Cis-1-2-dihydronaphthalene-1-2-diol
Simulation outputs:
Parameter | Value | |
Field strength | 499.84(MHz) | |
RMSD of the fit | 0.01512 | |
Temperature | 298 K | |
pH | 7.4 | |
InChI | InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 | |
Note 1 | 13?14 | |
Note 2 | 15?16 | |
Note 3 | Strong coupling in aromatics (13,14) | |
Note 4 | Used modified parameters for AB |
Sample description:
Compound | Type | Concentration |
---|---|---|
cis-1,2-dihydronaphthalene-1,2-diol | Solute | 100mM |
D2O | Solvent | 100% |
sodium phosphate | Buffer | 50mM |
sodium azide | Cytocide | 500uM |
DSS | Reference | 500uM |
Spin System Matrix
13 | 14 | 15 | 20 | 19 | 18 | 17 | 16 | |
---|---|---|---|---|---|---|---|---|
13 | 7.339 | 7.346 | 1.063 | 0 | 0 | 0 | 0 | 8.182 |
14 | 0 | 7.361 | 7.699 | 0 | 0 | 0 | 0 | 0.547 |
15 | 0 | 0 | 7.232 | 0 | 0 | 0 | 0 | 0 |
20 | 0 | 0 | 0 | 4.717 | 4.692 | 0 | 0 | 0 |
19 | 0 | 0 | 0 | 0 | 4.462 | 3.436 | 0.997 | 0 |
18 | 0 | 0 | 0 | 0 | 0 | 6.025 | 9.742 | 0 |
17 | 0 | 0 | 0 | 0 | 0 | 0 | 6.616 | 0 |
16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.461 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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PPM | Amplitude | Peak Type |
---|---|---|
4.45451 | 0.379058 | standard |
4.46217 | 0.647346 | standard |
4.46966 | 0.404337 | standard |
4.71294 | 0.950184 | standard |
4.72224 | 0.890827 | standard |
6.0119 | 0.463664 | standard |
6.0187 | 0.470086 | standard |
6.03144 | 0.498623 | standard |
6.03823 | 0.492594 | standard |
6.60631 | 0.685604 | standard |
6.60686 | 0.686062 | standard |
6.62597 | 0.661066 | standard |
7.21088 | 0.0249484 | standard |
7.22337 | 0.486707 | standard |
7.22636 | 0.445635 | standard |
7.23771 | 0.52886 | standard |
7.24053 | 0.620272 | standard |
7.25326 | 0.0359025 | standard |
7.32279 | 0.169555 | standard |
7.33484 | 0.474228 | standard |
7.33752 | 0.485256 | standard |
7.34861 | 1.0 | standard |
7.35104 | 0.905958 | standard |
7.36284 | 0.588857 | standard |
7.37733 | 0.185228 | standard |
7.42862 | 0.0138308 | standard |
7.43893 | 0.0381127 | standard |
7.45279 | 0.68415 | standard |
7.46953 | 0.53281 | standard |
7.48329 | 0.0243802 | standard |
-0.984085 | 8.125e-06 | standard |
4.35908 | 0.0906301 | standard |
4.4551 | 0.211482 | standard |
4.54109 | 0.215473 | standard |
4.67204 | 0.463551 | standard |
4.78852 | 0.200884 | standard |
5.84079 | 0.115959 | standard |
5.92028 | 0.103286 | standard |
6.08457 | 0.241109 | standard |
6.16327 | 0.229776 | standard |
6.52343 | 0.325172 | standard |
6.75761 | 0.152879 | standard |
7.01728 | 0.0212971 | standard |
7.34815 | 1.0 | standard |
7.68827 | 0.0172681 | standard |
-0.987656 | 6.125e-06 | standard |
4.39476 | 0.169715 | standard |
4.45835 | 0.356822 | standard |
4.51805 | 0.301156 | standard |
4.68442 | 0.683416 | standard |
4.76232 | 0.388559 | standard |
