Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Harmalol

Simulation outputs:

InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01516
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3
Note 1 Very large unknown peak at 3.4807. might be water. Neighboring quartet also unknown possibly contaminents
Note 2 LT

Sample description:

Compound Type Concentration
Harmalol Solute 100mM
DMSO Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

16 17 18 20 19 25 21 22 23 24
16 2.662 0 0 0 0 0 0 0 0 0
17 0 2.662 0 0 0 0 0 0 0 0
18 0 0 2.662 0 0 0 0 0 0 0
20 0 0 0 7.586 8.954 0 0 0 0 0
19 0 0 0 0 6.765 2.347 0 0 0 0
25 0 0 0 0 0 6.857 0 0 0 0
21 0 0 0 0 0 0 3.133 -11.233 11.157 6.448
22 0 0 0 0 0 0 0 3.132 7.362 9.879
23 0 0 0 0 0 0 0 0 3.817 0
24 0 0 0 0 0 0 0 0 0 3.817

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
2.66176 1.0 standard
3.11777 0.16515 standard
3.13218 0.251071 standard
3.14682 0.176325 standard
3.80234 0.138106 standard
3.81682 0.303218 standard
3.831 0.125467 standard
6.75608 0.0953149 standard
6.75986 0.101592 standard
6.77105 0.0965257 standard
6.77472 0.101711 standard
6.85535 0.199206 standard
6.85901 0.187801 standard
7.57902 0.168781 standard
7.59389 0.168781 standard
2.66176 1.0 standard
2.85061 0.065208 standard
2.92391 0.070505 standard
3.02101 0.075584 standard
3.12428 0.20871 standard
3.31587 0.214962 standard
3.6311 0.206825 standard
3.65615 0.191561 standard
3.82566 0.215599 standard
3.92633 0.0705453 standard
4.02109 0.061426 standard
4.1006 0.0471081 standard
6.60932 0.0630491 standard
6.66318 0.0958204 standard
6.85944 0.449522 standard
7.4898 0.152083 standard
7.71188 0.0908221 standard
2.66176 1.0 standard
2.9594 0.070658 standard
2.98946 0.077241 standard
3.08652 0.105765 standard
3.1286 0.207819 standard
3.2636 0.188765 standard
3.68204 0.17528 standard
3.69855 0.168331 standard
3.82251 0.223189 standard
3.95604 0.072392 standard
3.99336 0.0639591 standard
6.66452 0.07092 standard
6.70099 0.100419 standard
6.84404 0.434034 standard
7.52227 0.173243 standard
7.66384 0.123454 standard
2.66176 1.0 standard
3.00943 0.0862011 standard
3.02292 0.0894571 standard
3.12982 0.21477 standard
3.23181 0.184351 standard
3.71277 0.163583 standard
3.72282 0.160345 standard
3.82092 0.236734 standard
3.92227 0.0817428 standard
3.94399 0.0765287 standard
6.69097 0.0756033 standard
6.71859 0.101682 standard
6.84485 0.299942 standard
6.87048 0.153997 standard
7.53595 0.183918 standard
7.6445 0.141513 standard
2.66176 1.0 standard
3.02642 0.0941841 standard
3.03405 0.0962966 standard
3.1302 0.218535 standard
3.22148 0.1842 standard
3.72362 0.160274 standard
3.73173 0.157985 standard
3.82043 0.244047 standard
3.91084 0.0859203 standard
3.9282 0.0814773 standard
6.69971 0.0774772 standard
6.72426 0.102038 standard
6.82291 0.190364 standard
6.84655 0.267675 standard
6.87013 0.155695 standard
7.54083 0.184816 standard
7.63798 0.146209 standard
2.66176 1.0 standard
3.04263 0.103162 standard
3.13042 0.221837 standard
3.21322 0.18433 standard
3.73257 0.158198 standard
3.73887 0.156576 standard
3.82001 0.250289 standard
3.90167 0.0895691 standard
3.91577 0.085772 standard
6.70651 0.0789327 standard
6.72865 0.102169 standard
6.79554 0.088123 standard
6.81719 0.165257 standard
6.8475 0.251281 standard
6.86906 0.158921 standard
7.54491 0.184345 standard
7.63276 0.149874 standard
2.66176 1.0 standard
3.08755 0.140981 standard
3.13143 0.241612 standard
3.1745 0.18337 standard
3.7745 0.149557 standard
3.81792 0.286294 standard
3.85957 0.109435 standard
3.86328 0.10817 standard
6.73672 0.0869341 standard
6.74782 0.101884 standard
6.78137 0.0941623 standard
6.79246 0.117251 standard
6.85191 0.213533 standard
6.86298 0.175949 standard
7.56474 0.177748 standard
7.60926 0.160381 standard
2.66176 1.0 standard
3.1028 0.153089 standard
3.13182 0.248435 standard
3.16081 0.182053 standard
3.78832 0.145623 standard
3.81727 0.296512 standard
3.84536 0.117022 standard
3.84692 0.116301 standard
6.74649 0.0901608 standard
6.75393 0.101234 standard
6.77623 0.0962664 standard
6.78368 0.109438 standard
6.85359 0.2057 standard
6.86102 0.181583 standard
7.57178 0.17497 standard
7.60158 0.163152 standard
2.66176 1.0 standard
3.11033 0.158863 standard
3.13201 0.250417 standard
