Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

5-Fluoroindole-3-acetic acid

Simulation outputs:

InChI=1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02856
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
Note 1 None
Additional coupling constants
Spin Coupling constant
15 9.805
16 4.381
19 10.093

Sample description:

Compound Type Concentration
5-Fluoroindole-3-acetic acid Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20
15 7.0 9.159 0 0 2.082 0
16 0 7.429 0 0 0 0
17 0 0 3.593 -14.0 0 0
18 0 0 0 3.593 0 0
19 0 0 0 0 7.283 0
20 0 0 0 0 0 7.267

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
0.0744365 standard
0.0750257 standard
0.139249 standard
0.141027 standard
0.0794013 standard
0.0774364 standard
0.514832 standard
0.189025 standard
0.168556 standard
0.154995 standard
0.153381 standard
0.13368 standard
0.137684 standard
0.133566 standard
0.128646 standard
1.0 standard
0.0434121 standard
0.0464642 standard
0.14065 standard
0.205262 standard
0.245862 standard
0.62728 standard
0.282662 standard
0.105214 standard
0.0827272 standard
0.00705013 standard
1.0 standard
0.0494554 standard
0.052772 standard
0.135899 standard
0.0988693 standard
0.198541 standard
0.189903 standard
0.544932 standard
0.227172 standard
0.228606 standard
0.214632 standard
0.108003 standard
0.0950476 standard
0.00548412 standard
1.0 standard
0.0545835 standard
0.0577783 standard
0.112869 standard
0.135863 standard
0.082865 standard
0.0894932 standard
0.176496 standard
0.19908 standard
0.529951 standard
0.265152 standard
0.15079 standard
0.11268 standard
0.103045 standard
0.00588712 standard
1.0 standard
0.0565303 standard
0.0596394 standard
0.115056 standard
0.136415 standard
0.0811032 standard
0.0855722 standard
0.176622 standard
0.207756 standard
0.530094 standard
0.197887 standard
0.241043 standard
0.145346 standard
0.11494 standard
0.106317 standard
0.00607213 standard
1.0 standard
0.05819 standard
0.0611782 standard
0.117381 standard
0.136608 standard
0.08018 standard
0.0836359 standard
0.179395 standard
0.531663 standard
0.181146 standard
0.182317 standard
0.167759 standard
0.143327 standard
0.117064 standard
0.108968 standard
0.00630312 standard
1.0 standard
0.0665691 standard
0.068948 standard
0.127825 standard
0.138269 standard
0.0782338 standard
0.078746 standard
0.591511 standard
0.163053 standard
0.15198 standard
0.135703 standard
0.138221 standard
0.126024 standard
0.120144 standard
1.0 standard
0.070405 standard
0.0714077 standard
0.133589 standard
0.138904 standard
0.0788151 standard
0.0774362 standard
0.62706 standard
0.15834 standard
0.153099 standard
0.134353 standard
0.137795 standard
0.129673 standard
0.12425 standard
1.0 standard
0.0729174 standard
0.0731695 standard
0.137195 standard
0.139894 standard
0.0797236 standard
0.0773822 standard
0.640365 standard
0.15738 standard
0.155128 standard
0.133992 standard
0.13774 standard
0.131571 standard
0.126392 standard
1.0 standard
0.0739098 standard
0.0743779 standard
0.137691 standard
0.139837 standard
0.0796092 standard
0.0775013 standard
0.537939 standard
0.184502 standard
0.155803 standard
0.153934 standard
0.133803 standard
0.137759 standard
0.132864 standard
0.127767 standard
1.0 standard
0.0744365 standard
0.0750266 standard
0.139246 standard
0.141024 standard
0.0794017 standard
0.0774364 standard
0.514833 standard
0.189028 standard
0.168557 standard
0.154995 standard
0.153382 standard
0.13368 standard
0.137684 standard
0.133566 standard
0.128646 standard
1.0 standard
0.074822 standard
0.0755109 standard
0.139703 standard
0.141232 standard
0.079266 standard
0.0773982 standard
0.508221 standard
0.169891 standard
0.162232 standard
0.154448 standard
0.152995 standard
0.133611 standard
0.137693 standard
0.134158 standard
0.129294 standard
1.0 standard
0.0749878 standard
0.0757163 standard
0.139542 standard
0.140975 standard
0.0792232 standard
0.0773935 standard
0.506489 standard
0.165309 standard
0.160334 standard
0.154231 standard
0.15285 standard
0.133593 standard
0.13773 standard
0.134437 standard
0.129563 standard
1.0 standard
0.0759077 standard
0.076917 standard
0.139987 standard
0.140648 standard
0.0785552 standard
0.0770412 standard
0.505314 standard
0.162612 standard
0.159344 standard
0.15444 standard
0.153135 standard
0.13266 standard
0.137043 standard
0.135502 standard
0.130763 standard
1.0 standard
0.0761712 standard
0.077202 standard
0.138495 standard
0.141975 standard
0.0778539 standard
0.076282 standard
0.503754 standard
0.157388 standard
0.155895 standard
0.152652 standard
0.151341 standard
0.132698 standard
0.136976 standard
0.135589 standard
0.131011 standard
1.0 standard
0.0760341 standard
0.0770922 standard
0.140399 standard
0.140961 standard
0.0784772 standard
0.0769886 standard
0.50322 standard
0.157482 standard
0.156581 standard
0.153832 standard
0.15261 standard
0.132753 standard
0.137142 standard
0.13584 standard
0.131156 standard
1.0 standard
0.0760091 standard
0.0770873 standard
0.139901 standard
0.140444 standard
0.0784065 standard
0.0769148 standard
0.502781 standard
0.156305 standard
0.155795 standard
0.153498 standard
0.152309 standard
0.132747 standard
0.136989 standard
0.135734 standard
0.131227 standard
1.0 standard
0.0774392 standard
0.0787121 standard
0.142838 standard
0.142838 standard
0.0787131 standard
0.0774403 standard
0.501435 standard
0.153926 standard
0.154432 standard
0.153427 standard
0.152309 standard
0.133401 standard
0.137956 standard
0.137955 standard
0.133397 standard
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