2-Methylnaphthalene-1,4-dione
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.05879 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 | |
| Note 1 | Not sure about 17,18,19,20 | |
| Note 2 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-methylnaphthalene-1,4-dione | solute | 100mM |
| DMSO | solvent | 100.0% |
| TMS | reference | 0.05% |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|
| 14 | 2.105 | -12.4 | 0 | 0 | 0 | 0 | 0 | 1.33 |
| 15 | 0 | 2.105 | 0 | 0 | 0 | 0 | 0 | 1.33 |
| 16 | 0 | 0 | 2.105 | 0 | 0 | 0 | 0 | 1.33 |
| 17 | 0 | 0 | 0 | 7.714 | 7.78 | 7.47 | 1.33 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.734 | 1.33 | 8.05 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.041 | 0.5 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 8.047 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.659 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.11138 | 1.00011 | standard |
| 2.11444 | 1.00011 | standard |
| 6.97163 | 0.0949069 | standard |
| 6.97468 | 0.255778 | standard |
| 6.97765 | 0.255992 | standard |
| 6.9806 | 0.0957875 | standard |
| 7.84488 | 0.0935412 | standard |
| 7.85341 | 0.169967 | standard |
| 7.86177 | 0.0954923 | standard |
| 7.86554 | 0.087388 | standard |
| 7.93742 | 0.0251987 | standard |
| 7.94841 | 0.0348192 | standard |
| 7.95336 | 0.0567248 | standard |
| 7.95738 | 0.0352 | standard |
| 7.96248 | 0.0590883 | standard |
| 7.97336 | 0.0374172 | standard |
| 7.98393 | 0.0496543 | standard |
| 7.99278 | 0.0805034 | standard |
| 8.00132 | 0.0517044 | standard |
| 8.00869 | 0.0417751 | standard |
| 8.01756 | 0.0196594 | standard |
| -0.867838 | 2.0125e-05 | standard |
| 2.09414 | 1.00001 | standard |
| 2.13153 | 1.00001 | standard |
| 6.92038 | 0.0958297 | standard |
| 6.95765 | 0.25559 | standard |
| 6.9951 | 0.255629 | standard |
| 7.03245 | 0.095937 | standard |
| 7.91557 | 0.493488 | standard |
| 8.07609 | 0.0398811 | standard |
| 2.1004 | 1.0 | standard |
| 2.12537 | 1.0 | standard |
| 6.93891 | 0.095511 | standard |
| 6.96378 | 0.255339 | standard |
| 6.98878 | 0.255363 | standard |
| 7.01362 | 0.095592 | standard |
| 7.78924 | 0.0505942 | standard |
| 7.85411 | 0.195699 | standard |
| 7.90328 | 0.312416 | standard |
| 7.92632 | 0.300339 | standard |
| 7.97683 | 0.181756 | standard |
| 8.05149 | 0.0510092 | standard |
| 8.08938 | 0.0258971 | standard |
| 2.10356 | 1.00003 | standard |
| 2.12223 | 1.00012 | standard |
| 6.94817 | 0.0954039 | standard |
| 6.96681 | 0.255183 | standard |
| 6.98558 | 0.255177 | standard |
| 7.00426 | 0.095376 | standard |
| 7.7701 | 0.0256763 | standard |
| 7.80727 | 0.0643551 | standard |
| 7.85324 | 0.186254 | standard |
| 7.89584 | 0.233554 | standard |
| 7.93232 | 0.20852 | standard |
| 7.97995 | 0.1528 | standard |
| 8.02223 | 0.0533441 | standard |
| 8.03245 | 0.0530251 | standard |
| 8.13669 | 0.00530612 | standard |
| 2.10457 | 1.00012 | standard |
| 2.12122 | 1.00001 | standard |
| 6.95133 | 0.0954147 | standard |
| 6.9679 | 0.255346 | standard |
| 6.9845 | 0.255337 | standard |
| 7.0011 | 0.0953751 | standard |
| 7.78156 | 0.029097 | standard |
| 7.81707 | 0.062831 | standard |
| 7.85309 | 0.183205 | standard |
| 7.89301 | 0.213018 | standard |
| 7.93411 | 0.180196 | standard |
| 7.9818 | 0.141978 | standard |
| 8.03047 | 0.0526174 | standard |
