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)

3-Hydroxybutyrate

Simulation outputs:

InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01213
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
Note 1 Oscar Li

Sample description:

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

Spin System Matrix

8 9 10 11 12 13
8 1.187 -12.4 -12.4 0 0 5.991
9 0 1.187 -12.4 0 0 5.991
10 0 0 1.187 0 0 5.991
11 0 0 0 2.29 -14.471 6.861
12 0 0 0 0 2.399 7.347
13 0 0 0 0 0 4.139

Spectra

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

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PPM Amplitude Peak Type
1.1818 1.0 standard
1.19171 1.0 standard
2.27086 0.130716 standard
2.28227 0.132436 standard
2.29497 0.203596 standard
2.30647 0.202394 standard
2.38195 0.202521 standard
2.39425 0.203157 standard
2.40605 0.132149 standard
2.41835 0.130914 standard
4.11197 0.0225863 standard
4.12203 0.0766981 standard
4.13366 0.135639 standard
4.14388 0.136252 standard
4.15549 0.0764544 standard
4.16561 0.0225662 standard
1.11048 0.901983 standard
1.25925 1.0 standard
2.06361 0.0123911 standard
2.24364 0.391674 standard
2.25995 0.394617 standard
2.42834 0.630173 standard
2.79442 0.0106071 standard
3.7535 0.031168 standard
3.90392 0.0854821 standard
4.07491 0.129337 standard
4.22925 0.117173 standard
4.40054 0.0569641 standard
4.55339 0.0161131 standard
1.13615 0.93815 standard
1.23568 1.00001 standard
2.02974 0.014226 standard
2.15004 0.020287 standard
2.27131 0.341771 standard
2.29552 0.345259 standard
2.39163 0.40488 standard
2.41139 0.402135 standard
2.5367 0.017413 standard
2.65333 0.017334 standard
3.87776 0.0278451 standard
3.97824 0.0825691 standard
4.09429 0.141813 standard
4.19538 0.134615 standard
4.29779 0.0555591 standard
4.31145 0.0629811 standard
4.41259 0.017948 standard
1.14891 0.96017 standard
1.22367 1.0 standard
2.10292 0.0228261 standard
2.19202 0.027974 standard
2.28379 0.312706 standard
2.31419 0.318182 standard
2.3728 0.344595 standard
2.40252 0.340448 standard
2.49493 0.026751 standard
2.58342 0.0273152 standard
3.94151 0.0264048 standard
4.01706 0.0807123 standard
4.02711 0.0668421 standard
4.10438 0.144526 standard
4.17999 0.142277 standard
4.25657 0.057793 standard
4.26739 0.066873 standard
4.34309 0.0190092 standard
1.15317 0.970381 standard
1.21963 1.00004 standard
2.12675 0.027457 standard
2.20558 0.0343082 standard
2.28752 0.304877 standard
2.32076 0.312003 standard
2.36626 0.333989 standard
2.39966 0.328039 standard
2.48143 0.031053 standard
2.56042 0.0326466 standard
3.96303 0.025992 standard
4.03017 0.0799742 standard
4.03953 0.0663921 standard
4.10787 0.14725 standard
4.17509 0.142728 standard
4.24303 0.0604338 standard
4.2528 0.068969 standard
4.32009 0.0194304 standard
1.15654 0.974504 standard
1.21636 1.00005 standard
2.14556 0.0321436 standard
2.21627 0.0389944 standard
2.29025 0.297174 standard
2.32626 0.306598 standard
2.36082 0.325467 standard
2.39753 0.317341 standard
2.47085 0.0358156 standard
2.54222 0.0376262 standard
3.98029 0.0255894 standard
4.04069 0.0789977 standard
4.11073 0.147225 standard
4.17119 0.143714 standard
4.23237 0.060497 standard
4.2412 0.069943 standard
4.30175 0.020834 standard
1.17171 1.00007 standard
1.20165 0.999369 standard
2.22534 0.0745091 standard
2.26006 0.0783033 standard
2.29775 0.260089 standard
2.33247 0.263128 standard
2.35526 0.264675 standard
2.39157 0.261436 standard
2.42757 0.0764615 standard
2.46396 0.0764659 standard
4.05892 0.0230771 standard
4.08915 0.0763021 standard
4.12408 0.142566 standard
4.15447 0.142707 standard
4.18945 0.0761947 standard
4.21965 0.0222093 standard
1.17674 0.998679 standard
1.1967 1.00009 standard
2.24914 0.0991941 standard
2.27216 0.102018 standard
2.29745 0.235587 standard
2.32045 0.234133 standard
2.36757 0.235081 standard
2.39197 0.234249 standard
2.41577 0.10096 standard
2.44017 0.100264 standard
4.0854 0.0226042 standard
4.10551 0.0765595 standard
4.12879 0.138851 standard
4.14909 0.137844 standard
4.17241 0.0763811 standard
4.19258 0.0225922 standard
1.17925 1.00018 standard
1.19422 1.00018 standard
2.26035 0.114285 standard
2.27751 0.116528 standard
2.29645 0.220453 standard
2.31371 0.219048 standard
2.37451 0.219576 standard
2.39276 0.219588 standard
2.41071 0.115846 standard
2.42896 0.114893 standard
4.09868 0.0226153 standard