5.90619 | 0.214256 | standard |
5.96111 | 0.203517 | standard |
6.06852 | 0.357319 | standard |
6.1233 | 0.344731 | standard |
6.54816 | 0.49063 | standard |
6.70593 | 0.291556 | standard |
7.11498 | 0.0584861 | standard |
7.15673 | 0.0750461 | standard |
7.2098 | 0.275339 | standard |
7.28373 | 0.684299 | standard |
7.34919 | 1.0 | standard |
7.41456 | 0.80224 | standard |
7.48001 | 0.252645 | standard |
7.55378 | 0.0678882 | standard |
7.58809 | 0.0457731 | standard |
-0.951552 | 4.125e-06 | standard |
4.41219 | 0.225416 | standard |
4.45996 | 0.448849 | standard |
4.50553 | 0.34515 | standard |
4.69158 | 0.797105 | standard |
4.75003 | 0.521232 | standard |
5.93752 | 0.281508 | standard |
5.97937 | 0.274499 | standard |
6.05928 | 0.417249 | standard |
6.10106 | 0.405011 | standard |
6.56263 | 0.578282 | standard |
6.68177 | 0.38908 | standard |
7.15937 | 0.125885 | standard |
7.18538 | 0.123463 | standard |
7.22145 | 0.305635 | standard |
7.23024 | 0.307969 | standard |
7.27355 | 0.755965 | standard |
7.30562 | 0.639975 | standard |
7.34903 | 1.0 | standard |
7.39821 | 0.682929 | standard |
7.42099 | 0.822954 | standard |
7.46021 | 0.31865 | standard |
7.51931 | 0.104026 | standard |
7.53476 | 0.107528 | standard |
-0.890354 | 3.125e-06 | standard |
4.41797 | 0.247363 | standard |
4.46039 | 0.481296 | standard |
4.50108 | 0.35963 | standard |
4.69415 | 0.836047 | standard |
4.74611 | 0.573188 | standard |
5.94776 | 0.307362 | standard |
5.98508 | 0.302208 | standard |
6.05599 | 0.436566 | standard |
6.09324 | 0.42677 | standard |
6.56794 | 0.607216 | standard |
6.67413 | 0.428892 | standard |
7.16847 | 0.158552 | standard |
7.19288 | 0.146969 | standard |
7.22174 | 0.309365 | standard |
7.26748 | 0.695075 | standard |
7.28866 | 0.555961 | standard |
7.30889 | 0.614004 | standard |
7.34946 | 1.0 | standard |
7.3917 | 0.758926 | standard |
7.4267 | 0.782066 | standard |
7.4508 | 0.347771 | standard |
7.5094 | 0.124423 | standard |
7.52776 | 0.13686 | standard |
-0.95294 | 3.125e-06 | standard |
4.42264 | 0.262151 | standard |
4.46071 | 0.501798 | standard |
4.49757 | 0.365731 | standard |
4.69621 | 0.853174 | standard |
4.743 | 0.60736 | standard |
5.95593 | 0.323007 | standard |
5.98961 | 0.321645 | standard |
6.0533 | 0.444266 | standard |
6.08696 | 0.437676 | standard |
6.57226 | 0.621315 | standard |
6.66766 | 0.451424 | standard |
7.17605 | 0.184364 | standard |
7.19829 | 0.165136 | standard |
7.22314 | 0.318143 | standard |
7.23921 | 0.301458 | standard |
7.26443 | 0.684936 | standard |
7.29623 | 0.571145 | standard |
7.31462 | 0.613055 | standard |
7.34952 | 1.0 | standard |
7.38999 | 0.747303 | standard |
7.42908 | 0.749805 | standard |
7.46704 | 0.25747 | standard |
7.50229 | 0.141902 | standard |
7.51977 | 0.164169 | standard |
-0.862978 | 1.125e-06 | standard |
4.4428 | 0.297459 | standard |
