Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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3,4-Dimethylbenzamide

Simulation outputs:

InChI=1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02788
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)
Note 1 12,13,14?15,16,17

Sample description:

Compound Type Concentration
3,4-Dimethylbenzamide Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

12 13 14 15 16 17 18 19 20
12 2.321 -14.0 -14.0 0 0 0 0 0 0
13 0 2.321 -14.0 0 0 0 0 0 0
14 0 0 2.321 0 0 0 0 0 0
15 0 0 0 2.315 -14.0 -14.0 0 0 0
16 0 0 0 0 2.315 -14.0 0 0 0
17 0 0 0 0 0 2.315 0 0 0
18 0 0 0 0 0 0 7.566 8.803 0
19 0 0 0 0 0 0 0 7.32 1.711
20 0 0 0 0 0 0 0 0 7.625

Spectra

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PPM Amplitude Peak Type
1.00022 standard
1.00034 standard
0.0943229 standard
0.0950235 standard
0.10642 standard
0.105805 standard
0.166664 standard
0.148557 standard
0.199314 standard
0.199293 standard
1.0 standard
0.0214311 standard
0.0227311 standard
0.112925 standard
0.153826 standard
0.130155 standard
0.04246 standard
1.0 standard
0.029046 standard
0.0306442 standard
0.0842442 standard
0.0932591 standard
0.135958 standard
0.127301 standard
0.124298 standard
1.0 standard
0.0348934 standard
0.036041 standard
0.077462 standard
0.0858168 standard
0.128054 standard
0.157988 standard
1.0 standard
0.037322 standard
0.0388261 standard
0.0763063 standard
0.0836873 standard
0.12586 standard
0.168163 standard
1.0 standard
0.0392351 standard
0.041317 standard
0.0761776 standard
0.082107 standard
0.124538 standard
0.181365 standard
0.999977 standard
1.0 standard
0.0598243 standard
0.062045 standard
0.0847019 standard
0.0871131 standard
0.134878 standard
0.099489 standard
0.148483 standard
0.143177 standard
1.0 standard
0.999373 standard
0.0761058 standard
0.0766549 standard
0.0966684 standard
0.0962852 standard
0.151062 standard
0.120965 standard
0.17016 standard
0.169996 standard
1.00013 standard
1.00025 standard
0.0855055 standard
0.0861231 standard
0.102066 standard
0.101568 standard
0.159513 standard
0.13454 standard
0.184294 standard
0.184219 standard
1.00028 standard
0.999833 standard
0.091436 standard
0.0920841 standard
0.104469 standard
0.103888 standard
0.163939 standard
0.14298 standard
0.193269 standard
0.193232 standard
0.998315 standard
1.00034 standard
0.0942339 standard
0.0949335 standard
0.106319 standard
0.105705 standard
0.166505 standard
0.148415 standard
0.199126 standard
0.199104 standard
0.999054 standard
1.00015 standard
0.0965329 standard
0.0972519 standard
0.10717 standard
0.106523 standard
0.168087 standard
0.152268 standard
0.202584 standard
0.20257 standard
1.0001 standard
0.999045 standard
0.0979801 standard
0.0986961 standard
0.10806 standard
0.107411 standard
0.168597 standard
0.153724 standard
0.201942 standard
0.201931 standard
0.999124 standard
1.00007 standard
0.0981035 standard
0.0988442 standard
0.107608 standard
0.106933 standard
0.169037 standard
0.155011 standard
0.20159 standard
0.201581 standard
0.998709 standard
1.00004 standard
0.100363 standard
0.101086 standard
0.109028 standard
0.108357 standard
0.16962 standard
0.15704 standard
0.201682 standard
0.201675 standard
0.999375 standard
1.00003 standard
0.10092 standard
0.101647 standard
0.109198 standard
0.108521 standard
0.169837 standard
0.157868 standard
0.205996 standard
0.205991 standard
0.999096 standard
1.00002 standard
0.101627 standard
0.102329 standard
0.109536 standard
0.108885 standard
0.169993 standard
0.15859 standard
0.20292 standard
0.202915 standard
1.0 standard
0.99968 standard
0.103842 standard
0.104552 standard
0.11017 standard
0.109498 standard
0.170492 standard
0.161609 standard
0.204362 standard
0.20436 standard
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