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)

Pantothenate

Simulation outputs:

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01005
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
Note 1 22,23?24,25

Sample description:

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

Spin System Matrix

16 17 18 19 20 21 26 27 28 24 25 22 23
16 0.919 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0
17 0 0.919 -12.5 0 0 0 0 0 0 0 0 0 0
18 0 0 0.919 0 0 0 0 0 0 0 0 0 0
19 0 0 0 0.883 -12.5 -12.5 0 0 0 0 0 0 0
20 0 0 0 0 0.883 -12.5 0 0 0 0 0 0 0
21 0 0 0 0 0 0.883 0 0 0 0 0 0 0
26 0 0 0 0 0 0 3.385 -11.164 0 0 0 0 0
27 0 0 0 0 0 0 0 3.502 0 0 0 0 0
28 0 0 0 0 0 0 0 0 3.972 0 0 0 0
24 0 0 0 0 0 0 0 0 0 3.429 -12.4 5.325 10.375
25 0 0 0 0 0 0 0 0 0 0 3.429 3.386 8.038
22 0 0 0 0 0 0 0 0 0 0 0 2.406 -12.4
23 0 0 0 0 0 0 0 0 0 0 0 0 2.406

Spectra

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

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PPM Amplitude Peak Type
0.882652 0.998341 standard
0.919548 1.0 standard
2.35661 0.00471375 standard
2.38899 0.129604 standard
2.40563 0.312486 standard
2.42255 0.145923 standard
2.45442 0.00521556 standard
3.36936 0.122923 standard
3.39733 0.205973 standard
3.41215 0.172945 standard
3.42908 0.263255 standard
3.446 0.158848 standard
3.46071 0.0149561 standard
3.48947 0.194684 standard
3.51743 0.122083 standard
3.97171 0.311627 standard
0.887645 1.0 standard
0.914554 0.99993 standard
1.89123 0.00358913 standard
2.19742 0.0515623 standard
2.25098 0.0607851 standard
2.39683 0.174007 standard
2.5552 0.163391 standard
2.8575 0.00987013 standard
2.99725 0.00710112 standard
3.15179 0.0291411 standard
3.27989 0.160026 standard
3.44667 0.541401 standard
3.59267 0.0793471 standard
3.62253 0.0707521 standard
3.73203 0.0232081 standard
3.9717 0.236206 standard
0.883802 0.999889 standard
0.918399 1.0 standard
2.06788 0.00361213 standard
2.27453 0.071082 standard
2.30021 0.077913 standard
2.39878 0.230019 standard
2.51035 0.168153 standard
2.71636 0.00722112 standard
3.24056 0.0386941 standard
3.3245 0.174319 standard
3.43173 0.498119 standard
3.54268 0.107809 standard
3.64544 0.0332401 standard
3.97171 0.268319 standard
0.883055 0.999363 standard
0.919146 1.0 standard
2.15427 0.00380912 standard
2.31103 0.08453 standard
2.32556 0.0899126 standard
2.40166 0.262041 standard
2.48587 0.166818 standard
2.64207 0.00650312 standard
3.28261 0.0508004 standard
3.34886 0.180601 standard
3.42536 0.462179 standard
3.46327 0.329583 standard
3.51517 0.131728 standard
3.60338 0.0442674 standard
3.97171 0.284546 standard
0.882911 1.00001 standard
0.919288 0.998562 standard
2.18284 0.00391113 standard
2.32279 0.0894574 standard
2.33413 0.0941951 standard
2.40251 0.271345 standard
2.4775 0.165434 standard
2.61663 0.006267 standard
3.29615 0.056765 standard
3.35726 0.182738 standard
3.42341 0.438722 standard
3.466 0.309318 standard
3.50523 0.142945 standard
3.59021 0.0489762 standard
3.97171 0.289774 standard
0.882827 0.998166 standard
0.919374 1.00001 standard
2.20565 0.00398112 standard
2.33271 0.0941261 standard
2.34088 0.098198 standard
2.40316 0.278737 standard
2.47061 0.164132 standard
2.59634 0.00612325 standard
3.30686 0.062314 standard
3.3641 0.184044 standard
3.42167 0.409921 standard
3.46816 0.298063 standard
3.49692 0.155896 standard
3.57978 0.0538479 standard
3.97171 0.293688 standard
0.882664 1.00001 standard
0.919537 0.999956 standard
2.30672 0.00435013 standard
2.37249 0.118137 standard
2.40514 0.304224 standard
2.43891 0.153229 standard
2.50238 0.00554004 standard
3.35075 0.094688 standard
3.3964 0.217829 standard
3.40632 0.271237 standard
3.42943 0.273628 standard
3.46365 0.168851 standard
3.48014 0.240325 standard
3.53607 0.0919271 standard
3.97171 0.307984 standard
0.882654 0.99927 standard
0.919546 1.0 standard
2.34005 0.0044425 standard
2.38342 0.126134 standard
2.40553 0.310161 standard
2.42804 0.149202 standard
2.47056 0.00543523 standard
3.36351 0.112689 standard
3.40109 0.25429 standard
3.4059 0.22729 standard
3.42919 0.265716 standard
3.45174 0.15675 standard
3.48609 0.207472 standard
3.52328 0.111339 standard
3.97171 0.31098 standard
0.882652 0.999106 standard
0.919548 1.0 standard
2.35652 0.00470656 standard
2.38899 0.129673 standard
2.40563 0.312612 standard
2.42255 0.145996 standard
2.45442 0.00521856 standard
3.36936 0.122961 standard
3.39733 0.206068 standard
3.41215 0.173022 standard
3.42908 0.263387 standard
3.446 0.158916 standard
3.46071 0.0149681 standard
