Lapachol
Simulation outputs:
Parameter | Value | |
Field strength | 499.84(MHz) | |
RMSD of the fit | 0.02383 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 | |
Note 1 | 27?28 | |
Note 2 | 25?26 | |
Note 3 | remarkably sharp lines (0.4 Hz) |
Sample description:
Compound | Type | Concentration |
---|---|---|
lapachol | Solute | 100mM |
DMSO | Solvent | 100% |
TMS | Reference | 0.05mM |
Spin System Matrix
19 | 20 | 21 | 29 | 30 | 31 | 27 | 25 | 26 | 28 | 22 | 23 | 24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
19 | 1.63 | -14.9 | -14.9 | 1.533 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
20 | 0 | 1.63 | -14.9 | 1.533 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
21 | 0 | 0 | 1.63 | 1.533 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
29 | 0 | 0 | 0 | 5.124 | 7.644 | 7.288 | 0 | 0 | 0 | 0 | 1.353 | 1.353 | 1.353 |
30 | 0 | 0 | 0 | 0 | 3.16 | -12.4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
31 | 0 | 0 | 0 | 0 | 0 | 3.16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
27 | 0 | 0 | 0 | 0 | 0 | 0 | 7.988 | 7.578 | 1.284 | 0 | 0 | 0 | 0 |
25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.832 | 7.526 | 1.237 | 0 | 0 | 0 |
26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.785 | 7.744 | 0 | 0 | 0 |
28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.967 | 0 | 0 | 0 |
22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.721 | -14.9 | -14.9 |
23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.721 | -14.9 |
24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.721 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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PPM | Amplitude | Peak Type |
---|---|---|
1.62987 | 0.946894 | standard |
1.72122 | 1.00007 | standard |
3.15265 | 0.418689 | standard |
3.16754 | 0.418534 | standard |
5.10984 | 0.0692116 | standard |
5.12439 | 0.127153 | standard |
5.1389 | 0.0691189 | standard |
7.7669 | 0.129713 | standard |
7.76964 | 0.137724 | standard |
7.78187 | 0.369675 | standard |
7.78469 | 0.376516 | standard |
7.79694 | 0.296369 | standard |
7.79979 | 0.289398 | standard |
7.81649 | 0.233464 | standard |
7.81944 | 0.264586 | standard |
7.8315 | 0.388038 | standard |
7.83426 | 0.392943 | standard |
7.84644 | 0.17203 | standard |
7.84918 | 0.157633 | standard |
7.95832 | 0.441204 | standard |
7.96117 | 0.419201 | standard |
7.97345 | 0.384559 | standard |
7.97626 | 0.403579 | standard |
7.97909 | 0.466352 | standard |
7.98195 | 0.439132 | standard |
7.99398 | 0.367797 | standard |
7.99678 | 0.361608 | standard |
1.64534 | 0.809809 | standard |
1.71014 | 0.835 | standard |
3.06298 | 0.262548 | standard |
3.24861 | 0.314404 | standard |
4.95162 | 0.0566421 | standard |
5.13293 | 0.0866151 | standard |
5.31345 | 0.0414801 | standard |
7.58189 | 0.014708 | standard |
7.64205 | 0.0940972 | standard |
7.67072 | 0.0349022 | standard |
7.73224 | 0.0933292 | standard |
7.77606 | 0.195265 | standard |
7.83714 | 0.509033 | standard |