| 8.12033 | 0.00572713 | standard |
| 2.10544 | 0.999981 | standard |
| 2.12036 | 1.00013 | standard |
| 6.95379 | 0.0953692 | standard |
| 6.96869 | 0.255098 | standard |
| 6.98371 | 0.255086 | standard |
| 6.99864 | 0.0953198 | standard |
| 7.79073 | 0.0327791 | standard |
| 7.85286 | 0.183745 | standard |
| 7.89084 | 0.198636 | standard |
| 7.93568 | 0.159855 | standard |
| 7.94958 | 0.144549 | standard |
| 7.98357 | 0.134697 | standard |
| 8.02801 | 0.0558321 | standard |
| 8.10758 | 0.006048 | standard |
| 2.10919 | 0.999553 | standard |
| 2.11661 | 1.00013 | standard |
| 6.96493 | 0.0951336 | standard |
| 6.97241 | 0.254911 | standard |
| 6.97992 | 0.254912 | standard |
| 6.9874 | 0.0951346 | standard |
| 7.83085 | 0.06925 | standard |
| 7.85238 | 0.1766 | standard |
| 7.87425 | 0.128156 | standard |
| 7.87697 | 0.128804 | standard |
| 7.90532 | 0.0236043 | standard |
| 7.9463 | 0.0871272 | standard |
| 7.9676 | 0.131899 | standard |
| 7.98813 | 0.108812 | standard |
| 8.00906 | 0.0571361 | standard |
| 8.02804 | 0.02207 | standard |
| 8.04977 | 0.010436 | standard |
| 2.11039 | 1.00012 | standard |
| 2.11543 | 1.00012 | standard |
| 6.96867 | 0.0951337 | standard |
| 6.97369 | 0.255557 | standard |
| 6.97863 | 0.255557 | standard |
| 6.98366 | 0.0951341 | standard |
| 7.83806 | 0.0863461 | standard |
| 7.85282 | 0.187208 | standard |
| 7.86733 | 0.109348 | standard |
| 7.87097 | 0.106811 | standard |
| 7.92375 | 0.022017 | standard |
| 7.9504 | 0.0688741 | standard |
| 7.96588 | 0.0688223 | standard |
| 7.96957 | 0.0721789 | standard |
| 7.97544 | 0.0771176 | standard |
| 7.99002 | 0.0961887 | standard |
| 8.00432 | 0.0535982 | standard |
| 8.01672 | 0.0312842 | standard |
| 8.03137 | 0.0144675 | standard |
| 2.11109 | 1.00014 | standard |
| 2.11473 | 1.00014 | standard |
| 6.97055 | 0.0949668 | standard |
| 6.97429 | 0.254489 | standard |
| 6.97804 | 0.254489 | standard |
| 6.98178 | 0.0949668 | standard |
| 7.84228 | 0.0935229 | standard |
| 7.85327 | 0.18182 | standard |
| 7.86387 | 0.0999258 | standard |
| 7.86763 | 0.0945814 | standard |
| 7.93237 | 0.0237238 | standard |
| 7.94629 | 0.0324461 | standard |
| 7.95227 | 0.0608492 | standard |
| 7.95718 | 0.0342068 | standard |
| 7.96389 | 0.062205 | standard |
| 7.98027 | 0.0663314 | standard |
| 7.99168 | 0.0842809 | standard |
| 8.00234 | 0.0521811 | standard |
| 8.01154 | 0.0374073 | standard |
| 8.02269 | 0.0173664 | standard |
| 2.11138 | 1.00011 | standard |
| 2.11444 | 1.00011 | standard |
| 6.97163 | 0.0948997 | standard |
| 6.97468 | 0.255774 | standard |
| 6.97765 | 0.255989 | standard |
| 6.9806 | 0.0957802 | standard |
| 7.84488 | 0.0935349 | standard |
| 7.85341 | 0.16995 | standard |
| 7.86177 | 0.0954744 | standard |
| 7.86554 | 0.0873738 | standard |
| 7.93742 | 0.0251997 | standard |
| 7.94841 | 0.0348161 | standard |
| 7.95336 | 0.0567148 | standard |
| 7.95738 | 0.035191 | standard |
| 7.96248 | 0.0590772 | standard |
| 7.97336 | 0.0374141 | standard |
| 7.98393 | 0.0496473 | standard |
| 7.99278 | 0.0805003 | standard |
| 8.00133 | 0.0517262 | standard |
| 8.00864 | 0.0419313 | standard |
| 8.01756 | 0.0196414 | standard |
| 2.11168 | 1.00014 | standard |
| 2.11414 | 1.00014 | standard |
| 6.97242 | 0.0953635 | standard |
| 6.97488 | 0.254312 | standard |
| 6.97745 | 0.254312 | standard |