3.48947 0.194771 standard
3.51743 0.12212 standard
3.97171 0.311745 standard
0.882652 0.998665 standard
0.919549 1.0 standard
2.3665 0.0049262 standard
2.39235 0.13326 standard
2.4057 0.313848 standard
2.41918 0.144531 standard
2.44472 0.00508117 standard
3.37273 0.129487 standard
3.39514 0.190149 standard
3.41549 0.167743 standard
3.42902 0.260285 standard
3.44253 0.160034 standard
3.45427 0.0137391 standard
3.49165 0.187371 standard
3.51406 0.128902 standard
3.97171 0.31207 standard
0.882652 1.0 standard
0.919549 0.999617 standard
2.37303 0.004932 standard
2.39454 0.133507 standard
2.40575 0.313661 standard
2.41699 0.141513 standard
2.43829 0.004905 standard
3.37491 0.134175 standard
3.39355 0.184127 standard
3.40779 0.0159923 standard
3.41767 0.165692 standard
3.42903 0.26082 standard
3.44025 0.161345 standard
3.45003 0.0133275 standard
3.49324 0.182714 standard
3.51188 0.133744 standard
3.97171 0.3127 standard
0.882652 0.998705 standard
0.919549 1.0 standard
2.37777 0.0049382 standard
2.39613 0.135253 standard
2.40576 0.314044 standard
2.41542 0.141406 standard
2.43364 0.00491114 standard
3.3765 0.137406 standard
3.39246 0.180013 standard
3.41091 0.014199 standard
3.4193 0.16442 standard
3.42897 0.262324 standard
3.43867 0.161565 standard
3.44698 0.0132897 standard
3.49433 0.179132 standard
3.51029 0.137074 standard
3.97171 0.312705 standard
0.882652 0.999641 standard
0.919549 1.0 standard
2.37965 0.00493748 standard
2.39686 0.13241 standard
2.40576 0.313737 standard
2.41478 0.142088 standard
2.43186 0.0048994 standard
3.37709 0.138806 standard
3.39197 0.178542 standard
3.41214 0.0138655 standard
3.41995 0.16382 standard
3.42896 0.261319 standard
3.43798 0.161298 standard
3.44576 0.0131827 standard
3.49482 0.177818 standard
3.5097 0.138511 standard
3.97171 0.312908 standard
0.882652 0.999894 standard
0.919549 1.0 standard
2.38123 0.00491997 standard
2.3974 0.136432 standard
2.40578 0.314628 standard
2.41418 0.14 standard
2.43018 0.00491173 standard
3.37759 0.139985 standard
3.39157 0.177214 standard
3.41317 0.0135805 standard
3.42049 0.164223 standard
3.42897 0.264643 standard
3.43743 0.162322 standard
3.44474 0.0131092 standard
3.49522 0.176606 standard
3.5092 0.139721 standard
3.97171 0.312995 standard
0.882652 0.999484 standard
0.919549 1.0 standard
2.384 0.004927 standard
2.39835 0.13522 standard
2.40578 0.313707 standard
2.41324 0.139249 standard
2.42751 0.00490289 standard
3.37848 0.141926 standard
3.39087 0.174973 standard
3.4149 0.0132621 standard
3.42143 0.163265 standard
3.42896 0.262734 standard
3.43644 0.161814 standard
3.44298 0.0129989 standard
3.49591 0.174526 standard
3.50831 0.141711 standard
3.97171 0.313002 standard
0.882652 1.0 standard
0.919549 0.999776 standard
2.38519 0.0049427 standard
2.39868 0.136711 standard
2.40579 0.3142 standard
2.4129 0.140938 standard
2.42632 0.00492334 standard
3.37878 0.142761 standard
3.39058 0.174065 standard
3.41569 0.0132427 standard
3.42183 0.163143 standard
3.42893 0.264369 standard
3.4361 0.162905 standard
3.44221 0.0130526 standard
3.49621 0.173675 standard
3.50801 0.142566 standard
3.97171 0.313075 standard
0.882652 0.997768 standard
0.919549 1.0 standard
2.38618 0.00492168 standard
2.39909 0.134641 standard
2.40578 0.314934 standard
2.4125 0.139092 standard
2.42533 0.00490217 standard
3.37917 0.143395 standard
3.39028 0.173089 standard
3.41631 0.0131156 standard
3.42218 0.163803 standard
3.42893 0.260057 standard
3.4357 0.162695 standard
3.44156 0.012946 standard
3.49651 0.172747 standard
3.50762 0.143216 standard
3.97171 0.312784 standard
0.882652 1.0 standard
0.919549 0.9982 standard
2.38796 0.00491554 standard
2.39972 0.135178 standard
2.40578 0.314463 standard
2.41186 0.140043 standard
2.42356 0.00490041 standard
3.37967 0.144687 standard
3.38988 0.171683 standard
3.41749 0.0130942 standard
3.42277 0.163663 standard
3.42894 0.261385 standard
3.4351 0.16238 standard
3.44038 0.0129873 standard
3.49691 0.171411 standard
3.50712 0.144537 standard
3.97171 0.312889 standard
0.882652 1.0 standard
0.919549 0.999585 standard
2.39073 0.00493318 standard
2.40059 0.13851 standard
2.40581 0.315015 standard
2.41099 0.144169 standard
2.42089 0.00489506 standard
3.38056 0.146835 standard
3.38909 0.169675 standard
3.41924 0.012868 standard
3.42376 0.163746 standard
3.42891 0.263628 standard
3.43411 0.161895 standard
3.43862 0.0128957 standard
3.4977 0.169492 standard
3.50623 0.146723 standard
3.97171 0.313157 standard
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