7.86375 | 0.915173 | standard |
7.87648 | 1.0 | standard |
7.90827 | 0.933569 | standard |
7.92422 | 0.908104 | standard |
7.96713 | 0.369299 | standard |
8.00819 | 0.147352 | standard |
8.05557 | 0.0767457 | standard |
8.09593 | 0.054412 | standard |
8.14307 | 0.0903001 | standard |
8.20285 | 0.0140632 | standard |
1.63437 | 0.957087 | standard |
1.71884 | 1.0 | standard |
3.09622 | 0.363502 | standard |
3.22016 | 0.406969 | standard |
5.00727 | 0.0704561 | standard |
5.12822 | 0.116167 | standard |
5.24878 | 0.0584731 | standard |
7.62812 | 0.01803 | standard |
7.64917 | 0.0199281 | standard |
7.70792 | 0.186294 | standard |
7.74882 | 0.15482 | standard |
7.77625 | 0.233797 | standard |
7.79255 | 0.291544 | standard |
7.81489 | 0.213947 | standard |
7.85082 | 0.815093 | standard |
7.86721 | 0.932615 | standard |
7.91637 | 0.911199 | standard |
7.93609 | 0.756421 | standard |
7.96974 | 0.474286 | standard |
7.98766 | 0.218208 | standard |
8.02195 | 0.168604 | standard |
8.03161 | 0.190767 | standard |
8.07158 | 0.130625 | standard |
8.08381 | 0.109618 | standard |
8.13465 | 0.019719 | standard |
1.63152 | 0.953879 | standard |
1.72045 | 1.0 | standard |
3.11251 | 0.385546 | standard |
3.20554 | 0.414653 | standard |
5.03578 | 0.070151 | standard |
5.12659 | 0.120932 | standard |
5.21734 | 0.0632832 | standard |
7.64648 | 0.0175381 | standard |
7.67259 | 0.0319951 | standard |
7.68364 | 0.0201262 | standard |
7.73374 | 0.201384 | standard |
7.74173 | 0.203376 | standard |
7.76325 | 0.210844 | standard |
7.7931 | 0.389332 | standard |
7.79734 | 0.409957 | standard |
7.82405 | 0.294045 | standard |
7.84279 | 0.636891 | standard |
7.85865 | 0.779005 | standard |
7.88698 | 0.212998 | standard |
7.92429 | 0.673666 | standard |
7.94578 | 0.607918 | standard |
7.95978 | 0.275036 | standard |
7.97167 | 0.465486 | standard |
8.00888 | 0.317777 | standard |
8.02739 | 0.160659 | standard |
8.03643 | 0.189147 | standard |
8.05839 | 0.142734 | standard |
8.09931 | 0.0203457 | standard |
1.63092 | 0.953432 | standard |
1.72073 | 1.0 | standard |
3.11791 | 0.393035 | standard |
3.20061 | 0.415441 | standard |
5.04555 | 0.0694071 | standard |
5.12609 | 0.121887 | standard |
5.20678 | 0.065195 | standard |
7.66352 | 0.0211031 | standard |
7.68672 | 0.0390452 | standard |
7.74206 | 0.2074 | standard |
7.75224 | 0.215789 | standard |
7.76745 | 0.230939 | standard |
7.79816 | 0.496029 | standard |
7.82636 | 0.334274 | standard |
7.83901 | 0.59402 | standard |
7.85561 | 0.679186 | standard |
7.87517 | 0.120621 | standard |
7.89303 | 0.1684 | standard |
7.90751 | 0.258167 | standard |
7.92765 | 0.62806 | standard |
7.94957 | 0.596382 | standard |
7.97205 | 0.526959 | standard |
8.0028 | 0.27826 | standard |
8.02657 | 0.245298 | standard |
8.04943 | 0.168088 | standard |
8.08736 | 0.02024 | standard |
1.63055 | 0.952731 | standard |
1.72088 | 1.0 | standard |
3.12224 | 0.397566 | standard |
3.19662 | 0.41647 | standard |
5.05339 | 0.0691271 | standard |
