Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-glucono-1-5-lactone

Simulation outputs:

InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01396
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
Note 1 hsqc assignments (longrange H-C coupling)
Note 2 15?16
Note 3 17?18

Sample description:

Compound Type Concentration
D-Glucono-1,5-lactone Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17 18
13 3.655 -11.572 3.53 0 0 0
14 0 3.812 2.232 0 0 0
15 0 0 3.749 6.64 0 0
16 0 0 0 3.76 4.988 0
17 0 0 0 0 4.027 3.252
18 0 0 0 0 0 4.135

Spectra

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

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PPM Amplitude Peak Type
3.63922 0.250906 standard
3.64206 0.256727 standard
3.66422 0.343259 standard
3.67093 0.385369 standard
3.73226 0.0998878 standard
3.75231 1.0 standard
3.76078 0.781392 standard
3.77759 0.145824 standard
3.79889 0.493009 standard
3.8264 0.329245 standard
3.82952 0.310285 standard
4.01826 0.279006 standard
4.0265 0.473983 standard
4.03563 0.290798 standard
4.13165 0.706537 standard
4.13958 0.626008 standard
3.46105 0.0278701 standard
3.73964 1.0 standard
3.92613 0.142187 standard
4.11144 0.390708 standard
3.53494 0.0477271 standard
3.73781 1.0 standard
3.96333 0.147051 standard
4.02096 0.202461 standard
4.05989 0.213096 standard
4.11544 0.422294 standard
4.16406 0.191725 standard
3.56936 0.0748483 standard
3.76183 1.0 standard
3.90441 0.105364 standard
4.02284 0.247433 standard
4.11984 0.477229 standard
4.15808 0.254584 standard
3.57938 0.0852841 standard
3.76236 1.0 standard
3.88976 0.111602 standard
4.02278 0.261818 standard
4.12102 0.495554 standard
4.15556 0.281407 standard
3.58629 0.098543 standard
3.76246 1.0 standard
3.8801 0.128765 standard
4.02244 0.285832 standard
4.12206 0.523602 standard
4.15339 0.315645 standard
3.62238 0.227907 standard
3.67781 0.431295 standard
3.71444 0.161257 standard
3.74713 1.0 standard
3.75542 0.962063 standard
3.76339 0.990243 standard
3.78776 0.712377 standard
3.84436 0.293703 standard
4.00825 0.255424 standard
4.0237 0.468265 standard
4.1281 0.75387 standard
4.14394 0.590687 standard
3.63379 0.248301 standard
3.63691 0.2494 standard
3.66735 0.351409 standard
3.67517 0.410785 standard
3.7264 0.103265 standard
3.75077 1.00002 standard
3.76193 0.869562 standard
3.79483 0.537595 standard
3.83214 0.320413 standard
4.02505 0.46288 standard
4.1304 0.731671 standard
4.14102 0.623086 standard
3.63925 0.251093 standard
3.64206 0.25723 standard
3.66422 0.344131 standard
3.67093 0.386351 standard
3.73219 0.0998024 standard
3.75233 1.00002 standard
3.76078 0.783506 standard
3.77759 0.146141 standard
3.79895 0.48991 standard
3.82644 0.329948 standard
3.82949 0.312106 standard
4.01827 0.279731 standard
4.0265 0.475193 standard
4.03563 0.291532 standard
4.13165 0.708252 standard
4.13958 0.627513 standard
3.63969 0.247295 standard
3.64492 0.271061 standard
3.66245 0.344105 standard
3.66807 0.377456 standard
3.73571 0.103317 standard
3.75279 1.00002 standard
3.76056 0.669788 standard
3.77387 0.144749 standard
3.80127 0.461404 standard
3.82328 0.337489 standard
3.82627 0.318611 standard
4.01969 0.291321 standard
4.02674 0.487735 standard
4.03417 0.299914 standard
4.13235 0.696532 standard
4.13876 0.632434 standard
3.64219 0.273591 standard
3.64675 0.292484 standard
3.66115 0.358509 standard
3.66606 0.389291 standard
3.73791 0.112597 standard
3.7418 0.133214 standard
3.75339 1.00002 standard
3.76046 0.629815 standard
3.77152 0.160343 standard
3.80254 0.462833 standard
3.8213 0.363387 standard
3.82396 0.342169 standard
4.0208 0.316401 standard
4.02678 0.521405 standard
4.03307 0.327537 standard
4.13284 0.721439 standard
4.13818 0.666813 standard
3.64394 0.299256 standard
3.64802 0.324132 standard
3.66029 0.38322 standard
3.66458 0.412724 standard
3.73966 0.126912 standard
3.74285 0.151735 standard
3.75409 1.0 standard
3.76037 0.628628 standard
