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)

D-xylonate-cadmium

Simulation outputs:

InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01694
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
D-Xylonate Solute Saturated1
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16
12 3.742 -11.937 3.808 0 0
13 0 3.64 6.569 0 0
14 0 0 3.823 1.143 6.192
15 0 0 0 4.136 2.565
16 0 0 0 0 3.9

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
3.61433 0.358279 standard
3.63053 0.433913 standard
3.644 0.630547 standard
3.66026 0.745262 standard
3.724 0.650191 standard
3.73323 0.777641 standard
3.75369 0.362201 standard
3.76301 0.45953 standard
3.80302 0.254907 standard
3.81779 0.511578 standard
3.82805 0.444358 standard
3.83202 0.366903 standard
3.84221 0.252005 standard
3.88992 0.705028 standard
3.8961 0.750676 standard
3.90519 0.514309 standard
3.91142 0.50406 standard
4.1339 1.00002 standard
4.13742 0.973338 standard
3.7298 1.0 standard
3.87376 0.49159 standard
4.11499 0.428918 standard
4.13428 0.431805 standard
3.4057 0.0177871 standard
3.48962 0.0310661 standard
3.53058 0.0461321 standard
3.59108 0.103105 standard
3.63228 0.190436 standard
3.71728 1.0 standard
3.79185 0.530447 standard
3.84983 0.513727 standard
3.88953 0.580192 standard
4.13457 0.485677 standard
3.47419 0.027586 standard
3.50082 0.0317531 standard
3.56153 0.0591604 standard
3.63467 0.214785 standard
3.70345 1.0 standard
3.7935 0.363214 standard
3.80265 0.357331 standard
3.86028 0.526949 standard
3.88662 0.637743 standard
4.13353 0.520522 standard
3.49629 0.035082 standard
3.51435 0.037294 standard
3.57189 0.069218 standard
3.63593 0.246519 standard
3.70089 1.0 standard
3.82633 0.392236 standard
3.86418 0.550292 standard
3.88695 0.647201 standard
3.95149 0.138447 standard
4.13256 0.554484 standard
3.51392 0.0438853 standard
3.52577 0.043746 standard
3.58019 0.0810342 standard
3.63677 0.284352 standard
3.69569 1.0 standard
3.78 0.237308 standard
3.81224 0.426985 standard
3.83187 0.381746 standard
3.87163 0.594793 standard
3.88609 0.646518 standard
3.94984 0.150922 standard
4.13186 0.58398 standard
3.58566 0.220038 standard
3.61623 0.308702 standard
3.64388 0.626868 standard
3.67512 0.877495 standard
3.7105 0.721373 standard
3.72766 0.937462 standard
3.78582 0.702052 standard
3.81365 0.542305 standard
3.83337 0.417683 standard
3.84152 0.395078 standard
3.86436 0.340241 standard
3.88224 0.772588 standard
3.89409 0.823232 standard
3.91141 0.382548 standard
3.92382 0.39489 standard
4.13203 1.00001 standard
4.13897 0.951485 standard
3.60494 0.309009 standard
3.6263 0.390735 standard
3.6444 0.64086 standard
3.66589 0.811531 standard
3.71904 0.673114 standard
3.73114 0.84069 standard
3.75855 0.300791 standard
3.7708 0.438231 standard
3.79663 0.269371 standard
3.81618 0.518738 standard
3.82977 0.4308 standard
3.83529 0.373174 standard
3.84846 0.267815 standard
3.88703 0.732174 standard
3.89518 0.781411 standard
3.90722 0.469768 standard
3.91552 0.465389 standard
4.13334 1.00005 standard
4.138 0.965286 standard
3.61426 0.357889 standard
3.63053 0.433739 standard
3.644 0.630447 standard
3.66026 0.745192 standard
3.724 0.650119 standard
3.73323 0.777583 standard
3.7537 0.362097 standard
3.76301 0.459432 standard
3.80308 0.251846 standard
3.81779 0.511562 standard
3.82804 0.444354 standard
3.83201 0.366931 standard
3.84221 0.252017 standard
3.88992 0.704979 standard
3.8961 0.750631 standard
3.90519 0.514236 standard
3.91142 0.503974 standard
4.1339 1.00002 standard
4.13742 0.973338 standard
3.61976 0.393405 standard
3.63275 0.462847 standard
3.64355 0.625028 standard
3.65661 0.708278 standard
3.72721 0.639459 standard
3.73468 0.742135 standard
3.75101 0.403641 standard
3.75848 0.481182 standard
3.80708 0.248671 standard
3.81881 0.512336 standard
3.82701 0.456575 standard
3.83852 0.251084 standard
3.89178 0.693173 standard
3.89672 0.73601 standard
3.90402 0.544263 standard
3.90902 0.530134 standard
4.13418 1.0 standard
4.13719 0.977377 standard
3.62328 0.418445 standard
3.63414 0.481822 standard
3.64315 0.619502 standard
3.65401 0.684957 standard
