Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Coniferyl-alcohol

Simulation outputs:

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02313
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
Note 1 additional coupling to OH (soln DMSO);
Note 2 spin name(s):"11a", coupling of "6.740724" with "coupling to OH24"

Sample description:

Compound Type Concentration
coniferyl alcohol Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 20 19 23 18 17 21 22
14 3.778 -11.5 -11.5 0 0 0 0 0 0 0
15 0 3.778 -11.5 0 0 0 0 0 0 0
16 0 0 3.778 0 0 0 0 0 0 0
20 0 0 0 6.706 8.193 0 0 0 0 0
19 0 0 0 0 6.793 2.0 0 0 0 0
23 0 0 0 0 0 6.995 0 0 0 0
18 0 0 0 0 0 0 6.417 15.689 0 0
17 0 0 0 0 0 0 0 6.18 6.451 4.896
21 0 0 0 0 0 0 0 0 4.072 -11.201
22 0 0 0 0 0 0 0 0 0 4.072

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.00280606 standard
0.00161512 standard
0.00608327 standard
0.103825 standard
0.105112 standard
0.161113 standard
0.161092 standard
0.105103 standard
0.103828 standard
0.00608202 standard
0.0016 standard
0.00277503 standard
0.0405951 standard
0.079018 standard
0.040872 standard
0.052647 standard
0.102321 standard
0.0525791 standard
0.203441 standard
0.156436 standard
0.144718 standard
0.209723 standard
0.111945 standard
0.111542 standard
0.076884 standard
0.0779103 standard
0.20119 standard
0.200321 standard
1.0 standard
0.140407 standard
0.186824 standard
0.124265 standard
0.146177 standard
0.273085 standard
0.264691 standard
0.26679 standard
0.15321 standard
0.127671 standard
0.187465 standard
0.122962 standard
0.0105901 standard
0.00508613 standard
0.00489212 standard
0.00379012 standard
0.00354612 standard
0.00286712 standard
0.00276812 standard
0.025111 standard
0.020113 standard
0.00423213 standard
0.147009 standard
0.302965 standard
0.226386 standard
0.343473 standard
0.288815 standard
0.0128341 standard
0.027889 standard
0.669117 standard
0.484573 standard
0.358351 standard
0.338603 standard
1.0 standard
0.131821 standard
0.164779 standard
0.288455 standard
0.289599 standard
0.170988 standard
0.133077 standard
0.0106831 standard
0.00301212 standard
0.00473712 standard
0.00256212 standard
0.00243712 standard
0.00231212 standard
0.00168413 standard
0.00234012 standard
0.0322151 standard
0.0378846 standard
0.010697 standard
0.135419 standard
0.270282 standard
0.35473 standard
0.370182 standard
0.206075 standard
0.0948088 standard
0.564922 standard
0.359069 standard
0.0256854 standard
0.0640907 standard
0.342097 standard
0.289847 standard
1.0 standard
0.00870612 standard
0.0146853 standard
0.139141 standard
0.151002 standard
0.282618 standard
0.28354 standard
0.156116 standard
0.140583 standard
0.141138 standard
0.0107601 standard
0.00302712 standard
0.00430912 standard
0.00247012 standard
0.0367981 standard
0.0522821 standard
0.0190993 standard
0.120281 standard
0.240168 standard
0.138863 standard
0.332657 standard
0.0771432 standard
0.0652686 standard
0.466641 standard
0.306483 standard
0.301483 standard
0.0277494 standard
0.0616094 standard
0.350762 standard
0.300844 standard
1.0 standard
0.00878113 standard
0.0130321 standard
0.143023 standard
0.150319 standard
0.284264 standard
0.285956 standard
0.154921 standard
0.145221 standard
0.0106883 standard
0.00303813 standard
0.00441912 standard
0.0382431 standard
0.0574979 standard
0.0226542 standard
0.113516 standard
0.226544 standard
0.126619 standard
0.329732 standard
0.086918 standard
0.0738335 standard
0.44489 standard
0.273099 standard
0.278853 standard
0.0315151 standard
0.0624168 standard
0.344237 standard
0.29593 standard
1.0 standard
0.010434 standard
0.00656712 standard
0.011889 standard
0.144738 standard
0.150037 standard
0.285727 standard
0.286846 standard
