Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Precocene-1

Simulation outputs:

InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02070
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
Note 1 26?27

Sample description:

Compound Type Concentration
Precocene 1 Solute 100mM
CDCl3 Solvent 100%
TMS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 26 27 28 25 24 21 22 23 18 19 20
15 1.421 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0
16 0 1.421 -12.5 0 0 0 0 0 0 0 0 0 0 0
17 0 0 1.421 0 0 0 0 0 0 0 0 0 0 0
26 0 0 0 5.47 10.006 0 0 0 0 0 0 0 0 0
27 0 0 0 0 6.273 0 0 0 0 0 0 0 0 0
28 0 0 0 0 0 6.373 2.439 0 0 0 0 0 0 0
25 0 0 0 0 0 0 6.404 8.182 0 0 0 0 0 0
24 0 0 0 0 0 0 0 6.881 0 0 0 0 0 0
21 0 0 0 0 0 0 0 0 3.766 -11.5 -11.5 0 0 0
22 0 0 0 0 0 0 0 0 0 3.766 -11.5 0 0 0
23 0 0 0 0 0 0 0 0 0 0 3.766 0 0 0
18 0 0 0 0 0 0 0 0 0 0 0 1.421 -12.5 -12.5
19 0 0 0 0 0 0 0 0 0 0 0 0 1.421 -12.5
20 0 0 0 0 0 0 0 0 0 0 0 0 0 1.421

