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)

Cuminaldehyde

Simulation outputs:

InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01561
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Note 1 18,19?20,12

Sample description:

Compound Type Concentration
cuminaldehyde Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 23 15 16 17 20 21 18 19 22
12 1.285 -12.5 -12.5 7.057 0 0 0 0 0 0 0 0
13 0 1.285 1.285 7.057 0 0 0 0 0 0 0 0
14 0 0 1.284 7.057 0 0 0 0 0 0 0 0
23 0 0 0 2.992 7.057 7.057 7.057 0 0 0 0 0
15 0 0 0 0 1.285 -12.5 -12.5 0 0 0 0 0
16 0 0 0 0 0 1.285 -12.5 0 0 0 0 0
17 0 0 0 0 0 0 1.285 0 0 0 0 0
20 0 0 0 0 0 0 0 7.389 8.188 0 2.0 0
21 0 0 0 0 0 0 0 0 7.816 2.0 0 0
18 0 0 0 0 0 0 0 0 0 7.816 8.188 0
19 0 0 0 0 0 0 0 0 0 0 7.389 0
22 0 0 0 0 0 0 0 0 0 0 0 9.975

Spectra

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

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PPM Amplitude Peak Type
0.998188 standard
1.00032 standard
0.00648412 standard
0.0327471 standard
0.0776359 standard
0.101698 standard
0.0774229 standard
0.0325968 standard
0.00647924 standard
0.259162 standard
0.284369 standard
0.285069 standard
0.259146 standard
0.327731 standard
0.779143 standard
1.0 standard
0.0123871 standard
0.0427212 standard
0.0174561 standard
0.066871 standard
0.071074 standard
0.04723 standard
0.020172 standard
0.00418312 standard
0.15617 standard
0.386519 standard
0.386526 standard
0.156195 standard
0.325388 standard
0.859642 standard
1.0 standard
0.00961525 standard
0.037719 standard
0.069929 standard
0.077958 standard
0.0570981 standard
0.0220951 standard
0.00466613 standard
0.188336 standard
0.346702 standard
0.346612 standard
0.188408 standard
0.322936 standard
0.899343 standard
1.0 standard
0.00856712 standard
0.036037 standard
0.07162 standard
0.0836711 standard
0.062563 standard
0.0245475 standard
0.00499713 standard
0.207058 standard
0.325493 standard
0.32538 standard
0.207053 standard
0.322311 standard
0.91691 standard
1.0 standard
0.00827712 standard
0.0355521 standard
0.0715891 standard
0.0872256 standard
0.0665693 standard
0.025645 standard
0.00514512 standard
0.214132 standard
0.320159 standard
0.320167 standard
0.214057 standard
0.323064 standard
0.929255 standard
1.00001 standard
0.008056 standard
0.0348828 standard
0.0721631 standard
0.0885238 standard
0.0673391 standard
0.026481 standard
0.00525925 standard
0.2195 standard
0.315065 standard
0.315071 standard
0.219563 standard
0.323035 standard
0.987069 standard
1.00001 standard
0.007169 standard
0.0312356 standard
0.0740723 standard
0.0985262 standard
0.0757246 standard
0.0320831 standard
0.00649603 standard
0.246081 standard
0.29495 standard
0.294824 standard
0.246075 standard
0.326333 standard
0.994829 standard
1.00003 standard
0.00648712 standard
0.0324676 standard
0.0779266 standard
0.101769 standard
0.0762163 standard
0.0332345 standard
0.00649112 standard
0.254993 standard
0.288167 standard
0.288183 standard
0.255245 standard
0.327813 standard
0.999452 standard
1.00028 standard
0.00649113 standard
0.0327919 standard
0.0782261 standard
0.101848 standard
0.077542 standard
0.0331199 standard
0.00649212 standard
0.259474 standard
0.28472 standard
0.285421 standard
0.259458 standard
0.328115 standard
0.999365 standard
1.00001 standard
0.00650212 standard
0.0331328 standard
0.0789261 standard
0.104473 standard
0.078606 standard
0.0331665 standard
0.00650513 standard
0.263191 standard
0.283378 standard
0.283433 standard
0.263125 standard
0.329349 standard
1.00021 standard
0.999821 standard
0.00652412 standard
0.0332973 standard
0.0782562 standard
0.104597 standard
0.0783025 standard
0.0330449 standard
0.00652212 standard
0.26602 standard
0.282063 standard
0.281949 standard
0.265028 standard
0.329857 standard
1.00048 standard
0.99895 standard
0.00654013 standard
0.0334557 standard
0.080178 standard
0.105769 standard
0.0792298 standard
0.0331287 standard
0.00654213 standard
0.272649 standard
0.276537 standard
0.27767 standard
0.272622 standard
0.331433 standard
1.00061 standard
1.0008 standard
0.00656111 standard
0.0329742 standard
0.0805166 standard
0.104869 standard
0.0801288 standard
0.0335126 standard
0.00656411 standard
0.273888 standard
0.277163 standard
0.277192 standard
0.272614 standard
0.331784 standard
1.00065 standard
1.00138 standard
0.00656392 standard
0.0331931 standard
0.0802608 standard
0.105654 standard
0.0807203 standard
0.0330549 standard
0.00657503 standard
0.273051 standard
0.278709 standard
0.277281 standard
0.272977 standard
0.332649 standard
1.00126 standard
1.00037 standard
0.00661323 standard
0.0335999 standard
0.0808184 standard
0.105756 standard
0.0806075 standard
0.0334612 standard
0.00661423 standard
0.275709 standard
0.279562 standard
0.279349 standard
0.275705 standard
0.334105 standard
1.00078 standard
1.00075 standard
0.00660813 standard
0.0336208 standard
0.0810278 standard
0.105166 standard
0.0808256 standard
0.0335809 standard
0.00661113 standard
0.276168 standard
0.27979 standard
0.278316 standard
0.276275 standard
0.334498 standard
0.998907 standard
1.00184 standard
0.00664022 standard
0.0337787 standard
0.0813527 standard
0.106659 standard
0.0813328 standard
0.0337067 standard
0.00665631 standard
0.279816 standard
0.280118 standard
0.280118 standard
0.279816 standard
0.336334 standard
1.00068 standard
0.997394 standard
0.0066803 standard
0.0339425 standard
0.0818594 standard
0.108063 standard
0.081157 standard
0.033954 standard
0.00666021 standard
0.279375 standard
0.279899 standard
0.279899 standard
0.279375 standard
0.336765 standard
1.00074 standard
0.996391 standard
0.00677156 standard
0.0344629 standard
0.0832477 standard
0.109614 standard
0.0828205 standard
0.0343421 standard
0.00674024 standard
0.282369 standard
0.28261 standard
0.282785 standard
0.282545 standard
0.340712 standard
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