3.72943 0.631998 standard
3.73568 0.718024 standard
3.74926 0.432598 standard
3.75551 0.496814 standard
3.80963 0.247347 standard
3.81953 0.512875 standard
3.82643 0.456795 standard
3.83598 0.250566 standard
3.89307 0.693545 standard
3.8972 0.717195 standard
3.9033 0.571586 standard
3.90744 0.539931 standard
4.13446 0.999673 standard
4.13689 1.00014 standard
3.62576 0.430048 standard
3.63508 0.488151 standard
3.64281 0.605913 standard
3.65213 0.656684 standard
3.73101 0.615552 standard
3.73642 0.689327 standard
3.74807 0.44601 standard
3.75348 0.500477 standard
3.81162 0.23998 standard
3.82016 0.499074 standard
3.82571 0.460403 standard
3.83411 0.242155 standard
3.894 0.674498 standard
3.89755 0.698999 standard
3.90278 0.575884 standard
3.90634 0.544525 standard
4.13463 1.00026 standard
4.13665 0.987844 standard
3.62675 0.439684 standard
3.63548 0.496443 standard
3.64261 0.607321 standard
3.65133 0.652902 standard
3.73171 0.616823 standard
3.73672 0.686238 standard
3.7476 0.457007 standard
3.75259 0.508391 standard
3.81229 0.245052 standard
3.82023 0.507722 standard
3.82559 0.469376 standard
3.83345 0.246911 standard
3.89439 0.675962 standard
3.89768 0.701337 standard
3.90258 0.584624 standard
3.90588 0.554012 standard
4.13477 0.986806 standard
4.13671 1.00032 standard
3.62759 0.445676 standard
3.63577 0.500982 standard
3.64251 0.605428 standard
3.65069 0.645807 standard
3.7323 0.614492 standard
3.73702 0.679924 standard
3.74717 0.464593 standard
3.75189 0.512221 standard
3.81306 0.240693 standard
3.8204 0.507837 standard
3.82536 0.46586 standard
3.83268 0.242693 standard
3.89471 0.673252 standard
3.89781 0.697762 standard
3.9024 0.59014 standard
3.90548 0.559183 standard
4.13471 1.00025 standard
4.13657 0.985552 standard
3.62903 0.461315 standard
3.63627 0.51296 standard
3.64226 0.605846 standard
3.64955 0.641457 standard
3.73329 0.61594 standard
3.73747 0.673656 standard
3.74658 0.481733 standard
3.75071 0.524225 standard
3.814 0.249963 standard
3.82065 0.504237 standard
3.82517 0.47301 standard
3.83169 0.244956 standard
3.8953 0.676104 standard
3.89801 0.700785 standard
3.9021 0.600492 standard
3.9049 0.568945 standard
4.13485 1.00015 standard
4.13649 1.00015 standard
3.62962 0.460513 standard
3.63647 0.510232 standard
3.64211 0.598263 standard
3.64905 0.629143 standard
3.73368 0.606374 standard
3.73767 0.660489 standard
3.74628 0.480896 standard
3.75021 0.520506 standard
3.81455 0.243315 standard
3.82077 0.492288 standard
3.82508 0.472356 standard
3.83119 0.245084 standard
3.89549 0.664351 standard
3.89808 0.689562 standard
3.90201 0.597337 standard
3.9046 0.567276 standard
4.13494 1.00022 standard
4.13649 1.00022 standard
3.63012 0.458816 standard
3.63666 0.50673 standard
3.64201 0.589574 standard
3.64861 0.615888 standard
3.73408 0.598265 standard
3.73782 0.650446 standard
3.74598 0.47818 standard
3.74982 0.51519 standard
3.81499 0.235654 standard
3.82093 0.501051 standard
3.82503 0.466752 standard
3.83076 0.237397 standard
3.89569 0.65225 standard
3.89819 0.677644 standard
3.90191 0.592317 standard
3.90438 0.561699 standard
4.13493 1.00045 standard
4.13635 0.98264 standard
3.63101 0.468555 standard
3.63696 0.513716 standard
3.64191 0.58995 standard
3.64786 0.614018 standard
3.73477 0.598407 standard
3.73819 0.645255 standard
3.74558 0.489772 standard
3.74902 0.523213 standard
3.81566 0.24429 standard
3.82118 0.493407 standard
3.82487 0.472058 standard
3.83004 0.238378 standard
3.89608 0.650849 standard
3.89839 0.678099 standard
3.90171 0.603901 standard
3.90391 0.573237 standard
4.13507 0.980691 standard
4.13641 1.00081 standard
3.6324 0.485764 standard
3.63746 0.527828 standard
3.64162 0.593379 standard
3.64667 0.61074 standard
3.73576 0.599928 standard
3.73871 0.642128 standard
3.74498 0.509802 standard
3.74783 0.537876 standard
3.81681 0.241785 standard
3.82136 0.497108 standard
3.82434 0.486022 standard
3.82893 0.244434 standard
3.89667 0.655856 standard
3.89859 0.68339 standard
3.9014 0.61564 standard
3.90333 0.584359 standard
4.13516 1.0001 standard
4.13628 1.0001 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