Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Cyclopentan-1-one oxime

Simulation outputs:

InChI=1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02528
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H9NO/c7-6-5-3-1-2-4-5/h7H,1-4H2
Note 1 12,13?14,15
Note 2 8,9?10,11

Sample description:

Compound Type Concentration
Cyclopentan-1-one oxime 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

8 9 10 11 12 13 14 15
8 1.771 -14.0 7.097 7.097 7.885 7.885 0 0
9 0 1.771 7.097 7.097 7.885 7.885 0 0
10 0 0 1.744 -14.0 0 0 7.885 7.885
11 0 0 0 1.744 0 0 7.885 7.885
12 0 0 0 0 2.408 -14.0 0 0
13 0 0 0 0 0 2.408 0 0
14 0 0 0 0 0 0 2.339 -14.0
15 0 0 0 0 0 0 0 2.339

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
0.0522417 standard
0.0725607 standard
0.278188 standard
0.539595 standard
0.654859 standard
0.775732 standard
0.656388 standard
0.542016 standard
0.280321 standard
0.0766118 standard
0.0597609 standard
0.00920813 standard
0.0172562 standard
0.451714 standard
1.00005 standard
0.504504 standard
0.015951 standard
0.516946 standard
0.985356 standard
0.44456 standard
0.016588 standard
0.914563 standard
0.7023 standard
0.923191 standard
0.58184 standard
0.710662 standard
1.0 standard
0.943059 standard
0.3635 standard
0.251048 standard
0.30332 standard
0.534391 standard
1.0 standard
0.691053 standard
0.665561 standard
0.133734 standard
0.10099 standard
0.0823251 standard
0.439381 standard
0.682477 standard
0.966532 standard
0.889251 standard
0.308089 standard
0.539502 standard
1.0 standard
0.502998 standard
0.532669 standard
0.0913144 standard
0.0368891 standard
0.376916 standard
0.913252 standard
0.876172 standard
0.217001 standard
0.311764 standard
0.558307 standard
1.0 standard
0.508343 standard
0.505739 standard
0.0868056 standard
0.0323341 standard
0.03882 standard
0.373997 standard
0.985283 standard
0.893408 standard
0.224602 standard
0.041569 standard
0.538279 standard
0.93169 standard
0.0790062 standard
0.0273451 standard
0.0339051 standard
0.345268 standard
1.0 standard
0.869582 standard
0.219282 standard
0.030656 standard
0.0660924 standard
0.260553 standard
0.338966 standard
0.853331 standard
1.0 standard
0.92361 standard
0.320899 standard
0.0782258 standard
0.04305 standard
0.0269 standard
0.415484 standard
0.940243 standard
0.69042 standard
0.916702 standard
0.332779 standard
0.03086 standard
0.0529117 standard
0.218692 standard
0.943173 standard
0.767002 standard
1.00002 standard
0.24827 standard
0.0613556 standard
0.0395471 standard
0.018841 standard
0.021952 standard
0.347412 standard
0.230818 standard
0.774984 standard
0.351375 standard
0.405936 standard
0.21071 standard
0.760606 standard
0.213246 standard
0.303756 standard
0.0196511 standard
0.0431133 standard
0.0697786 standard
0.278959 standard
0.731744 standard
0.775947 standard
0.84168 standard
0.839259 standard
0.793588 standard
0.752586 standard
0.298691 standard
0.0793345 standard
0.0525066 standard
0.0192565 standard
0.0232027 standard
0.441462 standard
1.00025 standard
0.455747 standard
0.064967 standard
0.502842 standard
0.985136 standard
0.40449 standard
0.0216672 standard
0.0181238 standard
0.0479802 standard
0.0736843 standard
0.277476 standard
0.60683 standard
0.614561 standard
0.759184 standard
0.751852 standard
0.761028 standard
0.614347 standard
0.27961 standard
0.0767615 standard
0.0559063 standard
0.020736 standard
0.44017 standard
1.00005 standard
0.485262 standard
0.0296773 standard
0.505377 standard
0.982628 standard
0.426443 standard
0.0197382 standard
0.052209 standard
0.0725157 standard
0.278032 standard
0.539787 standard
0.654446 standard
0.775223 standard
0.655972 standard
0.542187 standard
0.280139 standard
0.0765628 standard
0.0597229 standard
0.00920313 standard
0.0172472 standard
0.451418 standard
1.00005 standard
0.504821 standard
0.015945 standard
0.516602 standard
0.985175 standard
0.444267 standard
0.016579 standard
0.0567579 standard
0.0735381 standard
0.27953 standard
0.514727 standard
0.569595 standard
0.434465 standard
0.571456 standard
0.520386 standard
0.277711 standard
0.0750259 standard
0.0614242 standard
0.0134496 standard
0.462229 standard
1.00018 standard
0.516742 standard
0.519103 standard
0.986185 standard
0.461185 standard
0.013283 standard
0.0582421 standard
0.073371 standard
0.278886 standard
0.505091 standard
0.499917 standard
0.52655 standard
0.365812 standard
0.522735 standard
0.497086 standard
0.505465 standard
0.276368 standard
0.075165 standard
0.0633124 standard
0.0117404 standard
0.462358 standard
1.0001 standard
0.52282 standard
0.520619 standard
0.984461 standard
0.46312 standard
0.011627 standard
0.0594272 standard
0.0734121 standard
0.279479 standard
0.499071 standard
0.452218 standard
0.443063 standard
0.446396 standard
0.454913 standard
0.506277 standard
0.277154 standard
0.0752677 standard
0.0645596 standard
0.0101921 standard
0.467636 standard
1.00009 standard
0.526333 standard
0.521537 standard
0.988719 standard
0.465642 standard
0.0100901 standard
0.0625971 standard
0.0736673 standard
0.283242 standard
0.490935 standard
0.4341 standard
0.361858 standard
0.433937 standard
0.493321 standard
0.279902 standard
0.075937 standard
0.00748603 standard
0.479389 standard
1.00028 standard
0.525236 standard
0.520847 standard
0.989257 standard
0.479009 standard
0.00745778 standard
0.0651669 standard
0.0746286 standard
0.286753 standard
0.49141 standard
0.429998 standard
0.368644 standard
0.428257 standard
0.48914 standard
0.284133 standard
0.0763943 standard
0.48077 standard
1.00026 standard
0.525174 standard
0.522558 standard
0.992692 standard
0.483282 standard
0.0656538 standard
0.0746917 standard
0.28662 standard
0.492595 standard
0.423071 standard
0.349249 standard
0.429666 standard
0.487817 standard
0.291286 standard
0.0764329 standard
0.487581 standard
1.00015 standard
0.520157 standard
0.519666 standard
0.991705 standard
0.486766 standard
0.0787812 standard
0.314691 standard
0.514735 standard
0.426386 standard
0.171986 standard
0.180748 standard
0.422562 standard
0.51392 standard
0.313484 standard
0.0810229 standard
0.502479 standard
1.00003 standard
0.514667 standard
0.515918 standard
0.996312 standard
0.49996 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks