Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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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 100uM
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
0.999749 standard
0.167975 standard
0.169159 standard
0.193817 standard
0.207935 standard
0.107783 standard
0.100495 standard
0.105988 standard
0.0986311 standard
1.0 standard
0.999739 standard
0.0903553 standard
0.170401 standard
0.451135 standard
0.095846 standard
0.0657511 standard
1.0 standard
0.999802 standard
0.10681 standard
0.160093 standard
0.45916 standard
0.102018 standard
0.073421 standard
0.999443 standard
1.0 standard
0.130156 standard
0.17713 standard
0.429478 standard
0.104326 standard
0.078547 standard
0.999604 standard
1.0 standard
0.138063 standard
0.181067 standard
0.375886 standard
0.105181 standard
0.0804889 standard
1.0 standard
0.999894 standard
0.144037 standard
0.182912 standard
0.318568 standard
0.105483 standard
0.0816861 standard
1.0 standard
0.999588 standard
0.159229 standard
0.178287 standard
0.182508 standard
0.2262 standard
0.128039 standard
0.0984062 standard
0.10591 standard
0.0901883 standard
1.0 standard
0.999757 standard
0.164968 standard
0.172847 standard
0.188397 standard
0.215553 standard
0.115048 standard
0.0992064 standard
0.107042 standard
0.0956375 standard
1.0 standard
0.999426 standard
0.167265 standard
0.170064 standard
0.192085 standard
0.211429 standard
0.109761 standard
0.0991738 standard
0.107124 standard
0.0979755 standard
0.999564 standard
1.0 standard
0.168271 standard
0.169545 standard
0.194002 standard
0.208135 standard
0.107704 standard
0.100578 standard
0.106105 standard
0.09891 standard
0.999742 standard
1.0 standard
0.168489 standard
0.168888 standard
0.197111 standard
0.206926 standard
0.106398 standard
0.101394 standard
0.10527 standard
0.100078 standard
1.0 standard
0.999993 standard
0.168853 standard
0.168616 standard
0.197243 standard
0.204041 standard
0.104329 standard
0.101633 standard
0.105852 standard
0.102033 standard
1.0 standard
0.999623 standard
0.168723 standard
0.168637 standard
0.197445 standard
0.203785 standard
0.104293 standard
0.10186 standard
0.105826 standard
0.102314 standard
0.999816 standard
1.0 standard
0.16884 standard
0.168583 standard
0.198803 standard
0.203749 standard
0.103168 standard
0.101482 standard
0.105029 standard
0.101346 standard
0.99965 standard
1.0 standard
0.168751 standard
0.168801 standard
0.200324 standard
0.203602 standard
0.102998 standard
0.101873 standard
0.103682 standard
0.101174 standard
1.0 standard
0.99998 standard
0.168671 standard
0.168532 standard
0.200297 standard
0.20278 standard
0.102199 standard
0.101956 standard
0.104542 standard
0.102189 standard
0.999916 standard
1.0 standard
0.168927 standard
0.168563 standard
0.200306 standard
0.202801 standard
0.10354 standard
0.103398 standard
0.104477 standard
0.102374 standard
0.999991 standard
1.0 standard
0.168653 standard
0.168638 standard
0.200914 standard
0.202463 standard
0.103474 standard
0.103593 standard
0.104388 standard
0.102668 standard
0.999484 standard
1.0 standard
0.168345 standard
0.16818 standard
0.198207 standard
0.198875 standard
0.103783 standard
0.104409 standard
0.102495 standard
0.101017 standard
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