0.155217 standard
0.148095 standard
0.0105531 standard
0.00302612 standard
0.00448312 standard
0.0393291 standard
0.061592 standard
0.0257112 standard
0.00664913 standard
0.107289 standard
0.21339 standard
0.117864 standard
0.326234 standard
0.0958581 standard
0.0817951 standard
0.42417 standard
0.250289 standard
0.259326 standard
0.035931 standard
0.0636945 standard
0.336347 standard
0.293529 standard
1.0 standard
0.00442633 standard
0.00268112 standard
0.009085 standard
0.148288 standard
0.150809 standard
0.252528 standard
0.251585 standard
0.15156 standard
0.14885 standard
0.00898413 standard
0.002393 standard
0.00400306 standard
0.0453981 standard
0.084571 standard
0.0424071 standard
0.0813751 standard
0.161678 standard
0.0850422 standard
0.309422 standard
0.161294 standard
0.138316 standard
0.33975 standard
0.178457 standard
0.18642 standard
0.06766 standard
0.0811128 standard
0.299938 standard
0.277132 standard
1.0 standard
0.00360329 standard
0.00211513 standard
0.00765705 standard
0.128925 standard
0.130694 standard
0.204678 standard
0.204248 standard
0.130844 standard
0.128987 standard
0.00765105 standard
0.00203712 standard
0.00347101 standard
0.0447371 standard
0.085656 standard
0.043994 standard
0.067458 standard
0.132241 standard
0.0686091 standard
0.261961 standard
0.168353 standard
0.149462 standard
0.275404 standard
0.143681 standard
0.149085 standard
0.0756935 standard
0.0832984 standard
0.255617 standard
0.242694 standard
1.0 standard
0.0031304 standard
0.00181212 standard
0.00669907 standard
0.114425 standard
0.115911 standard
0.181358 standard
0.181072 standard
0.116091 standard
0.114544 standard
0.00671336 standard
0.00178212 standard
0.0030704 standard
0.0427731 standard
0.0827594 standard
0.042723 standard
0.058675 standard
0.114508 standard
0.0589961 standard
0.227243 standard
0.163785 standard
0.148783 standard
0.23547 standard
0.124258 standard
0.125815 standard
0.0778432 standard
0.0806327 standard
0.223367 standard
0.218776 standard
1.0 standard
0.00280139 standard
0.00161125 standard
0.00605627 standard
0.103346 standard
0.104684 standard
0.161804 standard
0.161434 standard
0.104936 standard
0.10365 standard
0.00610333 standard
0.00160212 standard
0.00277019 standard
0.0405281 standard
0.078887 standard
0.040805 standard
0.052555 standard
0.102142 standard
0.0524871 standard
0.203082 standard
0.156176 standard
0.14448 standard
0.209354 standard
0.111744 standard
0.111343 standard
0.0767559 standard
0.0777803 standard
0.200835 standard
0.199968 standard
1.0 standard
0.00255382 standard
0.00146525 standard
0.0055649 standard
0.0947838 standard
0.0959006 standard
0.147 standard
0.146949 standard
0.0959446 standard
0.0947268 standard
0.00553002 standard
0.00144904 standard
0.00252791 standard
0.0382561 standard
0.0743839 standard
0.038652 standard
0.04773 standard
0.09282 standard
0.0474941 standard
0.184411 standard
0.148098 standard
0.138617 standard
0.188997 standard
0.100567 standard
0.100398 standard
0.0741381 standard
0.0742058 standard
0.185698 standard
0.185698 standard
1.0 standard
0.00233724 standard
0.00133904 standard
0.00511249 standard
0.087537 standard
0.0885714 standard
0.133952 standard
0.134322 standard
0.0883198 standard
0.0872464 standard
0.00513268 standard
0.00133538 standard
0.00233024 standard
0.0360831 standard
0.070482 standard
0.036513 standard
0.043766 standard
0.084976 standard
0.0434281 standard
0.168816 standard
0.139858 standard
0.132188 standard
0.172488 standard
0.0917819 standard
0.0917391 standard
0.0705398 standard
0.0704972 standard
0.17071 standard
0.170709 standard
1.0 standard
0.00224356 standard
0.0012825 standard
0.00488891 standard
0.0833567 standard
