Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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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)

Glycerol

Simulation outputs:

InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01133
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
pKa 14.15
Note 1 None

Sample description:

Compound Type Concentration
Glycerol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

7 8 11 9 10
7 3.639 -11.757 4.314 0 0
8 0 3.548 6.513 0 0
11 0 0 3.771 4.314 6.513
9 0 0 0 3.639 -11.757
10 0 0 0 0 3.548

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
3.52818 0.530709 standard
3.54118 0.604331 standard
3.55166 0.873012 standard
3.56466 0.981806 standard
3.62405 0.884442 standard
3.63263 1.00055 standard
3.64754 0.539716 standard
3.65611 0.605264 standard
3.75025 0.132086 standard
3.75893 0.238094 standard
3.76324 0.241243 standard
3.76758 0.170474 standard
3.77185 0.400229 standard
3.77606 0.16572 standard
3.78048 0.19936 standard
3.7848 0.185589 standard
3.79344 0.0840876 standard
3.36871 0.0234061 standard
3.56872 0.334856 standard
3.6283 1.0 standard
3.75722 0.0745631 standard
3.85819 0.0370591 standard
3.92921 0.0228011 standard
4.03395 0.00799712 standard
4.08295 0.00647913 standard
3.33221 0.0126221 standard
3.43754 0.0324533 standard
3.4674 0.0468644 standard
3.57439 0.332654 standard
3.62217 1.0 standard
3.70101 0.181307 standard
3.75846 0.085053 standard
3.8142 0.072636 standard
3.87753 0.0343331 standard
3.93298 0.0128541 standard
3.97488 0.009601 standard
3.38646 0.0269421 standard
3.47045 0.0561862 standard
3.50858 0.0935163 standard
3.52946 0.141314 standard
3.55129 0.240991 standard
3.58308 0.419919 standard
3.61761 1.0 standard
3.67058 0.161458 standard
3.72352 0.195348 standard
3.75716 0.103235 standard
3.79516 0.101732 standard
3.84603 0.05088 standard
3.88507 0.0208773 standard
3.92157 0.0145941 standard
3.40997 0.0440974 standard
3.48067 0.0809846 standard
3.53475 0.196178 standard
3.5508 0.282776 standard
3.58958 0.557156 standard
3.61585 1.0 standard
3.67682 0.158008 standard
3.71884 0.265678 standard
3.74854 0.128729 standard
3.76377 0.111498 standard
3.79066 0.134637 standard
3.8142 0.049637 standard
3.83582 0.064992 standard
3.86982 0.0291712 standard
3.90395 0.019833 standard
3.42487 0.0665702 standard
3.48935 0.120444 standard
3.53851 0.273206 standard
3.55112 0.35891 standard
3.59256 0.841666 standard
3.60741 1.0 standard
3.62196 0.975249 standard
3.68174 0.153487 standard
3.72067 0.323036 standard
3.76581 0.137818 standard
3.78713 0.182922 standard
3.809 0.0699266 standard
3.8277 0.0837421 standard
3.85778 0.0410612 standard
3.89006 0.0271162 standard
3.4929 0.233544 standard
3.52514 0.312528 standard
3.55163 0.651876 standard
3.58361 1.00001 standard
3.60685 0.75978 standard
3.62787 0.984977 standard
3.66532 0.223622 standard
3.68612 0.326023 standard
3.72239 0.160006 standard
3.74331 0.214323 standard
3.75038 0.17637 standard
3.75835 0.161691 standard
3.76325 0.145857 standard
3.77528 0.298034 standard
3.78611 0.123199 standard
3.79635 0.132215 standard
3.80516 0.104969 standard
3.82858 0.050652 standard
3.51316 0.362282 standard
3.53476 0.446591 standard
3.55228 0.782889 standard
3.57386 0.983504 standard
3.61578 0.816861 standard
3.62993 1.00002 standard
3.65484 0.364016 standard
3.66901 0.450429 standard
3.73727 0.139641 standard
3.75155 0.224842 standard
3.75796 0.19719 standard
3.7656 0.153348 standard
3.77304 0.349563 standard
3.78014 0.144131 standard
3.78726 0.163168 standard
3.7942 0.142475 standard
3.80879 0.06561 standard
3.52269 0.457598 standard
3.53895 0.53832 standard
3.55204 0.84217 standard
3.56828 0.981808 standard
3.62081 0.862606 standard
3.63152 1.00004 standard
3.65016 0.465875 standard
3.66084 0.539408 standard
3.7453 0.134022 standard
3.75607 0.232007 standard
3.76146 0.222204 standard
3.76676 0.162648 standard
3.77225 0.380235 standard
3.77751 0.157141 standard
3.78295 0.185155 standard
3.78832 0.16822 standard
3.79918 0.0761044 standard
3.52818 0.531208 standard
3.54118 0.60487 standard
3.55166 0.873692 standard
3.56466 0.982547 standard
3.62406 0.885722 standard
3.63264 1.00067 standard
3.64753 0.540402 standard
3.65611 0.605764 standard