4.11375 0.076596 standard
4.13124 0.137286 standard
4.14653 0.138338 standard
4.1639 0.0768419 standard
4.1791 0.0225952 standard
1.18078 0.99875 standard
1.19273 1.00028 standard
2.2667 0.124121 standard
2.28049 0.126022 standard
2.29566 0.210686 standard
2.30945 0.209417 standard
2.37888 0.209502 standard
2.39356 0.21009 standard
2.40784 0.125603 standard
2.42252 0.124464 standard
4.10661 0.0226082 standard
4.11874 0.0767385 standard
4.13265 0.135908 standard
4.14489 0.136577 standard
4.15888 0.076372 standard
4.17097 0.0226122 standard
1.18177 0.997468 standard
1.19173 1.00009 standard
2.27086 0.130862 standard
2.28227 0.132558 standard
2.29497 0.202595 standard
2.30647 0.201602 standard
2.38195 0.202735 standard
2.39425 0.203347 standard
2.40615 0.13068 standard
2.41835 0.13105 standard
4.11197 0.0225982 standard
4.12203 0.0757891 standard
4.13366 0.13503 standard
4.14387 0.137787 standard
4.15549 0.0765505 standard
4.16561 0.0225932 standard
1.18249 1.0 standard
1.19102 0.999622 standard
2.27374 0.135688 standard
2.28356 0.136947 standard
2.29447 0.198701 standard
2.30419 0.197544 standard
2.38423 0.197556 standard
2.39475 0.198312 standard
2.40486 0.137073 standard
2.41538 0.135477 standard
4.11574 0.0225662 standard
4.12447 0.077511 standard
4.13434 0.135071 standard
4.14317 0.135398 standard
4.15305 0.0769358 standard
4.16174 0.0225752 standard
1.18279 1.0 standard
1.19072 0.999668 standard
2.27493 0.137694 standard
2.28406 0.139237 standard
2.29417 0.196675 standard
2.3033 0.195513 standard
2.38513 0.195507 standard
2.39495 0.195918 standard
2.40447 0.139032 standard
2.41419 0.137769 standard
4.11732 0.0225903 standard
4.12538 0.0769137 standard
4.13469 0.137094 standard
4.14281 0.135429 standard
4.15214 0.076619 standard
4.16016 0.0225983 standard
1.18299 0.998988 standard
1.19052 1.0 standard
2.27592 0.13952 standard
2.28445 0.14083 standard
2.29397 0.194894 standard
2.3026 0.192775 standard
2.38592 0.193765 standard
2.39514 0.194621 standard
2.40407 0.140823 standard
2.4132 0.138813 standard
4.11861 0.0225732 standard
4.12623 0.0768572 standard
4.13488 0.135669 standard
4.14261 0.134711 standard
4.15129 0.0761839 standard
4.15887 0.0225792 standard
1.18341 0.996733 standard
1.19013 1.0 standard
2.27751 0.142475 standard
2.28515 0.143911 standard
2.29358 0.192018 standard
2.30121 0.190896 standard
2.38731 0.190864 standard
2.39544 0.191732 standard
2.40338 0.143778 standard
2.41151 0.142475 standard
4.12089 0.0225973 standard
4.12761 0.0766552 standard
4.13535 0.137153 standard
4.14213 0.137147 standard
4.14987 0.0766552 standard
4.15659 0.0225973 standard
1.18358 0.999066 standard
1.18993 1.0 standard
2.2782 0.142885 standard
2.28544 0.145105 standard
2.29348 0.190672 standard
2.30072 0.189635 standard
2.3879 0.189514 standard
2.39564 0.190498 standard
2.40318 0.144199 standard
2.41081 0.143724 standard
4.12179 0.0225742 standard
4.12821 0.0773118 standard
4.13556 0.134741 standard
4.14194 0.135313 standard
4.14927 0.0772878 standard
4.1557 0.0225712 standard
1.18378 1.0 standard
1.18973 1.0 standard
2.2788 0.144669 standard
2.28572 0.145582 standard
2.29328 0.189511 standard
2.30012 0.188432 standard
2.3884 0.188312 standard
2.39574 0.189293 standard
2.40288 0.145556 standard
2.41022 0.144758 standard
4.12268 0.0225982 standard
4.12869 0.0763475 standard
4.13563 0.134742 standard
4.1418 0.138716 standard
4.14879 0.0763158 standard
4.1548 0.0225932 standard
1.18408 1.0 standard
1.18951 0.994696 standard
2.27989 0.146773 standard
2.28614 0.148096 standard
2.29308 0.187642 standard
2.29923 0.18609 standard
2.38929 0.186386 standard
2.39604 0.187392 standard
2.40248 0.148059 standard
2.40913 0.14671 standard
4.12407 0.0225722 standard
4.12958 0.076402 standard
4.13592 0.131224 standard
4.1415 0.135553 standard
4.14783 0.0760879 standard
4.15332 0.0225932 standard
1.18448 0.999913 standard
1.18904 1.0 standard
2.28148 0.149838 standard
2.28673 0.151083 standard
2.29259 0.184435 standard
2.29794 0.183431 standard
2.39078 0.182689 standard
2.39643 0.18442 standard
2.40189 0.151068 standard
2.40754 0.149682 standard
4.12635 0.0225843 standard
4.131 0.0763147 standard
4.13638 0.137904 standard
4.14108 0.13231 standard
4.14642 0.0762018 standard
4.15113 0.0225452 standard
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