4.46186 | 0.528051 | standard |
4.48056 | 0.347756 | standard |
4.70633 | 0.817976 | standard |
4.72976 | 0.692382 | standard |
5.99141 | 0.362026 | standard |
6.00845 | 0.367183 | standard |
6.0401 | 0.427289 | standard |
6.05713 | 0.422982 | standard |
6.59308 | 0.600133 | standard |
6.64127 | 0.515944 | standard |
7.20764 | 0.29129 | standard |
7.21715 | 0.232188 | standard |
7.22794 | 0.266152 | standard |
7.2323 | 0.283645 | standard |
7.24182 | 0.329822 | standard |
7.25128 | 0.555118 | standard |
7.26976 | 0.104467 | standard |
7.29608 | 0.11384 | standard |
7.32246 | 0.414819 | standard |
7.33289 | 0.663971 | standard |
7.3498 | 1.0 | standard |
7.36799 | 0.732715 | standard |
7.40362 | 0.141371 | standard |
7.4218 | 0.120507 | standard |
7.44211 | 0.572946 | standard |
7.45882 | 0.258031 | standard |
7.46859 | 0.217409 | standard |
7.47886 | 0.229008 | standard |
7.48597 | 0.293025 | standard |
7.50537 | 0.0420374 | standard |
4.44942 | 0.307369 | standard |
4.46202 | 0.535376 | standard |
4.47448 | 0.342132 | standard |
4.70997 | 0.809727 | standard |
4.72551 | 0.723722 | standard |
6.0029 | 0.377592 | standard |
6.01422 | 0.382811 | standard |
6.03532 | 0.423584 | standard |
6.04674 | 0.418913 | standard |
6.60062 | 0.591947 | standard |
6.63273 | 0.540593 | standard |
7.20322 | 0.0388893 | standard |
7.21662 | 0.348059 | standard |
7.22219 | 0.277941 | standard |
7.22661 | 0.256241 | standard |
7.23628 | 0.296687 | standard |
7.24021 | 0.359009 | standard |
7.24557 | 0.526301 | standard |
7.25973 | 0.0687561 | standard |
7.27539 | 0.0242975 | standard |
7.31109 | 0.115841 | standard |
7.32979 | 0.391784 | standard |
7.33574 | 0.44659 | standard |
7.34096 | 0.515181 | standard |
7.34989 | 1.00001 | standard |
7.36028 | 0.540767 | standard |
7.36454 | 0.520657 | standard |
7.36821 | 0.470251 | standard |
7.38874 | 0.12196 | standard |
7.41924 | 0.0312982 | standard |
7.43218 | 0.0749759 | standard |
7.44777 | 0.553337 | standard |
7.4681 | 0.24025 | standard |
7.4765 | 0.353862 | standard |
7.49175 | 0.0373272 | standard |
4.45263 | 0.337684 | standard |
4.46215 | 0.578075 | standard |
4.47157 | 0.364375 | standard |
4.71175 | 0.857914 | standard |
4.72353 | 0.789894 | standard |
6.00854 | 0.411373 | standard |
6.01711 | 0.417234 | standard |
6.03293 | 0.450394 | standard |
6.0414 | 0.445044 | standard |
6.60425 | 0.634213 | standard |
6.62847 | 0.586905 | standard |
7.20847 | 0.0320602 | standard |
7.22089 | 0.409812 | standard |
7.22475 | 0.348907 | standard |
7.23877 | 0.423486 | standard |
7.24254 | 0.553279 | standard |
7.25527 | 0.049927 | standard |
7.26904 | 0.0153443 | standard |
7.31847 | 0.137481 | standard |
7.3331 | 0.410793 | standard |
7.33688 | 0.436852 | standard |
7.34581 | 0.570813 | standard |
7.34992 | 1.00005 | standard |
7.3555 | 0.531094 | standard |
7.36369 | 0.521095 | standard |