5.12579 | 0.12345 | standard |
5.1984 | 0.0660071 | standard |
7.67709 | 0.0248078 | standard |
7.69756 | 0.0445953 | standard |
7.74849 | 0.214313 | standard |
7.76054 | 0.242585 | standard |
7.77043 | 0.252018 | standard |
7.7998 | 0.584247 | standard |
7.82826 | 0.391566 | standard |
7.83579 | 0.589413 | standard |
7.85289 | 0.628467 | standard |
7.86842 | 0.134078 | standard |
7.89986 | 0.251448 | standard |
7.93045 | 0.605718 | standard |
7.95278 | 0.64009 | standard |
7.97151 | 0.490766 | standard |
7.99063 | 0.150526 | standard |
7.99789 | 0.259446 | standard |
8.00528 | 0.206435 | standard |
8.01992 | 0.321631 | standard |
8.04216 | 0.191403 | standard |
8.07786 | 0.019891 | standard |
1.62991 | 0.951032 | standard |
1.72116 | 1.0 | standard |
3.14137 | 0.415786 | standard |
3.17857 | 0.417401 | standard |
5.08838 | 0.0687441 | standard |
5.12468 | 0.126123 | standard |
5.16093 | 0.0689302 | standard |
7.73547 | 0.0639574 | standard |
7.74395 | 0.0869506 | standard |
7.77266 | 0.25493 | standard |
7.781 | 0.307369 | standard |
7.79508 | 0.252099 | standard |
7.80505 | 0.484846 | standard |
7.80762 | 0.471176 | standard |
7.81695 | 0.415027 | standard |
7.83109 | 0.351696 | standard |
7.84016 | 0.42008 | standard |
7.86815 | 0.155763 | standard |
7.87724 | 0.0977926 | standard |
7.89559 | 0.013276 | standard |
7.91915 | 0.032087 | standard |
7.94662 | 0.494626 | standard |
7.95616 | 0.285424 | standard |
7.95907 | 0.282459 | standard |
7.96773 | 0.516877 | standard |
7.9765 | 0.388377 | standard |
7.97937 | 0.392814 | standard |
7.99152 | 0.323244 | standard |
8.00028 | 0.21755 | standard |
8.00318 | 0.214514 | standard |
8.01225 | 0.291447 | standard |
8.04017 | 0.0108801 | standard |
1.62984 | 0.952557 | standard |
1.72118 | 1.0 | standard |
3.14765 | 0.420436 | standard |
3.17248 | 0.420514 | standard |
5.10024 | 0.069507 | standard |
5.12453 | 0.127365 | standard |
5.14862 | 0.0694499 | standard |
7.75341 | 0.0934079 | standard |
7.75853 | 0.112025 | standard |
7.7783 | 0.29329 | standard |
7.78336 | 0.358819 | standard |
7.80212 | 0.371227 | standard |
7.80785 | 0.474162 | standard |
7.81306 | 0.336239 | standard |
7.83138 | 0.368044 | standard |
7.83652 | 0.372938 | standard |
7.85626 | 0.16196 | standard |
7.86148 | 0.128004 | standard |
7.92321 | 0.00916603 | standard |
7.95292 | 0.463894 | standard |
7.95866 | 0.37819 | standard |
7.9739 | 0.524811 | standard |
7.97907 | 0.506637 | standard |
7.98279 | 0.405957 | standard |
7.99782 | 0.306126 | standard |
8.00342 | 0.330512 | standard |
1.62988 | 0.947191 | standard |
1.72117 | 1.0 | standard |
3.15082 | 0.419172 | standard |
3.16942 | 0.419522 | standard |
5.10629 | 0.0693983 | standard |
5.1244 | 0.126926 | standard |
5.14262 | 0.0693233 | standard |
7.76194 | 0.115143 | standard |
7.76547 | 0.128895 | standard |
7.7806 | 0.346198 | standard |
7.78432 | 0.375189 | standard |
7.79913 | 0.319635 | standard |
7.80307 | 0.311319 | standard |
7.81282 | 0.240463 | standard |