3.75025 0.132181 standard
3.75893 0.238264 standard
3.76324 0.241405 standard
3.76758 0.17058 standard
3.77185 0.400568 standard
3.77606 0.165868 standard
3.78048 0.199806 standard
3.78476 0.188098 standard
3.79344 0.0840939 standard
3.53172 0.584119 standard
3.54254 0.653819 standard
3.5513 0.895987 standard
3.56214 0.977924 standard
3.6263 0.900364 standard
3.63347 1.00017 standard
3.64589 0.597272 standard
3.65302 0.653344 standard
3.75362 0.131348 standard
3.76085 0.241143 standard
3.7645 0.250338 standard
3.76806 0.17626 standard
3.77165 0.417153 standard
3.77521 0.17249 standard
3.77879 0.211426 standard
3.78245 0.197102 standard
3.78968 0.0900893 standard
3.5342 0.625137 standard
3.54348 0.694061 standard
3.55097 0.909455 standard
3.56028 0.976356 standard
3.62795 0.912982 standard
3.63411 1.00057 standard
3.64475 0.642888 standard
3.65089 0.693877 standard
3.7561 0.131463 standard
3.76228 0.249911 standard
3.76534 0.254061 standard
3.76845 0.179913 standard
3.77155 0.430615 standard
3.77451 0.179714 standard
3.77765 0.224667 standard
3.78077 0.208152 standard
3.787 0.0949602 standard
3.53517 0.645183 standard
3.54387 0.712136 standard
3.55085 0.916561 standard
3.55951 0.978768 standard
3.62864 0.919872 standard
3.63437 1.00013 standard
3.6443 0.660484 standard
3.65002 0.710561 standard
3.75709 0.132039 standard
3.76287 0.25257 standard
3.76574 0.256991 standard
3.76866 0.185373 standard
3.77145 0.437839 standard
3.77434 0.179845 standard
3.77726 0.229642 standard
3.78008 0.212565 standard
3.78592 0.0974565 standard
3.53603 0.662424 standard
3.54417 0.727659 standard
3.55071 0.924777 standard
3.55885 0.980803 standard
3.62923 0.922189 standard
3.6346 1.00078 standard
3.64395 0.679746 standard
3.6493 0.725035 standard
3.75798 0.132232 standard
3.76336 0.254075 standard
3.76604 0.267591 standard
3.76874 0.185153 standard
3.77145 0.442078 standard
3.77415 0.182493 standard
3.77686 0.232669 standard
3.77954 0.218521 standard
3.78492 0.0996211 standard
3.53743 0.693751 standard
3.54467 0.750989 standard
3.55048 0.927194 standard
3.55772 0.972608 standard
3.63024 0.926991 standard
3.63502 1.00257 standard
3.64326 0.710275 standard
3.64808 0.751846 standard
3.75937 0.131641 standard
3.7642 0.253305 standard
3.76664 0.26776 standard
3.76905 0.191076 standard
3.77135 0.449933 standard
3.77376 0.184776 standard
3.77622 0.242481 standard
3.77855 0.227346 standard
3.78344 0.102399 standard
3.53802 0.706782 standard
3.54486 0.76258 standard
3.55041 0.935606 standard
3.55725 0.978898 standard
3.63066 0.93819 standard
3.6352 1.0011 standard
3.64306 0.724978 standard
3.64756 0.764076 standard
3.75996 0.131899 standard
3.76455 0.252958 standard
3.76684 0.26745 standard
3.76914 0.191169 standard
3.77135 0.453621 standard
3.77368 0.186784 standard
3.77592 0.246602 standard
3.77816 0.229624 standard
3.78275 0.104148 standard
3.53852 0.71872 standard
3.54506 0.772261 standard
3.55031 0.940224 standard
3.55678 0.97693 standard
3.63106 0.941637 standard
3.63533 1.00297 standard
3.64278 0.735667 standard
3.64711 0.770495 standard
3.76056 0.132069 standard
3.76489 0.255482 standard
3.76704 0.268114 standard
3.76923 0.191809 standard
3.77135 0.457383 standard
3.77346 0.190146 standard
3.77568 0.251333 standard
3.77782 0.23716 standard
3.78215 0.105637 standard
3.53943 0.742546 standard
3.54536 0.793721 standard
3.55013 0.948864 standard
3.55606 0.980092 standard
3.63171 0.952127 standard
3.63561 1.00386 standard
3.64241 0.762455 standard
3.64633 0.79187 standard
3.76155 0.133032 standard
3.76548 0.259904 standard
3.76738 0.272079 standard
3.76943 0.19364 standard
3.77135 0.465478 standard
3.77327 0.193846 standard
3.77527 0.256365 standard
3.77722 0.241554 standard
3.78116 0.108517 standard
3.54081 0.769697 standard
3.54584 0.811651 standard
3.54987 0.95634 standard
3.55487 0.969112 standard
3.63276 0.947493 standard
3.63606 1.00002 standard
3.64181 0.790489 standard
3.64509 0.817261 standard
3.76293 0.132068 standard
3.76628 0.254658 standard
3.76798 0.272996 standard
3.76961 0.19802 standard
3.77125 0.471372 standard
3.77289 0.195525 standard
3.77459 0.260273 standard
3.77625 0.25141 standard
3.77958 0.111652 standard
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