7.38151 | 0.14676 | standard |
7.42517 | 0.0192422 | standard |
7.43678 | 0.053367 | standard |
7.45078 | 0.594169 | standard |
7.47211 | 0.431178 | standard |
7.48598 | 0.03107 | standard |
4.45451 | 0.378344 | standard |
4.46217 | 0.646151 | standard |
4.46966 | 0.403569 | standard |
4.71294 | 0.948547 | standard |
4.72224 | 0.889306 | standard |
6.0119 | 0.462862 | standard |
6.0187 | 0.46927 | standard |
6.03144 | 0.497749 | standard |
6.03823 | 0.491734 | standard |
6.6063 | 0.684322 | standard |
6.60686 | 0.684783 | standard |
6.62597 | 0.659845 | standard |
7.21088 | 0.0248893 | standard |
7.22337 | 0.485849 | standard |
7.22636 | 0.444813 | standard |
7.23771 | 0.527859 | standard |
7.24053 | 0.619141 | standard |
7.25326 | 0.0358146 | standard |
7.32279 | 0.169274 | standard |
7.33484 | 0.47341 | standard |
7.33752 | 0.484434 | standard |
7.34861 | 1.0 | standard |
7.35108 | 0.913275 | standard |
7.36284 | 0.587558 | standard |
7.37733 | 0.1849 | standard |
7.42862 | 0.0137968 | standard |
7.43893 | 0.0380187 | standard |
7.45279 | 0.682891 | standard |
7.46953 | 0.531861 | standard |
7.4833 | 0.0243222 | standard |
4.4559 | 0.398119 | standard |
4.46215 | 0.672431 | standard |
4.46855 | 0.427654 | standard |
4.71363 | 0.991945 | standard |
4.72145 | 0.939109 | standard |
6.01418 | 0.488457 | standard |
6.01989 | 0.495339 | standard |
6.03044 | 0.521621 | standard |
6.03605 | 0.515188 | standard |
6.60825 | 0.726783 | standard |
6.62433 | 0.710318 | standard |
7.2121 | 0.0179601 | standard |
7.22501 | 0.539584 | standard |
7.22723 | 0.521871 | standard |
7.23705 | 0.60134 | standard |
7.23924 | 0.655795 | standard |
7.2523 | 0.0244541 | standard |
7.324 | 0.16939 | standard |
7.32565 | 0.193447 | standard |
7.33595 | 0.521532 | standard |
7.33797 | 0.516889 | standard |
7.35121 | 1.00007 | standard |
7.36245 | 0.65054 | standard |
7.37451 | 0.216802 | standard |
7.44 | 0.0256645 | standard |
7.45415 | 0.745008 | standard |
7.46789 | 0.600523 | standard |
7.48185 | 0.017745 | standard |
4.4567 | 0.407847 | standard |
4.46221 | 0.685394 | standard |
4.46752 | 0.418286 | standard |
4.71423 | 1.00003 | standard |
4.72086 | 0.953741 | standard |
6.01576 | 0.496388 | standard |
6.02059 | 0.503223 | standard |
6.02964 | 0.524417 | standard |
6.03457 | 0.517783 | standard |
6.6093 | 0.746506 | standard |
6.62313 | 0.713957 | standard |
7.22611 | 0.565593 | standard |
7.22783 | 0.558899 | standard |
7.23666 | 0.644998 | standard |
7.23821 | 0.671129 | standard |
7.25183 | 0.0164666 | standard |
7.32641 | 0.188992 | standard |
7.32772 | 0.208855 | standard |
7.33674 | 0.543243 | standard |
7.33821 | 0.540402 | standard |
7.34737 | 0.589959 | standard |
7.35106 | 0.723751 | standard |
7.36214 | 0.682595 | standard |
7.37255 | 0.239293 | standard |
7.44048 | 0.0172443 | standard |
7.4551 | 0.780575 | standard |