7.81676 | 0.284556 | standard |
7.83142 | 0.381015 | standard |
7.83508 | 0.382158 | standard |
7.85011 | 0.16727 | standard |
7.85374 | 0.146762 | standard |
7.95629 | 0.445076 | standard |
7.96007 | 0.411864 | standard |
7.97502 | 0.439955 | standard |
7.97711 | 0.592183 | standard |
7.97863 | 0.534447 | standard |
7.98082 | 0.485161 | standard |
7.99547 | 0.352127 | standard |
7.99925 | 0.349234 | standard |
1.62988 | 0.947194 | standard |
1.72122 | 1.00007 | standard |
3.15265 | 0.418652 | standard |
3.16754 | 0.418614 | standard |
5.1099 | 0.0692963 | standard |
5.1244 | 0.126835 | standard |
5.13892 | 0.0689963 | standard |
7.7669 | 0.129738 | standard |
7.76964 | 0.137745 | standard |
7.78187 | 0.369711 | standard |
7.78469 | 0.37654 | standard |
7.79694 | 0.296351 | standard |
7.79979 | 0.289382 | standard |
7.81649 | 0.233466 | standard |
7.81944 | 0.264575 | standard |
7.8315 | 0.388059 | standard |
7.83426 | 0.39296 | standard |
7.84644 | 0.172043 | standard |
7.84918 | 0.157651 | standard |
7.95832 | 0.441209 | standard |
7.96117 | 0.419206 | standard |
7.97345 | 0.384441 | standard |
7.97626 | 0.402629 | standard |
7.97914 | 0.468033 | standard |
7.98194 | 0.440064 | standard |
7.99398 | 0.367829 | standard |
7.99678 | 0.361641 | standard |
1.62983 | 0.95099 | standard |
1.72122 | 1.00009 | standard |
3.15394 | 0.42182 | standard |
3.1663 | 0.421967 | standard |
5.11224 | 0.0694323 | standard |
5.12435 | 0.127085 | standard |
5.13644 | 0.0694246 | standard |
7.77007 | 0.142247 | standard |
7.77232 | 0.148537 | standard |
7.7826 | 0.382834 | standard |
7.7849 | 0.382246 | standard |
7.79526 | 0.283879 | standard |
7.79751 | 0.274855 | standard |
7.81896 | 0.232483 | standard |
7.82132 | 0.252177 | standard |
7.8315 | 0.395519 | standard |
7.83374 | 0.398283 | standard |
7.84406 | 0.17882 | standard |
7.84621 | 0.168069 | standard |
7.95971 | 0.43346 | standard |
7.96201 | 0.425337 | standard |
7.97246 | 0.387631 | standard |
7.97466 | 0.387401 | standard |
7.98044 | 0.444308 | standard |
7.98274 | 0.435533 | standard |
7.99294 | 0.372806 | standard |
7.99519 | 0.373567 | standard |
1.62982 | 0.953471 | standard |
1.7212 | 1.00004 | standard |
3.15483 | 0.420506 | standard |
3.16541 | 0.420361 | standard |
5.114 | 0.0696155 | standard |
5.12437 | 0.127317 | standard |
5.13471 | 0.0694082 | standard |
7.77225 | 0.1493 | standard |
7.77421 | 0.154362 | standard |
7.7831 | 0.387658 | standard |
7.785 | 0.383233 | standard |
7.79397 | 0.271708 | standard |
7.79583 | 0.264871 | standard |
7.82085 | 0.230523 | standard |
7.82271 | 0.245265 | standard |
7.83156 | 0.399583 | standard |
7.83342 | 0.401967 | standard |
7.84227 | 0.180726 | standard |
7.84413 | 0.17235 | standard |
7.9607 | 0.429452 | standard |
7.96261 | 0.421692 | standard |
7.97166 | 0.385078 | standard |
7.97357 | 0.384633 | standard |
7.98143 | 0.434419 | standard |
7.98339 | 0.431396 | standard |
7.99219 | 0.37401 | standard |
7.9941 | 0.377286 | standard |