3.76978 0.182796 standard
3.80368 0.479058 standard
3.80541 0.455786 standard
3.81988 0.388919 standard
3.82233 0.367065 standard
4.02159 0.35057 standard
4.02682 0.557057 standard
4.03224 0.35825 standard
4.13323 0.761757 standard
4.1378 0.712901 standard
3.64465 0.314452 standard
3.64849 0.343371 standard
3.65992 0.390136 standard
3.66399 0.418354 standard
3.74034 0.134133 standard
3.74331 0.162734 standard
3.7544 1.0 standard
3.76029 0.635945 standard
3.76907 0.193614 standard
3.80419 0.491574 standard
3.80597 0.471629 standard
3.81937 0.401301 standard
3.82169 0.382104 standard
4.02189 0.366437 standard
4.02683 0.573028 standard
4.03193 0.373991 standard
4.13343 0.784557 standard
4.1376 0.73795 standard
3.64527 0.331065 standard
3.64895 0.355806 standard
3.65961 0.406856 standard
3.66347 0.43291 standard
3.74092 0.141781 standard
3.74383 0.172807 standard
3.74928 0.455356 standard
3.75469 1.0 standard
3.76025 0.644475 standard
3.76847 0.205865 standard
3.80458 0.50055 standard
3.80643 0.474223 standard
3.81886 0.413913 standard
3.82107 0.396927 standard
4.02221 0.386171 standard
4.02677 0.587109 standard
4.03161 0.395386 standard
4.13352 0.804492 standard
4.1375 0.759513 standard
3.64627 0.355796 standard
3.64968 0.380288 standard
3.65906 0.430196 standard
3.66256 0.454398 standard
3.7419 0.155677 standard
3.74447 0.191806 standard
3.74926 0.4576 standard
3.75254 0.657156 standard
3.755 1.00003 standard
3.7602 0.652345 standard
3.7675 0.228771 standard
3.80538 0.517515 standard
3.80719 0.491825 standard
3.81809 0.438719 standard
3.8201 0.419612 standard
4.02266 0.408335 standard
4.02682 0.611648 standard
4.03116 0.419705 standard
4.13372 0.841217 standard
4.13731 0.798933 standard
3.64675 0.388091 standard
3.64995 0.418928 standard
3.65886 0.461475 standard
3.66216 0.485509 standard
3.7424 0.172607 standard
3.74475 0.214796 standard
3.74924 0.482145 standard
3.75236 0.67804 standard
3.75511 1.00011 standard
3.76013 0.685761 standard
3.7671 0.248702 standard
3.80567 0.55153 standard
3.80744 0.528549 standard
3.81776 0.473956 standard
3.81969 0.451102 standard
4.02289 0.441907 standard
4.02679 0.633676 standard
4.03093 0.463027 standard
4.13381 0.904154 standard
4.13722 0.860913 standard
3.64712 0.427927 standard
3.65025 0.456713 standard
3.65864 0.506125 standard
3.66182 0.531558 standard
3.74279 0.192394 standard
3.74509 0.241404 standard
3.74927 0.526203 standard
3.75208 0.7065 standard
3.75531 1.00012 standard
3.76011 0.746785 standard
3.7667 0.278135 standard
3.806 0.603131 standard
3.80771 0.57901 standard
3.81745 0.51528 standard
3.81936 0.493606 standard
4.02307 0.48603 standard
4.02672 0.701849 standard
4.03077 0.509099 standard
4.13391 0.989433 standard
4.13712 0.944307 standard
3.6478 0.446804 standard
3.65067 0.468584 standard
3.65829 0.511911 standard
3.66123 0.531969 standard
3.74337 0.199353 standard
3.74564 0.25545 standard
3.74933 0.517666 standard
3.75189 0.675751 standard
3.75429 0.66424 standard
3.75578 0.854965 standard
3.76009 0.7408 standard
3.76607 0.294806 standard
3.80656 0.608408 standard
3.80812 0.583297 standard
3.817 0.5289 standard
3.8187 0.507993 standard
4.0234 0.497171 standard
4.02661 0.699723 standard
4.03044 0.523263 standard
4.13401 1.00077 standard
4.13692 0.958921 standard
3.64886 0.45403 standard
3.65134 0.478714 standard
3.65774 0.510822 standard
3.66027 0.526899 standard
3.74437 0.211843 standard
3.74673 0.272869 standard
3.74937 0.502617 standard
3.75124 0.621306 standard
3.75346 0.517662 standard
3.7564 0.755607 standard
3.76005 0.722165 standard
3.76508 0.314553 standard
3.8074 0.594442 standard
3.8088 0.576691 standard
3.81621 0.525883 standard
3.81774 0.507017 standard
4.02391 0.506044 standard
4.0266 0.690356 standard
4.02715 0.682701 standard
4.02997 0.518361 standard
4.1343 1.00084 standard
4.13673 0.965172 standard
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