7.46662 | 0.657476 | standard |
4.45712 | 0.411235 | standard |
4.4622 | 0.68442 | standard |
4.46726 | 0.428915 | standard |
4.71442 | 1.00003 | standard |
4.72066 | 0.956533 | standard |
6.01636 | 0.496568 | standard |
6.02099 | 0.503722 | standard |
6.02935 | 0.525696 | standard |
6.03387 | 0.518961 | standard |
6.60974 | 0.74865 | standard |
6.62269 | 0.718003 | standard |
7.22662 | 0.581812 | standard |
7.22808 | 0.580341 | standard |
7.2364 | 0.655602 | standard |
7.23788 | 0.668664 | standard |
7.32722 | 0.194315 | standard |
7.32853 | 0.213413 | standard |
7.33707 | 0.561487 | standard |
7.33825 | 0.553291 | standard |
7.34706 | 0.562191 | standard |
7.34895 | 0.560145 | standard |
7.35193 | 0.619116 | standard |
7.35275 | 0.627308 | standard |
7.36205 | 0.700632 | standard |
7.37167 | 0.25064 | standard |
7.44067 | 0.0143065 | standard |
7.45551 | 0.79186 | standard |
7.4662 | 0.676991 | standard |
4.45748 | 0.402887 | standard |
4.4622 | 0.684338 | standard |
4.46696 | 0.431217 | standard |
4.71462 | 1.00003 | standard |
4.72046 | 0.959059 | standard |
6.01695 | 0.500248 | standard |
6.02119 | 0.507054 | standard |
6.02915 | 0.524465 | standard |
6.03338 | 0.517899 | standard |
6.61026 | 0.724317 | standard |
6.62225 | 0.726618 | standard |
7.22702 | 0.59434 | standard |
7.2283 | 0.600531 | standard |
7.2362 | 0.658723 | standard |
7.23753 | 0.672371 | standard |
7.32818 | 0.205683 | standard |
7.3292 | 0.221879 | standard |
7.33733 | 0.564858 | standard |
7.33831 | 0.560089 | standard |
7.34666 | 0.539984 | standard |
7.34827 | 0.514502 | standard |
7.353 | 0.629618 | standard |
7.36193 | 0.712438 | standard |
7.37097 | 0.25985 | standard |
7.44077 | 0.0120079 | standard |
7.45581 | 0.808922 | standard |
7.46581 | 0.698181 | standard |
4.45797 | 0.416959 | standard |
4.46219 | 0.6884 | standard |
4.4664 | 0.428158 | standard |
4.71492 | 1.00003 | standard |
4.72016 | 0.972011 | standard |
6.01784 | 0.511655 | standard |
6.02168 | 0.518723 | standard |
6.02865 | 0.518723 | standard |
6.03249 | 0.511654 | standard |
6.61056 | 0.703598 | standard |
6.61099 | 0.704216 | standard |
6.6216 | 0.734307 | standard |
7.2276 | 0.605069 | standard |
7.22871 | 0.608944 | standard |
7.23589 | 0.685967 | standard |
7.23692 | 0.689992 | standard |
7.33026 | 0.238958 | standard |
7.33779 | 0.583479 | standard |
7.33846 | 0.582502 | standard |
7.34606 | 0.515426 | standard |
7.34734 | 0.485588 | standard |
7.35362 | 0.606057 | standard |
7.36176 | 0.751141 | standard |
7.36985 | 0.281826 | standard |
7.45635 | 0.85442 | standard |
7.46521 | 0.746945 | standard |
4.45815 | 0.432686 | standard |
4.46219 | 0.704032 | standard |
4.46622 | 0.432687 | standard |
4.71512 | 1.00004 | standard |
4.71997 | 1.00004 | standard |
6.01824 | 0.518002 | standard |
6.02188 | 0.525043 | standard |
6.02855 | 0.526499 | standard |