Spectra

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

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PPM Amplitude Peak Type
1.42143 1.0 standard
3.7658 0.499357 standard
5.45951 0.156738 standard
5.47954 0.164669 standard
6.26311 0.164714 standard
6.28315 0.156804 standard
6.3708 0.14111 standard
6.37563 0.193345 standard
6.39335 0.0985809 standard
6.39819 0.0662424 standard
6.40962 0.0974756 standard
6.41446 0.0774225 standard
6.87256 0.165527 standard
6.88883 0.154779 standard
1.42143 1.0 standard
3.7658 0.498695 standard
5.32551 0.113023 standard
5.57565 0.207739 standard
6.16692 0.21058 standard
6.2425 0.032949 standard
6.30132 0.102461 standard
6.35095 0.15279 standard
6.40068 0.203197 standard
6.41274 0.210987 standard
6.463 0.174986 standard
6.52139 0.079291 standard
6.79476 0.159908 standard
6.89706 0.0317762 standard
7.00812 0.066949 standard
1.42143 1.0 standard
3.7658 0.499286 standard
5.37768 0.128282 standard
5.54441 0.193214 standard
6.19815 0.194696 standard
6.29974 0.0309571 standard
6.34081 0.160547 standard
6.36249 0.274055 standard
6.38925 0.164028 standard
6.44678 0.148336 standard
6.48647 0.0742731 standard
6.82007 0.134282 standard
6.87229 0.0302282 standard
6.90787 0.0259135 standard
6.96009 0.075122 standard
1.42143 1.0 standard
3.7658 0.498512 standard
5.40228 0.136122 standard
5.52735 0.184964 standard
6.21531 0.185933 standard
6.34099 0.177158 standard
6.35602 0.237814 standard
6.36296 0.210648 standard
6.3856 0.145055 standard
6.43739 0.136358 standard
6.4674 0.072354 standard
6.83397 0.120341 standard
6.86485 0.0361246 standard
6.90707 0.0298919 standard
6.93796 0.0780024 standard
1.42143 1.0 standard
3.7658 0.498505 standard
5.41021 0.13873 standard
5.5214 0.182298 standard
6.22126 0.18311 standard
6.33262 0.161413 standard
6.36156 0.24413 standard
6.38432 0.14265 standard
6.43402 0.132254 standard
6.46078 0.0719635 standard
6.83875 0.115533 standard
6.86303 0.0402034 standard
6.90662 0.0330311 standard
6.9309 0.0784896 standard
1.42143 1.0 standard
3.7658 0.499013 standard
5.41646 0.140888 standard
5.51654 0.180212 standard
6.22612 0.180906 standard
6.32614 0.148776 standard
6.36615 0.272791 standard
6.38323 0.142337 standard
6.43124 0.128909 standard
6.45534 0.071805 standard
6.83563 0.0848871 standard
6.84272 0.111015 standard
6.86181 0.045158 standard
6.90627 0.036995 standard
6.92539 0.0788863 standard
1.42143 1.0 standard
3.7658 0.498963 standard
5.44383 0.150795 standard
5.49382 0.170572 standard
6.24873 0.1708 standard
6.29882 0.151397 standard
6.36664 0.0896425 standard
6.37862 0.31036 standard
6.39097 0.0299031 standard
6.41805 0.111463 standard
6.4302 0.0730629 standard
6.84839 0.0166156 standard
6.86194 0.138054 standard
6.90093 0.116782 standard
6.91446 0.0133381 standard
1.42143 1.0 standard
3.7658 0.499215 standard
5.45256 0.154255 standard
5.48599 0.167316 standard
6.25667 0.167433 standard
6.28999 0.154471 standard
6.36879 0.118572 standard
6.37675 0.212413 standard
6.38669 0.120139 standard
6.39479 0.0496807 standard
6.41339 0.104289 standard
6.42149 0.0749435 standard
6.84976 0.0035158 standard
6.86765 0.162624 standard
6.89434 0.145901 standard
6.91212 0.00317935 standard
1.42143 1.0 standard
3.7658 0.499451 standard
5.45693 0.155871 standard
5.48192 0.165756 standard
6.26073 0.165824 standard
6.28573 0.15598 standard
6.37006 0.133345 standard
6.37612 0.199368 standard
6.39077 0.104698 standard
6.3969 0.060375 standard
6.41101 0.100144 standard
6.41713 0.0763066 standard
6.87068 0.164731 standard
6.89091 0.15159 standard
1.42143 1.0 standard
3.7658 0.498647 standard
5.45951 0.156665 standard
5.47954 0.164589 standard
6.26311 0.164635 standard
6.28315 0.156731 standard
6.3708 0.141047 standard
6.37563 0.19324 standard
6.39335 0.098525 standard
6.39819 0.0662154 standard
6.40962 0.0974236 standard
6.41446 0.0773845 standard
6.87256 0.165447 standard
6.88883 0.154707 standard
1.42143 1.0 standard
3.7658 0.499168 standard
5.46119 0.157337 standard
5.47786 0.163951 standard
6.2647 0.163979 standard
6.28146 0.157376 standard
6.37129 0.145507 standard
6.37534 0.188154 standard
6.39504 0.0952048 standard
6.39909 0.0697786 standard
6.40863 0.0955297 standard
6.41268 0.0781818 standard
6.87385 0.164583 standard
6.88744 0.155591 standard
1.42143 1.0 standard
3.7658 0.498854 standard
5.46238 0.160591 standard
5.47666 0.160591 standard
6.26589 0.160615 standard
6.28017 0.160623 standard
6.37158 0.148324 standard
6.37509 0.185259 standard
6.39633 0.0931164 standard
6.39978 0.072214 standard
6.40793 0.094135 standard
6.41139 0.0788397 standard
6.8748 0.164528 standard
6.88645 0.156054 standard
1.42143 1.0 standard
3.7658 0.498972 standard
5.46288 0.160594 standard
5.47627 0.160594 standard
6.26639 0.160621 standard
6.27968 0.160627 standard
6.37173 0.150293 standard
6.37499 0.18401 standard
6.39682 0.0922904 standard
6.40008 0.0730902 standard
6.40763 0.0935138 standard
6.41089 0.079042 standard
6.87519 0.164302 standard
6.8861 0.157053 standard
1.42143 1.0 standard
3.7658 0.499553 standard
5.46327 0.160648 standard
5.47587 0.160648 standard
6.26678 0.160674 standard
6.27928 0.160679 standard
6.37183 0.151412 standard
6.37489 0.182931 standard
6.39722 0.0916515 standard
6.40028 0.073888 standard
6.40743 0.0930098 standard
6.4105 0.0792968 standard
6.87549 0.164158 standard
6.88571 0.157355 standard
1.42143 1.0 standard
3.7658 0.498521 standard
5.46407 0.16051 standard
5.47518 0.16051 standard
6.26748 0.160525 standard
6.27859 0.160529 standard
6.37203 0.153436 standard
6.37469 0.181262 standard
6.39791 0.0920835 standard
6.40068 0.0765182 standard
6.40704 0.0905663 standard
6.4097 0.0782805 standard
6.87609 0.160717 standard
6.88511 0.160717 standard
1.42143 1.0 standard
3.7658 0.49922 standard
5.46437 0.160586 standard
5.47488 0.160586 standard
6.26778 0.1606 standard
6.27829 0.160603 standard
6.37213 0.154312 standard
6.37464 0.179112 standard
6.39831 0.0919864 standard
6.40078 0.0774508 standard
6.40684 0.090231 standard
6.40941 0.0784616 standard
6.87628 0.160784 standard
6.88491 0.160784 standard
1.42143 1.0 standard
3.7658 0.499082 standard
5.46456 0.16057 standard
5.47458 0.16057 standard
6.26807 0.160591 standard
6.27799 0.160593 standard
6.37212 0.154497 standard
6.37459 0.179515 standard
6.39851 0.0912 standard
6.40098 0.0774793 standard
6.40674 0.0901369 standard
6.40911 0.0789091 standard
6.87648 0.160767 standard
6.88471 0.160767 standard
1.42143 1.0 standard
3.7658 0.499138 standard
5.46506 0.160575 standard
5.47419 0.160575 standard
6.26847 0.160586 standard
6.27759 0.160588 standard
6.37232 0.156123 standard
6.3745 0.178737 standard
6.399 0.0903788 standard
6.40128 0.0781287 standard
6.40644 0.0896617 standard
6.40861 0.0792835 standard
6.87688 0.160785 standard
6.88432 0.160785 standard
1.42143 1.0 standard
3.7658 0.499194 standard
5.46575 0.160582 standard
5.47349 0.160582 standard
6.26916 0.160589 standard
6.2769 0.16059 standard
6.37242 0.157587 standard
6.3743 0.176683 standard
6.3998 0.0894069 standard
6.40167 0.0793504 standard
6.40604 0.0888363 standard
6.40792 0.0798135 standard
6.87747 0.160805 standard
6.88372 0.160805 standard
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