3.15386 0.179602 standard
3.79528 0.145561 standard
3.81703 0.299628 standard
3.83819 0.121624 standard
6.75128 0.092446 standard
6.75695 0.101453 standard
6.77369 0.096392 standard
6.77925 0.105392 standard
6.85449 0.202419 standard
6.86004 0.184511 standard
7.57535 0.17187 standard
7.59776 0.165992 standard
2.66176 1.0 standard
3.1148 0.162197 standard
3.13207 0.250792 standard
3.14965 0.178237 standard
3.7995 0.142073 standard
3.81688 0.303084 standard
3.83384 0.123688 standard
6.75422 0.0942884 standard
6.75865 0.101787 standard
6.77207 0.0968714 standard
6.77649 0.103537 standard
6.85496 0.19971 standard
6.85949 0.185438 standard
7.57753 0.170697 standard
7.59548 0.167125 standard
2.66176 1.0 standard
3.11777 0.165152 standard
3.13218 0.251091 standard
3.14682 0.176329 standard
3.80234 0.138122 standard
3.81682 0.303229 standard
3.831 0.125482 standard
6.75608 0.09532 standard
6.75986 0.101598 standard
6.77105 0.0965317 standard
6.77472 0.101717 standard
6.85535 0.199217 standard
6.85901 0.187811 standard
7.57902 0.168782 standard
7.59389 0.168782 standard
2.66176 1.0 standard
3.1199 0.166608 standard
3.13219 0.253763 standard
3.14479 0.176126 standard
3.80436 0.139302 standard
3.81678 0.304288 standard
3.82892 0.127081 standard
6.75745 0.095844 standard
6.76066 0.101554 standard
6.77024 0.0966149 standard
6.77345 0.100911 standard
6.85563 0.198518 standard
6.85878 0.18835 standard
7.58006 0.168702 standard
7.5928 0.168905 standard
2.66176 1.0 standard
3.12075 0.168196 standard
3.13216 0.251074 standard
3.144 0.174797 standard
3.80518 0.138539 standard
3.81676 0.302978 standard
3.82806 0.127418 standard
6.75805 0.0966418 standard
6.76096 0.10181 standard
6.76994 0.0973326 standard
6.77285 0.101232 standard
6.85573 0.198424 standard
6.85864 0.189338 standard
7.58051 0.168878 standard
7.59241 0.168878 standard
2.66176 1.0 standard
3.12149 0.167861 standard
3.13224 0.2535 standard
3.14325 0.175437 standard
3.80587 0.142115 standard
3.81676 0.303933 standard
3.82734 0.127697 standard
6.75843 0.0961085 standard
6.76126 0.101131 standard
6.76963 0.0969726 standard
6.77246 0.100367 standard
6.85583 0.198413 standard
6.85854 0.190084 standard
7.58081 0.169103 standard
7.59201 0.169103 standard
2.66176 1.0 standard
3.12273 0.170783 standard
3.13223 0.249655 standard
3.14206 0.173071 standard
3.8071 0.135083 standard
3.81674 0.302092 standard
3.82606 0.125982 standard
3.82669 0.125526 standard
6.75921 0.0964846 standard
6.76177 0.10018 standard
6.76923 0.0978966 standard
6.77167 0.100568 standard
6.85591 0.19531 standard
6.85846 0.188921 standard
7.5815 0.169132 standard
7.59142 0.169132 standard
2.66176 1.0 standard
3.12322 0.170658 standard
3.13221 0.24983 standard
3.14157 0.172817 standard
3.80757 0.141856 standard
3.81673 0.304925 standard
3.82571 0.129002 standard
6.75961 0.0970073 standard
6.76197 0.100534 standard
6.76902 0.0978102 standard
6.77138 0.0997922 standard
6.85601 0.195734 standard
6.85836 0.190213 standard
7.5817 0.168979 standard
7.59112 0.168979 standard
2.66176 1.0 standard
3.12372 0.171802 standard
3.13229 0.252232 standard
3.14107 0.171568 standard
3.80807 0.139259 standard
3.8167 0.305201 standard
3.82521 0.128649 standard
6.75991 0.097953 standard
6.76206 0.10102 standard
6.76882 0.0978495 standard
6.77109 0.0991864 standard
6.85611 0.196655 standard
6.85826 0.192229 standard
7.582 0.16896 standard
7.59092 0.16896 standard
2.66176 1.0 standard
3.12451 0.171653 standard
3.13227 0.249024 standard
3.14033 0.17192 standard
3.80881 0.139707 standard
3.81672 0.302124 standard
3.82446 0.128137 standard
6.76039 0.0969285 standard
6.76247 0.0997054 standard
6.76852 0.0979463 standard
6.7706 0.0987272 standard
6.85621 0.195924 standard
6.85817 0.19242 standard
7.58239 0.168913 standard
7.59052 0.168913 standard
2.66176 1.0 standard
3.1257 0.171276 standard
3.13223 0.256576 standard
3.13914 0.171714 standard
3.80999 0.143795 standard
3.8167 0.303854 standard
3.82327 0.130142 standard
6.76118 0.0984089 standard
6.76287 0.0995118 standard
6.76812 0.0988155 standard
6.76981 0.09913 standard
6.85629 0.19417 standard
6.85799 0.19275 standard
7.58299 0.168817 standard
7.58983 0.168817 standard
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