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)

4-Hydroxy-3-methoxycinnamaldehyde

Simulation outputs:

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01424
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
Note 1 None

Sample description:

Compound Type Concentration
4-Hydroxy-3-methoxycinnamaldehyde Solute SaturatedmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 20 19 22 18 17 21
14 3.885 -11.5 -11.5 0 0 0 0 0 0
15 0 3.885 -11.5 0 0 0 0 0 0
16 0 0 3.885 0 0 0 0 0 0
20 0 0 0 6.928 8.271 0 0 0 0
19 0 0 0 0 7.241 2.051 0 0 0
22 0 0 0 0 0 7.296 0 0 0
18 0 0 0 0 0 0 7.669 14.567 0
17 0 0 0 0 0 0 0 6.677 7.903
21 0 0 0 0 0 0 0 0 9.457

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.0777247 standard
0.0795334 standard
0.0840412 standard
0.0823396 standard
0.150276 standard
0.166494 standard
0.0983174 standard
0.107473 standard
0.089809 standard
0.0986985 standard
0.19984 standard
0.181769 standard
0.161385 standard
0.152274 standard
0.158757 standard
0.158757 standard
4.1125e-05 standard
1.0 standard
0.0526702 standard
0.059285 standard
0.114489 standard
0.0885432 standard
0.160409 standard
0.245638 standard
0.2055 standard
0.230184 standard
0.223298 standard
0.217816 standard
0.102897 standard
0.167777 standard
0.146166 standard
1.8125e-05 standard
1.0 standard
0.0604701 standard
0.066505 standard
0.0985542 standard
0.179713 standard
0.19224 standard
0.12776 standard
0.17016 standard
0.288827 standard
0.196475 standard
0.120834 standard
0.165758 standard
0.152056 standard
1.0125e-05 standard
1.0 standard
0.0647929 standard
0.0704738 standard
0.093859 standard
0.105213 standard
0.0903885 standard
0.159256 standard
0.117928 standard
0.152966 standard
0.344936 standard
0.186485 standard
0.129636 standard
0.164452 standard
0.153789 standard
8.125e-06 standard
1.0 standard
0.0663438 standard
0.0717768 standard
0.092369 standard
0.0996803 standard
0.0957748 standard
0.160044 standard
0.114944 standard
0.1472 standard
0.359028 standard
0.182971 standard
0.132643 standard
0.163856 standard
0.154338 standard
7.125e-06 standard
1.0 standard
0.0677899 standard
0.0726309 standard
0.091356 standard
0.096482 standard
0.105525 standard
0.168436 standard
0.112584 standard
0.142554 standard
0.365158 standard
0.180165 standard
0.135042 standard
0.162981 standard
0.155092 standard
2.125e-06 standard
1.0 standard
0.0747126 standard
0.0764396 standard
0.0877001 standard
0.0863516 standard
0.137961 standard
0.176738 standard
0.103212 standard
0.121493 standard
0.078485 standard
0.114653 standard
0.221623 standard
0.169282 standard
0.168667 standard
0.146029 standard
0.1592 standard
0.159213 standard
1.125e-06 standard
1.0 standard
0.0763257 standard
0.0781054 standard
0.0856352 standard
0.0840617 standard
0.144922 standard
0.171529 standard
0.100432 standard
0.113889 standard
0.0842125 standard
0.10227 standard
0.207789 standard
0.176141 standard
0.164564 standard
0.149409 standard
0.158911 standard
0.158911 standard
1.0 standard
0.0771857 standard
0.0789794 standard
0.0846312 standard
0.0829817 standard
0.148279 standard
0.168375 standard
0.0991851 standard
0.10999 standard
0.0871299 standard
0.0992589 standard
0.20301 standard
0.180039 standard
0.162569 standard
0.15119 standard
0.158819 standard
0.158819 standard
1.0 standard
0.0777246 standard
0.0795314 standard
0.0840382 standard
0.0823376 standard
0.150373 standard
0.166505 standard
0.0983045 standard
0.107459 standard
0.0897993 standard
0.0986876 standard
0.19982 standard
0.181751 standard
0.161383 standard
0.152275 standard
0.158755 standard
0.158755 standard
1.0 standard
0.0780726 standard
0.0798724 standard
0.0836412 standard
0.0819327 standard
0.151702 standard
0.165169 standard
0.0979895 standard
0.105955 standard
0.0914707 standard
0.0984 standard
0.199104 standard
0.184253 standard
0.160599 standard
0.153007 standard
0.158791 standard
0.158791 standard
1.0 standard
0.0783627 standard
0.0801563 standard
0.0833673 standard
0.0816427 standard
0.152516 standard
0.164058 standard
0.0977712 standard
0.104859 standard
0.0916864 standard
0.0973992 standard
0.196353 standard
0.183431 standard
0.160042 standard
0.153534 standard
0.158738 standard
0.158738 standard
1.0 standard
0.0799877 standard
0.0817883 standard
0.0817683 standard
0.0799606 standard
0.153066 standard
0.163854 standard
0.097693 standard
0.104428 standard
0.0921355 standard
0.0973228 standard
0.195883 standard
0.183838 standard
0.156783 standard
0.156782 standard
0.158754 standard
0.158754 standard
1.0 standard
0.0799616 standard
0.0817453 standard
0.0817693 standard
0.0799967 standard
0.153408 standard
0.163524 standard
0.0979106 standard
0.104257 standard
0.0939061 standard
0.0985834 standard
0.195996 standard
0.184801 standard
0.156776 standard
0.156775 standard
0.158717 standard
0.158717 standard
1.0 standard
0.0799556 standard
0.0817703 standard
0.0817703 standard
0.0799576 standard
0.153942 standard
0.162939 standard
0.0979699 standard
0.103754 standard
0.0935189 standard
0.0975377 standard
0.195593 standard
0.185695 standard
0.156775 standard
0.156774 standard
0.158767 standard
0.158767 standard
1.0 standard
0.0799676 standard
0.0817863 standard
0.0817863 standard
0.0799686 standard
0.154245 standard
0.162767 standard
0.0976251 standard
0.103234 standard
0.0935255 standard
0.0972489 standard
0.194781 standard
0.185356 standard
0.156766 standard
0.156765 standard
0.158723 standard
0.158723 standard
1.0 standard
0.0799897 standard
0.0817232 standard
0.0817242 standard
0.0799907 standard
0.154437 standard
0.162535 standard
0.0974664 standard
0.102919 standard
0.0936952 standard
0.097122 standard
0.194265 standard
0.185293 standard
0.156766 standard
0.156766 standard
0.158708 standard
0.158708 standard
1.0 standard
0.0799396 standard
0.0817303 standard
0.0817623 standard
0.0799837 standard
0.154769 standard
0.162134 standard
0.0975437 standard
0.102603 standard
0.0958358 standard
0.0987574 standard
0.194092 standard
0.185971 standard
0.15677 standard
0.15677 standard
0.15876 standard
0.15876 standard
1.0 standard
0.0799737 standard
0.0817293 standard
0.0817293 standard
0.0799737 standard
0.155362 standard
0.161595 standard
0.0975973 standard
0.102083 standard
0.0949923 standard
0.097275 standard
0.193683 standard
0.186846 standard
0.156758 standard
0.156758 standard
0.15866 standard
0.15866 standard
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