1.62987 | 0.940231 | standard |
1.72117 | 1.0 | standard |
3.15512 | 0.418538 | standard |
3.16511 | 0.418577 | standard |
5.11466 | 0.0690868 | standard |
5.12431 | 0.126975 | standard |
5.13402 | 0.068998 | standard |
7.77314 | 0.15229 | standard |
7.7749 | 0.156804 | standard |
7.78324 | 0.378108 | standard |
7.785 | 0.380822 | standard |
7.79337 | 0.262668 | standard |
7.79523 | 0.25654 | standard |
7.82154 | 0.230772 | standard |
7.8233 | 0.240297 | standard |
7.83156 | 0.400827 | standard |
7.83332 | 0.399352 | standard |
7.84158 | 0.180361 | standard |
7.84334 | 0.172882 | standard |
7.9611 | 0.426159 | standard |
7.96286 | 0.429571 | standard |
7.97136 | 0.384663 | standard |
7.97307 | 0.384777 | standard |
7.98183 | 0.429414 | standard |
7.98364 | 0.423447 | standard |
7.99184 | 0.376679 | standard |
7.99361 | 0.377099 | standard |
1.62987 | 0.957616 | standard |
1.72122 | 1.00018 | standard |
3.15547 | 0.419737 | standard |
3.16477 | 0.419546 | standard |
5.1153 | 0.0694703 | standard |
5.12437 | 0.127457 | standard |
5.13342 | 0.0697583 | standard |
7.77393 | 0.155448 | standard |
7.7756 | 0.159588 | standard |
7.78344 | 0.378753 | standard |
7.7851 | 0.381075 | standard |
7.79287 | 0.26082 | standard |
7.79454 | 0.255361 | standard |
7.82214 | 0.229508 | standard |
7.8238 | 0.237994 | standard |
7.83156 | 0.401803 | standard |
7.83322 | 0.40055 | standard |
7.84098 | 0.18328 | standard |
7.84254 | 0.176612 | standard |
7.96149 | 0.427319 | standard |
7.9631 | 0.42611 | standard |
7.97111 | 0.391094 | standard |
7.97268 | 0.388009 | standard |
7.98222 | 0.429587 | standard |
7.98389 | 0.42788 | standard |
7.9916 | 0.373926 | standard |
7.99331 | 0.377989 | standard |
1.62987 | 0.953157 | standard |
1.72122 | 1.00023 | standard |
3.15601 | 0.41963 | standard |
3.16422 | 0.419548 | standard |
5.11624 | 0.0692339 | standard |
5.12436 | 0.127458 | standard |
5.13234 | 0.0688478 | standard |
7.77522 | 0.16022 | standard |
7.77669 | 0.163732 | standard |
7.78364 | 0.377294 | standard |
7.7851 | 0.379018 | standard |
7.79208 | 0.253624 | standard |
7.79355 | 0.24918 | standard |
7.82323 | 0.226502 | standard |
7.82469 | 0.233322 | standard |
7.83162 | 0.399512 | standard |
7.83302 | 0.403361 | standard |
7.83999 | 0.185262 | standard |
7.84135 | 0.17978 | standard |
7.96209 | 0.424744 | standard |
7.9635 | 0.421891 | standard |
7.97062 | 0.388621 | standard |
7.97208 | 0.385881 | standard |
7.98282 | 0.425923 | standard |
7.98428 | 0.4249 | standard |
7.99115 | 0.381663 | standard |
7.99262 | 0.381753 | standard |
1.62982 | 0.950114 | standard |
1.72117 | 1.0 | standard |
3.15621 | 0.416757 | standard |
3.16403 | 0.417056 | standard |
5.11678 | 0.068665 | standard |
5.12438 | 0.126352 | standard |
5.13196 | 0.0692393 | standard |
7.77572 | 0.161687 | standard |
7.77708 | 0.164898 | standard |
7.78374 | 0.374936 | standard |
7.7851 | 0.376453 | standard |
7.79178 | 0.249752 | standard |
7.79315 | 0.245745 | standard |
7.82372 | 0.227045 | standard |
