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

BMRB entry

ALATIS cross link

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)

Meso-erythritol

Simulation outputs:

InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01433
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
Note 1 None

Sample description:

Compound Type Concentration
Erythritol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 13 14 12 11
9 3.618 -11.719 5.785 0 0 0
10 0 3.764 3.483 0 0 0
13 0 0 3.665 4.831 0 0
14 0 0 0 3.665 3.483 5.785
12 0 0 0 0 3.764 -11.719
11 0 0 0 0 0 3.618

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
3.59499 0.362502 standard
3.60761 0.522534 standard
3.62273 0.450983 standard
3.63579 0.833394 standard
3.64822 0.468114 standard
3.65885 1.00001 standard
3.67202 0.691738 standard
3.70713 0.0383595 standard
3.72378 0.0544218 standard
3.74979 0.923696 standard
3.77757 0.653706 standard
3.68186 1.0 standard
3.51858 0.0537661 standard
3.68158 1.0 standard
3.87644 0.0499641 standard
3.54615 0.0873722 standard
3.68322 1.0 standard
3.84396 0.090367 standard
3.55554 0.109933 standard
3.68612 1.0 standard
3.83361 0.117998 standard
3.56266 0.137068 standard
3.6587 0.948004 standard
3.68813 1.0 standard
3.82563 0.151578 standard
3.59429 0.22762 standard
3.61049 0.143888 standard
3.64883 1.0 standard
3.68 0.347718 standard
3.71865 0.194588 standard
3.74824 0.485442 standard
3.79233 0.29129 standard
3.58703 0.277143 standard
3.6035 0.429041 standard
3.64086 0.945719 standard
3.65661 1.0 standard
3.67472 0.55475 standard
3.72479 0.116201 standard
3.74766 0.832702 standard
3.78266 0.5494 standard
3.59499 0.362286 standard
3.60761 0.522302 standard
3.62273 0.450506 standard
3.63579 0.834553 standard
3.64823 0.468223 standard
3.65883 1.00006 standard
3.67202 0.691333 standard
3.70713 0.0383645 standard
3.72378 0.0544388 standard
3.74979 0.923492 standard
3.77756 0.653587 standard
3.59968 0.414762 standard
3.60991 0.573878 standard
3.62227 0.526847 standard
3.63272 0.805939 standard
3.65988 1.00001 standard
3.66491 0.925252 standard
3.67049 0.763171 standard
3.71023 0.0207331 standard
3.75193 0.93593 standard
3.75592 0.869179 standard
3.77461 0.702046 standard
3.77822 0.650289 standard
3.6028 0.447373 standard
3.61137 0.597916 standard
3.61699 0.308488 standard
3.62176 0.55855 standard
3.63051 0.77661 standard
3.6606 1.00008 standard
3.66485 0.977022 standard
3.66949 0.795925 standard
3.72196 0.01554 standard
3.75364 0.919301 standard
3.75724 0.87167 standard
3.77276 0.730567 standard
3.77624 0.687236 standard
3.60503 0.468309 standard
3.61243 0.604027 standard
3.61709 0.310229 standard
3.62139 0.576211 standard
3.62885 0.747634 standard
3.66115 0.980588 standard
3.66482 1.0 standard
3.6687 0.813159 standard
3.755 0.902602 standard
3.75819 0.857838 standard
3.77148 0.739705 standard
3.77461 0.700275 standard
3.60592 0.473061 standard
3.61277 0.603898 standard
3.61713 0.306931 standard
3.62122 0.578573 standard
3.62817 0.731986 standard
3.66136 0.965079 standard
3.66476 1.00006 standard
3.66844 0.809737 standard
3.75555 0.889199 standard
3.75859 0.850121 standard
3.77094 0.733692 standard
3.77397 0.699601 standard
3.60666 0.476709 standard
3.61316 0.599318 standard
3.61723 0.306068 standard
3.62105 0.580394 standard
3.62759 0.715233 standard
3.66152 0.965186 standard
3.66471 1.00002 standard
3.6682 0.813317 standard
3.75606 0.876353 standard
3.7589 0.840538 standard
3.77052 0.734019 standard
3.77334 0.705292 standard
3.60791 0.478715 standard
3.61368 0.603294 standard
3.61732 0.304214 standard
3.62073 0.579281 standard
3.62653 0.697845 standard
3.66185 0.950034 standard
3.66472 1.00002 standard
3.66777 0.815784 standard
3.7569 0.855552 standard
3.75951 0.827751 standard
3.76982 0.734034 standard
3.77236 0.711136 standard
3.60848 0.486079 standard
3.61389 0.599168 standard
3.61732 0.299887 standard
3.62061 0.579514 standard
3.62615 0.675018 standard
3.66201 0.93778 standard
3.6647 1.00014 standard
3.66765 0.805743 standard
3.75729 0.846762 standard
3.75974 0.811563 standard
3.76951 0.733382 standard
3.77195 0.709825 standard
3.60896 0.490677 standard
3.6141 0.610356 standard
3.61737 0.303119 standard
3.62049 0.583426 standard
3.62574 0.678338 standard
3.6621 0.938971 standard
3.66473 1.0 standard
3.66748 0.817546 standard
3.75759 0.836289 standard
3.75996 0.814878 standard
3.76921 0.734818 standard
3.77157 0.709745 standard
3.60981 0.497728 standard
3.61452 0.601862 standard
3.61737 0.30479 standard
3.62025 0.582021 standard
3.625 0.669081 standard
3.66233 0.924891 standard
3.66469 1.00028 standard
3.66717 0.815745 standard
3.75819 0.838476 standard
3.76032 0.808202 standard
3.76875 0.722508 standard
3.77091 0.706554 standard
3.61104 0.503125 standard
3.61505 0.598782 standard
3.61747 0.303322 standard
3.61991 0.583621 standard
3.62394 0.646212 standard
3.66272 0.919342 standard
3.66472 1.00001 standard
3.66681 0.823531 standard
3.75906 0.810882 standard
3.76094 0.798499 standard
3.76809 0.731365 standard
3.76987 0.706311 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 View GSD Peaks