Phthalic-acid-diethyl-ester
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01693 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 | |
| Note 1 | 27,28?29,30 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Phthalic acid diethyl ester | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 17 | 18 | 19 | 23 | 24 | 29 | 28 | 27 | 30 | 25 | 26 | 20 | 21 | 22 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1.373 | -12.5 | -12.5 | 7.206 | 7.206 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 1.373 | -12.5 | 7.206 | 7.206 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 1.373 | 7.206 | 7.206 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 4.372 | -12.4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 4.372 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 7.727 | 7.091 | 1.979 | 0 | 0 | 0 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 7.536 | 4.987 | 1.992 | 0 | 0 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.535 | 7.091 | 0 | 0 | 0 | 0 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.727 | 0 | 0 | 0 | 0 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.372 | -12.4 | 7.206 | 7.206 | 7.206 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.372 | 7.206 | 7.206 | 7.206 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.373 | -12.5 | -12.5 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.373 | -12.5 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.373 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.35876 | 0.511617 | standard |
| 1.37318 | 1.0006 | standard |
| 1.38757 | 0.512055 | standard |
| 4.35087 | 0.175745 | standard |
| 4.36522 | 0.50422 | standard |
| 4.37964 | 0.50389 | standard |
| 4.39408 | 0.175628 | standard |
| 7.5259 | 0.268154 | standard |
| 7.53288 | 0.247087 | standard |
| 7.53713 | 0.253346 | standard |
| 7.54406 | 0.319353 | standard |
| 7.71852 | 0.320037 | standard |
| 7.72552 | 0.254504 | standard |
| 7.72973 | 0.245315 | standard |
| 7.73667 | 0.268676 | standard |
| 1.18866 | 0.440878 | standard |
| 1.36798 | 1.0 | standard |
| 1.54716 | 0.562424 | standard |
| 4.11134 | 0.2012 | standard |
| 4.28952 | 0.509765 | standard |
| 4.46893 | 0.456183 | standard |
| 4.64943 | 0.142284 | standard |
| 7.37064 | 0.059803 | standard |
| 7.40169 | 0.066433 | standard |
| 7.47829 | 0.141213 | standard |
| 7.55134 | 0.218351 | standard |
| 7.60921 | 0.727596 | standard |
| 7.65337 | 0.727956 | standard |
| 7.71124 | 0.218343 | standard |
| 7.78419 | 0.141455 | standard |
| 7.861 | 0.066398 | standard |
| 7.892 | 0.0597612 | standard |
| 1.251 | 0.467219 | standard |
| 1.37083 | 1.0 | standard |
| 1.49065 | 0.545017 | standard |
| 4.19623 | 0.193535 | standard |
| 4.31584 | 0.509774 | standard |
| 4.43567 | 0.475273 | standard |
| 4.55568 | 0.153831 | standard |
| 7.43421 | 0.087365 | standard |
| 7.45021 | 0.0927897 | standard |
| 7.5043 | 0.210896 | standard |
| 7.54701 | 0.183307 | standard |
| 7.59327 | 0.465374 | standard |
| 7.66931 | 0.465351 | standard |
| 7.71567 | 0.18316 | standard |
| 7.75833 | 0.210575 | standard |
| 7.81236 | 0.0927928 | standard |
| 7.82837 | 0.087366 | standard |
| 1.2819 | 0.478861 | standard |
| 1.37188 | 1.00001 | standard |
| 1.46179 | 0.537067 | standard |
| 4.23953 | 0.189189 | standard |
| 4.32938 | 0.509873 | standard |
| 4.41931 | 0.484396 | standard |
| 4.50931 | 0.159562 | standard |
| 7.46453 | 0.112435 | standard |
| 7.47267 | 0.116912 | standard |
| 7.51366 | 0.215558 | standard |
| 7.52692 | 0.166909 | standard |
| 7.54461 | 0.179942 | standard |
| 7.58199 | 0.403592 | standard |
| 7.68055 | 0.401961 | standard |
| 7.71796 | 0.179255 | standard |
| 7.73578 | 0.166827 | standard |
| 7.74896 | 0.214665 | standard |
| 7.79002 | 0.116897 | standard |
| 7.79816 | 0.112487 | standard |
| 1.2922 | 0.4848 | standard |
| 1.37214 | 1.0 | standard |
| 1.45208 | 0.532089 | standard |
| 4.25404 | 0.187962 | standard |
| 4.33398 | 0.507495 | standard |
| 4.41391 | 0.489259 | standard |
| 4.4939 | 0.16159 | standard |
| 7.47423 | 0.124571 | standard |
| 7.47983 | 0.128157 | standard |
| 7.51669 | 0.217486 | standard |
| 7.5306 | 0.172278 | standard |
| 7.54366 | 0.182021 | standard |
| 7.57759 | 0.388529 | standard |
| 7.68499 | 0.388526 | standard |
| 7.71892 | 0.180779 | standard |
| 7.73197 | 0.171781 | standard |
| 7.74594 | 0.215593 | standard |
| 7.7829 | 0.128641 | standard |
| 7.78825 | 0.125206 | standard |
| 1.30037 | 0.490057 | standard |
| 1.37235 | 1.0 | standard |
| 1.44429 | 0.528606 | standard |
| 4.26574 | 0.186908 | standard |
| 4.33768 | 0.507228 | standard |
| 4.40966 | 0.491049 | standard |
| 4.48162 | 0.16311 | standard |
| 7.48532 | 0.139446 | standard |
| 7.51899 | 0.21841 | standard |
| 7.53317 | 0.177662 | standard |
| 7.5429 | 0.184864 | standard |
| 7.57395 | 0.377783 | standard |
| 7.68862 | 0.37571 | standard |
| 7.71971 | 0.186532 | standard |
| 7.72953 | 0.178677 | standard |
| 7.74355 | 0.219429 | standard |
| 7.77737 | 0.13953 | standard |
| 1.33698 | 0.508615 | standard |
| 1.37299 | 1.00005 | standard |
| 1.409 | 0.514948 | standard |
| 4.31871 | 0.175578 | standard |
| 4.3547 | 0.497553 | standard |
| 4.3907 | 0.509191 | standard |
| 4.42668 | 0.17555 | standard |
| 7.51089 | 0.21604 | standard |
| 7.52837 | 0.237805 | standard |
| 7.53875 | 0.241703 | standard |
| 7.55619 | 0.343083 | standard |
| 7.70644 | 0.345705 | standard |
| 7.72387 | 0.240582 | standard |
| 7.73421 | 0.238624 | standard |
| 7.75173 | 0.214097 | standard |
| 1.34914 | 0.511235 | standard |
| 1.37313 | 1.0 | standard |
| 1.39711 | 0.511234 | standard |
| 4.3365 | 0.175333 | standard |
| 4.36056 | 0.503622 | standard |
| 4.38457 | 0.503325 | standard |
| 4.40855 | 0.175404 | standard |
| 7.51941 | 0.244651 | standard |
| 7.53101 | 0.245167 | standard |
| 7.53802 | 0.255237 | standard |
| 7.54957 | 0.33162 | standard |
| 7.71301 | 0.33073 | standard |
| 7.72458 | 0.255597 | standard |
| 7.73159 | 0.246365 | standard |
| 7.74322 | 0.242035 | standard |
| 1.35519 | 0.512119 | standard |
| 1.37318 | 1.00038 | standard |
| 1.39117 | 0.512119 | standard |
| 4.34547 | 0.175614 | standard |
| 4.36345 | 0.504272 | standard |
| 4.38146 | 0.503836 | standard |
| 4.39948 | 0.175577 | standard |
| 7.52347 | 0.260201 | standard |
| 7.53219 | 0.246935 | standard |
| 7.53748 | 0.258446 | standard |
| 7.54619 | 0.327021 | standard |
| 7.71644 | 0.324248 | standard |
| 7.72513 | 0.256835 | standard |
| 7.73037 | 0.247627 | standard |
| 7.73916 | 0.256678 | standard |
| 1.35876 | 0.511322 | standard |
| 1.37318 | 1.0006 | standard |
| 1.38757 | 0.512049 | standard |
| 4.35087 | 0.17573 | standard |
| 4.36522 | 0.50364 | standard |
| 4.37964 | 0.503879 | standard |
| 4.39408 | 0.17562 | standard |
| 7.5259 | 0.268084 | standard |
| 7.53288 | 0.247007 | standard |
| 7.53713 | 0.253262 | standard |
| 7.54406 | 0.319338 | standard |
| 7.71852 | 0.319936 | standard |
| 7.72551 | 0.254412 | standard |
| 7.72973 | 0.245229 | standard |
| 7.73667 | 0.268605 | standard |
| 1.36116 | 0.512173 | standard |
| 1.37318 | 1.00086 | standard |
| 1.38519 | 0.512036 | standard |
| 4.35444 | 0.175777 | standard |
| 4.36641 | 0.50439 | standard |
| 4.3784 | 0.504405 | standard |
| 4.39041 | 0.175721 | standard |
| 7.52754 | 0.274556 | standard |
| 7.53332 | 0.242964 | standard |
| 7.53684 | 0.252231 | standard |
| 7.54262 | 0.314501 | standard |
| 7.71996 | 0.316007 | standard |
| 7.72576 | 0.249138 | standard |
| 7.72929 | 0.241158 | standard |
| 7.73514 | 0.275391 | standard |
| 1.3629 | 0.512414 | standard |
| 1.37318 | 1.00116 | standard |
| 1.38346 | 0.511438 | standard |
| 4.35696 | 0.17593 | standard |
| 4.36727 | 0.50502 | standard |
| 4.37758 | 0.505046 | standard |