| 6.97991 | 0.0953644 | standard |
| 7.84677 | 0.0892469 | standard |
| 7.85333 | 0.158182 | standard |
| 7.86029 | 0.0935912 | standard |
| 7.86404 | 0.0821197 | standard |
| 7.94068 | 0.0260978 | standard |
| 7.94988 | 0.0367082 | standard |
| 7.95395 | 0.0538438 | standard |
| 7.95732 | 0.0355591 | standard |
| 7.96166 | 0.0575942 | standard |
| 7.97067 | 0.0353733 | standard |
| 7.98621 | 0.0456344 | standard |
| 7.99358 | 0.0774072 | standard |
| 8.00067 | 0.051445 | standard |
| 8.00682 | 0.044507 | standard |
| 8.0143 | 0.0211975 | standard |
| 2.11187 | 1.00015 | standard |
| 2.11394 | 1.00015 | standard |
| 6.97291 | 0.0945196 | standard |
| 6.97508 | 0.25394 | standard |
| 6.97725 | 0.254254 | standard |
| 6.97932 | 0.0957859 | standard |
| 7.84834 | 0.084173 | standard |
| 7.85326 | 0.149498 | standard |
| 7.85929 | 0.0933833 | standard |
| 7.86299 | 0.0783851 | standard |
| 7.94306 | 0.0268171 | standard |
| 7.95091 | 0.037645 | standard |
| 7.95435 | 0.0518155 | standard |
| 7.95725 | 0.0361558 | standard |
| 7.96092 | 0.0562031 | standard |
| 7.96869 | 0.0345297 | standard |
| 7.98789 | 0.0431861 | standard |
| 7.99427 | 0.0751379 | standard |
| 8.00032 | 0.0510671 | standard |
| 8.00559 | 0.0467657 | standard |
| 8.01202 | 0.0224169 | standard |
| 2.11187 | 1.00011 | standard |
| 2.11395 | 1.00011 | standard |
| 6.97321 | 0.0959276 | standard |
| 6.97518 | 0.256383 | standard |
| 6.97715 | 0.256383 | standard |
| 6.97912 | 0.0959276 | standard |
| 7.84765 | 0.0789202 | standard |
| 7.84897 | 0.0838539 | standard |
| 7.85325 | 0.147261 | standard |
| 7.85501 | 0.126637 | standard |
| 7.85886 | 0.0950611 | standard |
| 7.86251 | 0.0777244 | standard |
| 7.94395 | 0.0272833 | standard |
| 7.95131 | 0.0383991 | standard |
| 7.95455 | 0.0513957 | standard |
| 7.95726 | 0.0366135 | standard |
| 7.96069 | 0.055792 | standard |
| 7.9679 | 0.0345796 | standard |
| 7.98859 | 0.0427018 | standard |
| 7.99447 | 0.0748672 | standard |
| 8.00013 | 0.0513795 | standard |
| 8.0051 | 0.0478984 | standard |
| 8.01103 | 0.0231538 | standard |
| 2.11197 | 1.00013 | standard |
| 2.11385 | 1.00013 | standard |
| 6.97341 | 0.0967484 | standard |
| 6.97518 | 0.255561 | standard |
| 6.97705 | 0.255184 | standard |
| 6.97892 | 0.0952241 | standard |
| 7.84794 | 0.0770386 | standard |
| 7.84942 | 0.0831529 | standard |
| 7.85322 | 0.144612 | standard |
| 7.85521 | 0.122252 | standard |
| 7.8584 | 0.0971916 | standard |
| 7.86213 | 0.0759545 | standard |
| 7.94474 | 0.027397 | standard |
| 7.95156 | 0.03953 | standard |
| 7.95465 | 0.0506344 | standard |
| 7.95715 | 0.0366011 | standard |
| 7.96053 | 0.0561633 | standard |
| 7.96711 | 0.0342605 | standard |
| 7.98918 | 0.0416617 | standard |
| 7.99477 | 0.0737475 | standard |
| 8.00004 | 0.0513632 | standard |
| 8.00465 | 0.0487088 | standard |
| 8.01024 | 0.0235015 | standard |
| 2.11207 | 1.00013 | standard |
| 2.11375 | 1.00013 | standard |
| 6.9737 | 0.0952752 | standard |
| 6.97537 | 0.2566 | standard |
| 6.97695 | 0.2566 | standard |
| 6.97863 | 0.0952752 | standard |
| 7.84839 | 0.0725922 | standard |
| 7.85028 | 0.082532 | standard |
| 7.85317 | 0.140765 | standard |
| 7.85608 | 0.121361 | standard |
| 7.86149 | 0.0736349 | standard |
| 7.94613 | 0.0278919 | standard |
| 7.95203 | 0.040396 | standard |
