Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Coniferaldehyde

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 0.01088
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
coniferaldehyde Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 20 19 22 18 17 21
14 3.832 -11.5 -11.5 0 0 0 0 0 0
15 0 3.832 -11.5 0 0 0 0 0 0
16 0 0 3.832 0 0 0 0 0 0
20 0 0 0 6.851 8.239 0 0 0 0
19 0 0 0 0 7.176 1.988 0 0 0
22 0 0 0 0 0 7.351 0 0 0
18 0 0 0 0 0 0 7.602 16.061 0
17 0 0 0 0 0 0 0 6.753 7.81
21 0 0 0 0 0 0 0 0 9.592

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
0.0821095 standard
0.083173 standard
0.089516 standard
0.0886415 standard
0.160953 standard
0.177534 standard
0.106556 standard
0.110482 standard
0.0976958 standard
0.0994998 standard
0.204665 standard
0.198799 standard
0.17365 standard
0.161079 standard
0.169396 standard
0.169396 standard
4.2125e-05 standard
1.0 standard
0.0504843 standard
0.056754 standard
0.0879182 standard
0.133033 standard
0.253623 standard
0.18576 standard
0.169687 standard
0.188486 standard
0.320702 standard
0.260225 standard
0.0938882 standard
0.174734 standard
0.152816 standard
1.9125e-05 standard
1.0 standard
0.0602374 standard
0.0664346 standard
0.129948 standard
0.135153 standard
0.274924 standard
0.13939 standard
0.158072 standard
0.10244 standard
0.236862 standard
0.184214 standard
0.223253 standard
0.118122 standard
0.176245 standard
0.161998 standard
1.0125e-05 standard
1.0 standard
0.065701 standard
0.0712937 standard
0.220137 standard
0.31418 standard
0.128921 standard
0.14438 standard
0.0685641 standard
0.0918561 standard
0.224714 standard
0.18702 standard
0.208432 standard
0.129921 standard
0.175192 standard
0.164177 standard
8.125e-06 standard
1.0 standard
0.0677388 standard
0.0729989 standard
0.188136 standard
0.251398 standard
0.126015 standard
0.140209 standard
0.0718891 standard
0.09121 standard
0.221229 standard
0.187115 standard
0.20386 standard
0.134131 standard
0.174849 standard
0.164931 standard
7.125e-06 standard
1.0 standard
0.0692976 standard
0.0742386 standard
0.131183 standard
0.154363 standard
0.141736 standard
0.225868 standard
0.123204 standard
0.136381 standard
0.074651 standard
0.0912677 standard
0.218679 standard
0.188144 standard
0.200086 standard
0.137308 standard
0.174272 standard
0.165372 standard
2.125e-06 standard
1.0 standard
0.0778615 standard
0.078943 standard
0.0955593 standard
0.104388 standard
0.155415 standard
0.190631 standard
0.11239 standard
0.120116 standard
0.088401 standard
0.0951294 standard
0.209339 standard
0.194524 standard
0.183301 standard
0.151948 standard
0.16947 standard
0.16947 standard
1.125e-06 standard
1.0 standard
0.0801825 standard
0.081253 standard
0.091966 standard
0.0918102 standard
0.156034 standard
0.183267 standard
0.109448 standard
0.115072 standard
0.0933756 standard
0.0972969 standard
0.206413 standard
0.196574 standard
0.177884 standard
0.156992 standard
0.169422 standard
0.169422 standard
1.0 standard
0.0813705 standard
0.082443 standard
0.0904 standard
0.0896704 standard
0.15904 standard
0.17968 standard
0.107483 standard
0.112063 standard
0.0960955 standard
0.0986876 standard
0.205409 standard
0.198069 standard
0.175246 standard
0.15954 standard
0.169385 standard
0.169385 standard
1.0 standard
0.0821095 standard
0.083172 standard
0.089513 standard
0.0886384 standard
0.160954 standard
0.177529 standard
0.106543 standard
0.110469 standard
0.097687 standard
0.099491 standard
0.204646 standard
0.19878 standard
0.173647 standard
0.16108 standard
0.169394 standard
0.169394 standard
1.0 standard
0.0825915 standard
0.083657 standard
0.088929 standard
0.0879895 standard
0.16227 standard
0.176113 standard
0.10649 standard
0.10761 standard
0.10024 standard
0.0990657 standard
0.200567 standard
0.200566 standard
0.172574 standard
0.1621 standard
0.16937 standard
0.16937 standard
1.0 standard
0.0829295 standard
0.084001 standard
0.088534 standard
0.0875625 standard
0.163225 standard
0.175101 standard
0.106033 standard
0.107149 standard
0.100113 standard
0.0989117 standard
0.202942 standard
0.202941 standard
0.171821 standard
0.162844 standard
0.169336 standard
0.169336 standard
1.0 standard
0.0830855 standard
0.084155 standard
0.088365 standard
0.0873785 standard
0.163655 standard
0.174739 standard
0.105867 standard
0.106987 standard
0.100413 standard
0.0992156 standard
0.203253 standard
0.203252 standard
0.171518 standard
0.163138 standard
0.169359 standard
0.169359 standard
1.0 standard
0.0831954 standard
0.084269 standard
0.088238 standard
0.0872445 standard
0.163949 standard
0.174345 standard
0.10604 standard
0.107144 standard
0.100957 standard
0.099781 standard
0.201707 standard
0.201707 standard
0.171257 standard
0.163401 standard
0.169329 standard
0.169329 standard
1.0 standard
0.0834064 standard
0.084489 standard
0.087993 standard
0.0869715 standard
0.164534 standard
0.173777 standard
0.104632 standard
0.105794 standard
0.101585 standard
0.100422 standard
0.202303 standard
0.202302 standard
0.170814 standard
0.163831 standard
0.169389 standard
0.169389 standard
1.0 standard
0.0851464 standard
0.084571 standard
0.086235 standard
0.0868614 standard
0.164781 standard
0.173539 standard
0.105596 standard
0.106687 standard
0.10147 standard
0.100318 standard
0.199148 standard
0.199148 standard
0.168982 standard
0.165657 standard
0.169345 standard
0.169344 standard
1.0 standard
0.0852035 standard
0.086244 standard
0.08625 standard
0.0852215 standard
0.164973 standard
0.173295 standard
0.105407 standard
0.106531 standard
0.101581 standard
0.100398 standard
0.201687 standard
0.201687 standard
0.167321 standard
0.16732 standard
0.169341 standard
0.169341 standard
1.0 standard
0.0851955 standard
0.086243 standard
0.086214 standard
0.0851665 standard
0.165373 standard
0.172938 standard
0.105507 standard
0.106639 standard
0.102126 standard
0.100942 standard
0.20228 standard
0.20228 standard
0.167321 standard
0.167321 standard
0.169402 standard
0.169402 standard
1.0 standard
0.0851945 standard
0.08625 standard
0.086214 standard
0.0851534 standard
0.169183 standard
0.16918 standard
0.103645 standard
0.104752 standard
0.104752 standard
0.103646 standard
0.199359 standard
0.199359 standard
0.167313 standard
0.167312 standard
0.169321 standard
0.169321 standard
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