0.0843989 standard
0.128587 standard
0.128261 standard
0.0847146 standard
0.0836554 standard
0.00486991 standard
0.00127425 standard
0.00222845 standard
0.0348081 standard
0.068033 standard
0.035255 standard
0.041739 standard
0.081012 standard
0.0413981 standard
0.16093 standard
0.134999 standard
0.128097 standard
0.164229 standard
0.0877521 standard
0.0877402 standard
0.0686485 standard
0.068586 standard
0.163231 standard
0.16323 standard
1.0 standard
0.00217026 standard
0.00124 standard
0.00475956 standard
0.0811446 standard
0.0821014 standard
0.123187 standard
0.123748 standard
0.0817915 standard
0.0808003 standard
0.00474167 standard
0.001233 standard
0.00215713 standard
0.0340221 standard
0.0661031 standard
0.034485 standard
0.040404 standard
0.078372 standard
0.0400241 standard
0.155693 standard
0.13204 standard
0.124896 standard
0.15871 standard
0.084552 standard
0.0845733 standard
0.0671854 standard
0.0670977 standard
0.158515 standard
0.158515 standard
1.0 standard
0.00201406 standard
0.001154 standard
0.00443475 standard
0.0759147 standard
0.0767652 standard
0.115254 standard
0.115753 standard
0.0763747 standard
0.0754688 standard
0.004457 standard
0.00115338 standard
0.0020164 standard
0.0322501 standard
0.063091 standard
0.032697 standard
0.037651 standard
0.072986 standard
0.0372551 standard
0.144988 standard
0.125223 standard
0.119909 standard
0.147531 standard
0.0786659 standard
0.0787331 standard
0.0641627 standard
0.0640389 standard
0.148388 standard
0.148388 standard
1.0 standard
0.0019423 standard
0.00110902 standard
0.00424122 standard
0.0726222 standard
0.073514 standard
0.112423 standard
0.112423 standard
0.073512 standard
0.072623 standard
0.00424227 standard
0.00110604 standard
0.00193441 standard
0.0310361 standard
0.060736 standard
0.031476 standard
0.035966 standard
0.069725 standard
0.0355981 standard
0.138498 standard
0.120542 standard
0.115713 standard
0.139514 standard
0.0750245 standard
0.0751098 standard
0.0618738 standard
0.061737 standard
0.141881 standard
0.141881 standard
1.0 standard
0.00187302 standard
0.00106702 standard
0.00407503 standard
0.0695751 standard
0.0704556 standard
0.107 standard
0.107222 standard
0.0701963 standard
0.0694846 standard
0.00410316 standard
0.00107163 standard
0.00185565 standard
0.0300941 standard
0.058903 standard
0.030542 standard
0.034663 standard
0.067156 standard
0.0342831 standard
0.13339 standard
0.116902 standard
0.112453 standard
0.13553 standard
0.0721808 standard
0.0722761 standard
0.0601165 standard
0.0599745 standard
0.136827 standard
0.136826 standard
1.0 standard
0.00178425 standard
0.00101123 standard
0.00389228 standard
0.067191 standard
0.0679531 standard
0.10304 standard
0.10304 standard
0.0679522 standard
0.0671929 standard
0.00389412 standard
0.00101033 standard
0.00177822 standard
0.0291121 standard
0.057014 standard
0.029556 standard
0.033162 standard
0.064236 standard
0.0327771 standard
0.127605 standard
0.113177 standard
0.109285 standard
0.129503 standard
0.0686433 standard
0.0687668 standard
0.0584789 standard
0.0583259 standard
0.131398 standard
0.131398 standard
1.0 standard
0.00157753 standard
0.000899 standard
0.00345001 standard
0.0592224 standard
0.0598931 standard
0.0908094 standard
0.0908094 standard
0.059892 standard
0.0592234 standard
0.00345101 standard
0.000898025 standard
0.00157353 standard
0.0260051 standard
0.050946 standard
0.02641 standard
0.029112 standard
0.056358 standard
0.0287511 standard
0.111945 standard
0.101134 standard
0.098216 standard
0.113396 standard
0.0601343 standard
0.060274 standard
0.052657 standard
0.0524979 standard
0.115175 standard
0.115175 standard
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