| 7.95495 | 0.0493928 | standard |
| 7.95717 | 0.0373031 | standard |
| 7.96004 | 0.0544234 | standard |
| 7.96602 | 0.0338982 | standard |
| 7.99017 | 0.0404226 | standard |
| 7.99516 | 0.0724514 | standard |
| 7.99987 | 0.0508028 | standard |
| 8.00396 | 0.0500465 | standard |
| 8.00896 | 0.0242843 | standard |
| 2.11217 | 1.00019 | standard |
| 2.11365 | 1.00019 | standard |
| 6.9738 | 0.0946122 | standard |
| 6.97537 | 0.253525 | standard |
| 6.97695 | 0.253525 | standard |
| 6.97853 | 0.0946122 | standard |
| 7.84865 | 0.0707972 | standard |
| 7.85066 | 0.0829079 | standard |
| 7.85318 | 0.138911 | standard |
| 7.85621 | 0.120462 | standard |
| 7.86126 | 0.0723776 | standard |
| 7.94662 | 0.0278263 | standard |
| 7.9524 | 0.0403452 | standard |
| 7.95494 | 0.0489484 | standard |
| 7.95707 | 0.0370749 | standard |
| 7.95985 | 0.0539811 | standard |
| 7.96553 | 0.0334653 | standard |
| 7.99056 | 0.0395535 | standard |
| 7.99536 | 0.0713647 | standard |
| 7.99977 | 0.0509841 | standard |
| 8.00366 | 0.0502869 | standard |
| 8.00837 | 0.0245008 | standard |
| 2.11217 | 1.00014 | standard |
| 2.11365 | 1.00014 | standard |
| 6.9739 | 0.0952823 | standard |
| 6.97537 | 0.253739 | standard |
| 6.97696 | 0.253739 | standard |
| 6.97843 | 0.0952823 | standard |
| 7.84883 | 0.0701832 | standard |
| 7.85087 | 0.0832884 | standard |
| 7.85319 | 0.138918 | standard |
| 7.85634 | 0.120866 | standard |
| 7.86096 | 0.0722478 | standard |
| 7.94712 | 0.0281568 | standard |
| 7.95263 | 0.0401591 | standard |
| 7.95504 | 0.0487091 | standard |
| 7.95709 | 0.037655 | standard |
| 7.9596 | 0.0531126 | standard |
| 7.96503 | 0.0335641 | standard |
| 7.99106 | 0.0394616 | standard |
| 7.99551 | 0.0714025 | standard |
| 7.99966 | 0.0518104 | standard |
| 8.00347 | 0.0508898 | standard |
| 8.00797 | 0.024878 | standard |
| 2.11227 | 1.00019 | standard |
| 2.11355 | 1.00019 | standard |
| 6.97409 | 0.0942511 | standard |
| 6.97547 | 0.253193 | standard |
| 6.97686 | 0.253193 | standard |
| 6.97823 | 0.0942511 | standard |
| 7.84929 | 0.0686813 | standard |
| 7.85143 | 0.0861027 | standard |
| 7.85322 | 0.137223 | standard |
| 7.85652 | 0.127743 | standard |
| 7.86058 | 0.0704353 | standard |
| 7.94801 | 0.0283172 | standard |
| 7.95287 | 0.0410312 | standard |
| 7.95525 | 0.0475815 | standard |
| 7.95709 | 0.0378882 | standard |
| 7.95943 | 0.0536692 | standard |
| 7.96424 | 0.0332373 | standard |
| 7.99175 | 0.0385867 | standard |
| 7.99576 | 0.0700177 | standard |
| 7.99962 | 0.050138 | standard |
| 8.00297 | 0.0516148 | standard |
| 8.00708 | 0.0253038 | standard |
| 2.11237 | 1.0002 | standard |
| 2.11345 | 1.0002 | standard |
| 6.97439 | 0.0938983 | standard |
| 6.97557 | 0.252873 | standard |
| 6.97676 | 0.253469 | standard |
| 6.97784 | 0.096295 | standard |
| 7.84985 | 0.0656875 | standard |
| 7.85318 | 0.140803 | standard |
| 7.85637 | 0.144447 | standard |
| 7.85989 | 0.0684591 | standard |
| 7.9493 | 0.0286929 | standard |
| 7.95353 | 0.0412439 | standard |
| 7.95544 | 0.0468196 | standard |
| 7.957 | 0.0384442 | standard |
| 7.95902 | 0.0533451 | standard |
| 7.96305 | 0.0329002 | standard |
| 7.99274 | 0.0372059 | standard |
| 7.99625 | 0.068507 | standard |
| 7.99942 | 0.0510375 | standard |
| 8.00233 | 0.053095 | standard |
| 8.0058 | 0.0261813 | standard |