7.82499 | 0.233033 | standard |
7.83166 | 0.404897 | standard |
7.83292 | 0.40412 | standard |
7.83959 | 0.185556 | standard |
7.84086 | 0.180593 | standard |
7.96239 | 0.424711 | standard |
7.96365 | 0.42707 | standard |
7.97042 | 0.387729 | standard |
7.97179 | 0.385189 | standard |
7.98301 | 0.422998 | standard |
7.98438 | 0.422192 | standard |
7.99095 | 0.381393 | standard |
7.99232 | 0.381427 | standard |
1.62987 | 0.972874 | standard |
1.72117 | 1.0 | standard |
3.15641 | 0.424104 | standard |
3.16383 | 0.424491 | standard |
5.11706 | 0.0703191 | standard |
5.12437 | 0.12877 | standard |
5.13155 | 0.0702617 | standard |
7.77621 | 0.167155 | standard |
7.77748 | 0.170177 | standard |
7.78384 | 0.382021 | standard |
7.7851 | 0.383429 | standard |
7.79138 | 0.250107 | standard |
7.79276 | 0.246276 | standard |
7.82412 | 0.228284 | standard |
7.82539 | 0.233938 | standard |
7.83166 | 0.40933 | standard |
7.83293 | 0.408627 | standard |
7.83919 | 0.188389 | standard |
7.84046 | 0.183642 | standard |
7.96258 | 0.428209 | standard |
7.96385 | 0.430507 | standard |
7.97027 | 0.392862 | standard |
7.97149 | 0.396803 | standard |
7.98321 | 0.426651 | standard |
7.98458 | 0.426034 | standard |
7.9908 | 0.382619 | standard |
7.99212 | 0.388783 | standard |
1.62982 | 0.941968 | standard |
1.72117 | 1.0 | standard |
3.15671 | 0.415638 | standard |
3.16353 | 0.415412 | standard |
5.11775 | 0.0685688 | standard |
5.12433 | 0.125963 | standard |
5.1309 | 0.069045 | standard |
7.777 | 0.166652 | standard |
7.77818 | 0.169281 | standard |
7.78394 | 0.370372 | standard |
7.7851 | 0.371527 | standard |
7.79089 | 0.242481 | standard |
7.79206 | 0.239336 | standard |
7.82481 | 0.221228 | standard |
7.82598 | 0.225946 | standard |
7.83166 | 0.400299 | standard |
7.83283 | 0.399759 | standard |
7.8385 | 0.185528 | standard |
7.83967 | 0.181486 | standard |
7.96298 | 0.419709 | standard |
7.9641 | 0.413499 | standard |
7.96992 | 0.388754 | standard |
7.97109 | 0.386639 | standard |
7.98361 | 0.419301 | standard |
7.98478 | 0.418938 | standard |
7.9905 | 0.374286 | standard |
7.99172 | 0.381589 | standard |
1.62982 | 0.932043 | standard |
1.72117 | 1.0 | standard |
3.1573 | 0.413638 | standard |
3.16304 | 0.413465 | standard |
5.11879 | 0.068508 | standard |
5.12434 | 0.125279 | standard |
5.1299 | 0.0683145 | standard |
7.77829 | 0.17134 | standard |
7.77927 | 0.173454 | standard |
7.78414 | 0.362029 | standard |
7.7851 | 0.36304 | standard |
7.79 | 0.235225 | standard |
7.79097 | 0.232798 | standard |
7.8259 | 0.217713 | standard |
7.82688 | 0.221247 | standard |
7.83172 | 0.393017 | standard |
7.83263 | 0.403027 | standard |
7.83751 | 0.187167 | standard |
7.83848 | 0.184059 | standard |
7.96357 | 0.413252 | standard |
7.96455 | 0.414859 | standard |
7.96952 | 0.389275 | standard |
7.9705 | 0.387581 | standard |
7.9842 | 0.412557 | standard |
7.98523 | 0.401163 | standard |
7.99005 | 0.385555 | standard |
7.99103 | 0.385277 | standard |