Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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N1-(2-oxopropyl)-2-phenylacetamide

Simulation outputs:

InChI=1S/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01261
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
Note 1 23,24?25,26

Sample description:

Compound Type Concentration
N1-(2-oxopropyl)-2-phenylacetamide 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 21 22 23 24 25 26
15 2.18 -14.0 -14.0 0 0 0 0 0 0 0 0 0
16 0 2.18 -14.0 0 0 0 0 0 0 0 0 0
17 0 0 2.18 0 0 0 0 0 0 0 0 0
18 0 0 0 7.351 8.166 8.166 0 0 0 0 0 0
19 0 0 0 0 7.409 1.5 8.166 0 0 0 0 0
20 0 0 0 0 0 7.409 0 8.166 0 0 0 0
21 0 0 0 0 0 0 7.347 1.5 0 0 0 0
22 0 0 0 0 0 0 0 7.347 0 0 0 0
23 0 0 0 0 0 0 0 0 3.683 -14.0 0 0
24 0 0 0 0 0 0 0 0 0 3.683 0 0
25 0 0 0 0 0 0 0 0 0 0 4.129 -14.0
26 0 0 0 0 0 0 0 0 0 0 0 4.129

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.666233 standard
0.66632 standard
0.230543 standard
0.372747 standard
0.142069 standard
0.204238 standard
0.222596 standard
0.080319 standard
0.690685 standard
0.461879 standard
0.461824 standard
1.0 standard
0.756835 standard
0.505181 standard
0.50519 standard
1.0 standard
0.854563 standard
0.569892 standard
0.570174 standard
0.0335001 standard
1.0 standard
0.00803312 standard
0.913784 standard
0.609445 standard
0.609557 standard
0.0105611 standard
0.0399962 standard
1.0 standard
0.00902712 standard
0.98878 standard
0.659428 standard
0.659462 standard
0.0140861 standard
0.048434 standard
1.0 standard
0.0102851 standard
1.0 standard
0.666688 standard
0.667062 standard
0.118267 standard
0.445246 standard
0.40447 standard
0.122749 standard
0.0340572 standard
0.026939 standard
1.0 standard
0.666868 standard
0.666925 standard
0.0517 standard
0.173283 standard
0.383764 standard
0.201808 standard
0.27452 standard
0.143979 standard
0.0461751 standard
0.0418335 standard
1.0 standard
0.666036 standard
0.665988 standard
0.0704804 standard
0.198243 standard
0.375859 standard
0.169673 standard
0.237441 standard
0.181075 standard
0.0582989 standard
1.0 standard
0.666695 standard
0.666254 standard
0.089857 standard
0.216541 standard
0.371838 standard
0.15403 standard
0.218477 standard
0.0568532 standard
0.205593 standard
0.0707598 standard
1.0 standard
0.667081 standard
0.666588 standard
0.230654 standard
0.372928 standard
0.142138 standard
0.204338 standard
0.222703 standard
0.080358 standard
1.0 standard
0.666488 standard
0.666184 standard
0.243824 standard
0.382575 standard
0.133637 standard
0.19639 standard
0.233107 standard
0.0889956 standard
1.0 standard
0.666406 standard
0.666531 standard
0.250688 standard
0.393487 standard
0.13089 standard
0.192844 standard
0.236725 standard
0.0925563 standard
1.0 standard
0.666221 standard
0.666138 standard
0.257312 standard
0.402629 standard
0.127661 standard
0.19019 standard
0.240374 standard
0.0947849 standard
1.0 standard
0.666672 standard
0.666439 standard
0.271235 standard
0.427946 standard
0.122821 standard
0.183665 standard
0.248817 standard
0.101025 standard
1.0 standard
0.666128 standard
0.666654 standard
0.279698 standard
0.438718 standard
0.120465 standard
0.182326 standard
0.249781 standard
0.102612 standard
1.0 standard
0.666741 standard
0.666537 standard
0.290605 standard
0.449212 standard
0.118948 standard
0.179104 standard
0.253108 standard
0.106226 standard
1.0 standard
0.667022 standard
0.666502 standard
0.289366 standard
0.399084 standard
0.110458 standard
0.172336 standard
0.261941 standard
0.113944 standard
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