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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Acetovanillone

Simulation outputs:

InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02786
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Note 1 13,14,15?16,17,18

Sample description:

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

Spin System Matrix

13 14 15 21 20 19 16 17 18
13 2.493 -14.9 -14.9 0 0 0 0 0 0
14 0 2.493 -14.9 0 0 0 0 0 0
15 0 0 2.493 0 0 0 0 0 0
21 0 0 0 7.443 0 1.996 0 0 0
20 0 0 0 0 6.867 8.209 0 0 0
19 0 0 0 0 0 7.508 0 0 0
16 0 0 0 0 0 0 3.828 -11.5 -11.5
17 0 0 0 0 0 0 0 3.828 -11.5
18 0 0 0 0 0 0 0 0 3.828

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
0.999648 standard
0.168038 standard
0.169118 standard
0.193683 standard
0.208033 standard
0.107818 standard
0.100525 standard
0.105866 standard
0.098846 standard
0.999222 standard
1.0 standard
0.0903091 standard
0.170012 standard
0.45069 standard
0.095681 standard
0.0654601 standard
1.0 standard
0.999796 standard
0.106936 standard
0.159992 standard
0.45915 standard
0.102211 standard
0.073448 standard
1.0 standard
0.999876 standard
0.130226 standard
0.176962 standard
0.429517 standard
0.104385 standard
0.0785431 standard
0.999378 standard
1.0 standard
0.137877 standard
0.180993 standard
0.375623 standard
0.104953 standard
0.0803174 standard
1.0 standard
0.999509 standard
0.143929 standard
0.182838 standard
0.318338 standard
0.105272 standard
0.0815032 standard
0.999297 standard
1.0 standard
0.159267 standard
0.17818 standard
0.182324 standard
0.226327 standard
0.127952 standard
0.0983882 standard
0.105999 standard
0.0903462 standard
0.99959 standard
1.0 standard
0.164799 standard
0.17281 standard
0.188329 standard
0.215503 standard
0.11507 standard
0.0989652 standard
0.106998 standard
0.0957877 standard
1.0 standard
0.999704 standard
0.167085 standard
0.169702 standard
0.192307 standard
0.211554 standard
0.109914 standard
0.0990966 standard
0.107027 standard
0.0979326 standard
0.999974 standard
1.0 standard
0.168205 standard
0.169351 standard
0.193803 standard
0.207822 standard
0.107671 standard
0.100121 standard
0.10586 standard
0.098853 standard
1.0 standard
0.99974 standard
0.168571 standard
0.168754 standard
0.197296 standard
0.207144 standard
0.10644 standard
0.10157 standard
0.105399 standard
0.100182 standard
1.0 standard
0.999858 standard
0.168483 standard
0.168544 standard
0.196658 standard
0.203839 standard
0.104342 standard
0.101414 standard
0.105767 standard
0.102098 standard
0.99988 standard
1.0 standard
0.168704 standard
0.168751 standard
0.197585 standard
0.203675 standard
0.104328 standard
0.101904 standard
0.106019 standard
0.102322 standard
1.0 standard
0.999577 standard
0.168565 standard
0.168728 standard
0.198668 standard
0.203766 standard
0.103098 standard
0.101396 standard
0.104734 standard
0.101595 standard
1.0 standard
0.999533 standard
0.168865 standard
0.16893 standard
0.200319 standard
0.20397 standard
0.102902 standard
0.101897 standard
0.10369 standard
0.101195 standard
0.999537 standard
1.0 standard
0.168721 standard
0.168876 standard
0.200148 standard
0.202887 standard
0.102354 standard
0.102104 standard
0.104539 standard
0.102347 standard
0.999712 standard
1.0 standard
0.168956 standard
0.16875 standard
0.200297 standard
0.202633 standard
0.103505 standard
0.103231 standard
0.10436 standard
0.102192 standard
1.0 standard
0.999632 standard
0.1687 standard
0.168553 standard
0.201131 standard
0.202719 standard
0.10379 standard
0.103936 standard
0.10436 standard
0.102695 standard
1.0 standard
0.999317 standard
0.16893 standard
0.16876 standard
0.198696 standard
0.199378 standard
0.103719 standard
0.104382 standard
0.103015 standard
0.101567 standard
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