7.57039 | 0.241145 | standard |
| 3.69964 | 0.998068 | standard |
| 3.81281 | 1.0 | standard |
| 6.46952 | 0.246333 | standard |
| 6.49085 | 0.246333 | standard |
| 6.78563 | 0.239535 | standard |
| 6.79654 | 0.255602 | standard |
| 7.11696 | 0.147288 | standard |
| 7.11904 | 0.147957 | standard |
| 7.12787 | 0.138804 | standard |
| 7.12995 | 0.138091 | standard |
| 7.32009 | 0.281144 | standard |
| 7.32223 | 0.280369 | standard |
| 7.54827 | 0.246338 | standard |
| 7.5696 | 0.246336 | standard |
| 3.69964 | 0.997914 | standard |
| 3.81281 | 1.0 | standard |
| 6.47021 | 0.246317 | standard |
| 6.49025 | 0.246318 | standard |
| 6.78602 | 0.240027 | standard |
| 6.79624 | 0.25509 | standard |
| 7.11735 | 0.146425 | standard |
| 7.11935 | 0.147088 | standard |
| 7.12757 | 0.138542 | standard |
| 7.12956 | 0.137836 | standard |
| 7.32019 | 0.281371 | standard |
| 7.32218 | 0.281371 | standard |
| 7.54897 | 0.246321 | standard |
| 7.569 | 0.24632 | standard |
| 3.69964 | 1.0 | standard |
| 3.81281 | 0.999912 | standard |
| 6.4714 | 0.246574 | standard |
| 6.48916 | 0.246574 | standard |
| 6.78662 | 0.241132 | standard |
| 6.79564 | 0.254535 | standard |
| 7.11805 | 0.147324 | standard |
| 7.11974 | 0.147967 | standard |
| 7.12706 | 0.138633 | standard |
| 7.12887 | 0.13791 | standard |
| 7.32028 | 0.28056 | standard |
| 7.32209 | 0.28056 | standard |
| 7.55006 | 0.246577 | standard |
| 7.56781 | 0.246576 | standard |
| 3.69964 | 0.997863 | standard |
| 3.81281 | 1.0 | standard |
| 6.4718 | 0.246322 | standard |
| 6.48866 | 0.246322 | standard |
| 6.78682 | 0.241208 | standard |
| 6.79545 | 0.253895 | standard |
| 7.11824 | 0.14517 | standard |
| 7.11995 | 0.145852 | standard |
| 7.12686 | 0.138682 | standard |
| 7.12858 | 0.137964 | standard |
| 7.32028 | 0.280278 | standard |
| 7.32199 | 0.280278 | standard |
| 7.55055 | 0.24633 | standard |
| 7.56731 | 0.24633 | standard |
| 3.69964 | 0.998492 | standard |
| 3.81281 | 1.0 | standard |
| 6.4723 | 0.246405 | standard |
| 6.48827 | 0.246405 | standard |
| 6.78702 | 0.24159 | standard |
| 6.79525 | 0.253647 | standard |
| 7.11853 | 0.145224 | standard |
| 7.12015 | 0.145901 | standard |
| 7.12677 | 0.140978 | standard |
| 7.12827 | 0.140312 | standard |
| 7.32038 | 0.280731 | standard |
| 7.32199 | 0.280731 | standard |
| 7.55095 | 0.246408 | standard |
| 7.56692 | 0.246407 | standard |
| 3.69964 | 0.998695 | standard |
| 3.81281 | 1.0 | standard |
| 6.47299 | 0.246431 | standard |
| 6.48757 | 0.246431 | standard |
| 6.78741 | 0.242186 | standard |
| 6.79485 | 0.253149 | standard |
| 7.11892 | 0.143837 | standard |
| 7.12045 | 0.144534 | standard |
| 7.12646 | 0.1403 | standard |
| 7.12788 | 0.139618 | standard |
| 7.32047 | 0.282662 | standard |
| 7.32189 | 0.282662 | standard |
| 7.55164 | 0.246433 | standard |
| 7.56622 | 0.246433 | standard |
| 3.69964 | 0.998938 | standard |
| 3.81281 | 1.0 | standard |
| 6.47418 | 0.24647 | standard |
| 6.48648 | 0.24647 | standard |
| 6.78801 | 0.247676 | standard |
| 6.79436 | 0.247676 | standard |
| 7.11962 | 0.141997 | standard |
| 7.12085 | 0.142686 | standard |
| 7.12596 | 0.142686 | standard |
| 7.1272 | 0.141997 | standard |
| 7.32057 | 0.281184 | standard |
| 7.3218 | 0.281184 | standard |
| 7.55273 | 0.246471 | standard |
| 7.56503 | 0.246471 | standard |