| 4.38783 | 0.17583 | standard |
| 7.52868 | 0.279143 | standard |
| 7.53365 | 0.232681 | standard |
| 7.53668 | 0.2454 | standard |
| 7.54163 | 0.310722 | standard |
| 7.721 | 0.315399 | standard |
| 7.72595 | 0.242677 | standard |
| 7.72895 | 0.23711 | standard |
| 7.73395 | 0.277064 | standard |
| 1.36359 | 0.51256 | standard |
| 1.37318 | 1.00133 | standard |
| 1.38278 | 0.511975 | standard |
| 4.358 | 0.175811 | standard |
| 4.3676 | 0.504596 | standard |
| 4.37721 | 0.503932 | standard |
| 4.38679 | 0.176066 | standard |
| 7.52908 | 0.280229 | standard |
| 7.53375 | 0.229384 | standard |
| 7.53658 | 0.240478 | standard |
| 7.54123 | 0.308796 | standard |
| 7.7214 | 0.313816 | standard |
| 7.72604 | 0.239033 | standard |
| 7.72885 | 0.234126 | standard |
| 7.7335 | 0.281081 | standard |
| 1.36421 | 0.512138 | standard |
| 1.37323 | 1.0 | standard |
| 1.38217 | 0.511526 | standard |
| 4.3589 | 0.175496 | standard |
| 4.3679 | 0.503747 | standard |
| 4.3769 | 0.503352 | standard |
| 4.3859 | 0.175747 | standard |
| 7.52947 | 0.28038 | standard |
| 7.53386 | 0.226134 | standard |
| 7.53647 | 0.237777 | standard |
| 7.54083 | 0.306388 | standard |
| 7.7218 | 0.312517 | standard |
| 7.7261 | 0.235086 | standard |
| 7.72875 | 0.230133 | standard |
| 7.73311 | 0.281613 | standard |
| 1.3652 | 0.511499 | standard |
| 1.37323 | 1.0 | standard |
| 1.38118 | 0.511104 | standard |
| 4.36043 | 0.175658 | standard |
| 4.36839 | 0.50302 | standard |
| 4.37639 | 0.503854 | standard |
| 4.38442 | 0.175487 | standard |
| 7.53012 | 0.282762 | standard |
| 7.53409 | 0.220624 | standard |
| 7.53628 | 0.225958 | standard |
| 7.54024 | 0.302931 | standard |
| 7.72239 | 0.310271 | standard |
| 7.72624 | 0.222403 | standard |
| 7.72854 | 0.224268 | standard |
| 7.73251 | 0.28291 | standard |
| 1.3656 | 0.511777 | standard |
| 1.37323 | 1.0 | standard |
| 1.38076 | 0.512254 | standard |
| 4.36103 | 0.175655 | standard |
| 4.36862 | 0.503299 | standard |
| 4.37619 | 0.504233 | standard |
| 4.38377 | 0.175329 | standard |
| 7.53042 | 0.283519 | standard |
| 7.5342 | 0.217374 | standard |
| 7.53627 | 0.222472 | standard |
| 7.53999 | 0.307325 | standard |
| 7.72264 | 0.303747 | standard |
| 7.72629 | 0.224598 | standard |
| 7.72845 | 0.215334 | standard |
| 7.73221 | 0.283698 | standard |
| 1.36599 | 0.511562 | standard |
| 1.37323 | 1.0 | standard |
| 1.38039 | 0.511032 | standard |
| 4.36162 | 0.175687 | standard |
| 4.36879 | 0.50291 | standard |
| 4.37599 | 0.503947 | standard |
| 4.38323 | 0.175498 | standard |
| 7.53071 | 0.284005 | standard |
| 7.53423 | 0.21458 | standard |
| 7.53614 | 0.218876 | standard |
| 7.53974 | 0.299889 | standard |
| 7.72289 | 0.308789 | standard |
| 7.72637 | 0.220322 | standard |
| 7.72842 | 0.21757 | standard |
| 7.73191 | 0.284251 | standard |
| 1.36669 | 0.511863 | standard |
| 1.37323 | 1.0 | standard |
| 1.37977 | 0.511818 | standard |
| 4.36261 | 0.175639 | standard |
| 4.36915 | 0.503974 | standard |
| 4.37569 | 0.502412 | standard |
| 4.38223 | 0.175616 | standard |
| 7.53111 | 0.285329 | standard |
| 7.53437 | 0.209933 | standard |
| 7.536 | 0.212816 | standard |
| 7.53934 | 0.297139 | standard |
| 7.72328 | 0.305833 | standard |
| 7.72633 | 0.205963 | standard |
| 7.72657 | 0.206059 | standard |
| 7.72826 | 0.209604 | standard |
| 7.73152 | 0.287176 | standard |
| 1.36768 | 0.511592 | standard |
| 1.37323 | 1.0 | standard |
| 1.37878 | 0.511593 | standard |
| 4.3641 | 0.175529 | standard |
| 4.36965 | 0.503869 | standard |
| 4.3752 | 0.503917 | standard |
| 4.3807 | 0.175015 | standard |
| 7.53176 | 0.281737 | standard |
| 7.53463 | 0.202414 | standard |
| 7.53583 | 0.207577 | standard |
| 7.5387 | 0.299886 | standard |
| 7.72388 | 0.302754 | standard |
| 7.7265 | 0.208102 | standard |
| 7.72667 | 0.20798 | standard |
| 7.728 | 0.198856 | standard |
| 7.73087 | 0.290696 | standard |