6.03209 | 0.519612 | standard |
6.61107 | 0.757749 | standard |
6.6212 | 0.72451 | standard |
6.62143 | 0.724159 | standard |
7.22791 | 0.62703 | standard |
7.22885 | 0.633323 | standard |
7.23574 | 0.684827 | standard |
7.23674 | 0.692526 | standard |
7.33 | 0.229164 | standard |
7.33079 | 0.241722 | standard |
7.33842 | 0.608296 | standard |
7.34588 | 0.520833 | standard |
7.3469 | 0.494477 | standard |
7.35391 | 0.613186 | standard |
7.36164 | 0.770933 | standard |
7.36935 | 0.28679 | standard |
7.45661 | 0.884981 | standard |
7.46496 | 0.774586 | standard |
4.45839 | 0.424962 | standard |
4.46219 | 0.711897 | standard |
4.46598 | 0.424963 | standard |
4.71522 | 1.00004 | standard |
4.71987 | 1.00004 | standard |
6.01863 | 0.520261 | standard |
6.02198 | 0.527051 | standard |
6.02835 | 0.525493 | standard |
6.0318 | 0.518543 | standard |
6.61128 | 0.740394 | standard |
6.62105 | 0.740393 | standard |
7.2281 | 0.626502 | standard |
7.229 | 0.627984 | standard |
7.23564 | 0.695367 | standard |
7.23654 | 0.699991 | standard |
7.33128 | 0.24826 | standard |
7.33842 | 0.616857 | standard |
7.34556 | 0.50082 | standard |
7.34665 | 0.473752 | standard |
7.35423 | 0.589221 | standard |
7.3616 | 0.779393 | standard |
7.36893 | 0.29857 | standard |
7.4568 | 0.887401 | standard |
7.46476 | 0.764773 | standard |
4.4587 | 0.42568 | standard |
4.46219 | 0.710345 | standard |
4.46568 | 0.425681 | standard |
4.71541 | 1.00004 | standard |
4.71967 | 1.00004 | standard |
6.01923 | 0.520308 | standard |
6.02228 | 0.527151 | standard |
6.02805 | 0.525458 | standard |
6.0312 | 0.518438 | standard |
6.61172 | 0.744287 | standard |
6.62062 | 0.744286 | standard |
7.22864 | 0.662177 | standard |
7.2292 | 0.665576 | standard |
7.23537 | 0.709067 | standard |
7.23614 | 0.705884 | standard |
7.33136 | 0.244307 | standard |
7.33199 | 0.254452 | standard |
7.33848 | 0.649801 | standard |
7.34507 | 0.492717 | standard |
7.34594 | 0.473585 | standard |
7.35474 | 0.57257 | standard |
7.36145 | 0.809459 | standard |
7.36811 | 0.312861 | standard |
7.45709 | 0.855734 | standard |
7.46435 | 0.779147 | standard |
4.45937 | 0.423092 | standard |
4.46219 | 0.693843 | standard |
4.46512 | 0.418453 | standard |
4.71571 | 1.00004 | standard |
4.71927 | 1.00004 | standard |
6.02012 | 0.518276 | standard |
6.02278 | 0.525319 | standard |
6.02765 | 0.527351 | standard |
6.03021 | 0.52052 | standard |
6.6124 | 0.772243 | standard |
6.61982 | 0.726529 | standard |
7.2292 | 0.662435 | standard |
7.22969 | 0.666486 | standard |
7.23503 | 0.726739 | standard |
7.23552 | 0.723425 | standard |
7.33318 | 0.269193 | standard |
7.3388 | 0.661523 | standard |
7.34441 | 0.484579 | standard |
7.34489 | 0.474029 | standard |
7.35552 | 0.592458 | standard |
7.36127 | 0.827822 | standard |
7.36698 | 0.329584 | standard |
7.45759 | 0.885783 | standard |
7.46379 | 0.802241 | standard |