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

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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) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00653
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
pKa 4.70
Note 1 None

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 13 11 12
8 1.186 -12.5 -12.5 6.26 0 0
9 0 1.187 -12.5 6.26 0 0
10 0 0 1.187 6.26 0 0
13 0 0 0 4.139 6.445 7.255
11 0 0 0 0 2.289 -14.345
12 0 0 0 0 0 2.4

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.
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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
1.18061 1.0 standard
1.19313 0.99469 standard
2.2663 0.128184 standard
2.2792 0.130011 standard
2.29497 0.214578 standard
2.30796 0.213231 standard
2.38037 0.213579 standard
2.39485 0.213672 standard
2.40903 0.129358 standard
2.42351 0.128651 standard
4.10681 0.0228297 standard
4.11944 0.091907 standard
4.1322 0.154219 standard
4.14635 0.153363 standard
4.15905 0.0919425 standard
4.17176 0.0228187 standard
1.1071 0.893677 standard
1.26257 1.0 standard
2.06203 0.0141802 standard
2.24727 0.391527 standard
2.2635 0.395116 standard
2.42553 0.588546 standard
2.79 0.012131 standard
3.75011 0.030984 standard
3.9106 0.096622 standard
4.07141 0.156141 standard
4.23396 0.138962 standard
4.39539 0.0678371 standard
4.5576 0.015931 standard
1.13395 0.936366 standard
1.23796 1.0 standard
2.03435 0.0145482 standard
2.14881 0.0218054 standard
2.27369 0.338438 standard
2.29787 0.342045 standard
2.38808 0.383817 standard
2.41131 0.381075 standard
2.537 0.01731 standard
2.6507 0.0205052 standard
3.87565 0.0275896 standard
3.98299 0.0943782 standard
4.09161 0.166776 standard
4.19868 0.155121 standard
4.30761 0.0751055 standard
4.41559 0.0177191 standard
1.14732 0.957633 standard
1.22543 1.0 standard
2.10618 0.0232853 standard
2.19079 0.0308833 standard
2.28551 0.311232 standard
2.3161 0.316197 standard
2.37003 0.338614 standard
2.40253 0.333859 standard
2.49529 0.0262604 standard
2.58184 0.0299985 standard
3.94011 0.0261357 standard
4.0203 0.0937461 standard
4.1024 0.166446 standard
4.18269 0.160491 standard
4.26502 0.0787401 standard
4.34549 0.0187547 standard
1.15176 0.965311 standard
1.22122 1.00004 standard
2.12955 0.0281846 standard
2.20436 0.0356387 standard
2.28895 0.303003 standard
2.32256 0.310124 standard
2.36368 0.328362 standard
2.39984 0.321918 standard
2.48186 0.0310774 standard
2.55921 0.0349931 standard
3.96183 0.0256867 standard
4.03301 0.093225 standard
4.1061 0.166277 standard
4.17763 0.159841 standard
4.25092 0.080243 standard
4.3222 0.0191316 standard
1.1553 0.972794 standard
1.21782 1.00001 standard
2.14798 0.0333091 standard
2.21502 0.040444 standard
2.29143 0.296778 standard
2.32802 0.307807 standard
2.35833 0.321937 standard
2.39784 0.313064 standard
2.47134 0.0358863 standard
2.54128 0.0401303 standard
3.97928 0.0253537 standard
4.04313 0.091186 standard
4.10904 0.164712 standard
4.17365 0.158732 standard
4.23953 0.0834243 standard
4.30365 0.0194827 standard
1.17116 0.999835 standard
1.20245 1.00005 standard
2.22604 0.0763311 standard
2.25877 0.0805871 standard
2.29775 0.260186 standard
2.33048 0.261499 standard
2.35678 0.262706 standard
2.39256 0.259378 standard
2.42856 0.0778773 standard
2.46427 0.0794921 standard
4.05861 0.0228816 standard
4.0903 0.0896859 standard
4.12252 0.154238 standard
4.15697 0.154471 standard
4.18911 0.0900731 standard
4.22095 0.0220057 standard
1.17644 1.0 standard
1.19727 1.0 standard
2.24924 0.101729 standard
2.27086 0.10469 standard
2.29705 0.236781 standard
2.31867 0.234845 standard
2.36906 0.236134 standard
2.3931 0.23469 standard
2.41686 0.103132 standard
2.44097 0.103211 standard
4.08529 0.0225277 standard
4.10644 0.0909412 standard
4.12774 0.152874 standard
4.15106 0.153246 standard
4.17238 0.0902991 standard
4.19358 0.0225217 standard
1.17905 0.999239 standard
1.19469 1.0 standard
2.26005 0.117419 standard
2.27622 0.119638 standard
2.29596 0.222769 standard
2.31212 0.221185 standard
2.376 0.221851 standard
2.39405 0.221484 standard
2.41181 0.118686 standard
2.42986 0.118255 standard
4.09868 0.0226427 standard
4.11458 0.0913321 standard
4.13049 0.152433 standard
4.14812 0.154054 standard
4.16407 0.0912311 standard
4.17989 0.0226517 standard
1.18061 1.0 standard
1.19313 0.995716 standard
2.2663 0.128198 standard
2.2792 0.130023 standard
2.29497 0.214567 standard
2.30796 0.213221 standard
2.38037 0.213569 standard
2.39485 0.213662 standard
2.40903 0.129371 standard
2.42351 0.128664 standard
4.10681 0.0228287 standard
4.11944 0.091903 standard
4.1322 0.154205 standard
4.14635 0.153348 standard
4.15905 0.0919383 standard
4.17176 0.0228177 standard
1.18167 0.993025 standard
1.19211 1.0 standard
2.27037 0.136184 standard
2.28108 0.13777 standard
2.29427 0.209531 standard
2.30498 0.208338 standard
2.38344 0.208443 standard
2.39554 0.208808 standard
2.40734 0.137295 standard
2.41944 0.136423 standard
4.11216 0.0230197 standard
4.12271 0.0930377 standard
4.1333 0.15497 standard
4.14511 0.155914 standard
4.15571 0.0927729 standard
4.16631 0.0230107 standard
1.18239 1.0 standard
1.19132 0.993749 standard
2.27315 0.142453 standard
2.28237 0.143893 standard
2.29368 0.206309 standard
2.3029 0.205204 standard
2.38562 0.205194 standard
2.39604 0.205737 standard
2.40615 0.143551 standard
2.41647 0.142581 standard
4.11603 0.0232297 standard
4.12506 0.0935865 standard
4.13415 0.156204 standard
4.14426 0.155729 standard
4.15336 0.093738 standard
4.16244 0.0232137 standard
1.18269 1.0 standard
1.19102 0.993352 standard
2.27424 0.145153 standard
2.28286 0.146549 standard
2.29338 0.205185 standard
2.30201 0.204105 standard
2.38661 0.204091 standard
2.39623 0.2047 standard
2.40566 0.146235 standard
2.41538 0.145214 standard
4.11752 0.0233237 standard
4.12598 0.0935022 standard
4.13445 0.156161 standard
4.14393 0.155886 standard
4.15242 0.0938419 standard
4.16085 0.0233327 standard
1.18299 1.0 standard
1.19082 1.0 standard
2.27523 0.147751 standard
2.28326 0.149085 standard
2.29318 0.204216 standard
2.30121 0.203173 standard
2.38741 0.20309 standard
2.39643 0.203738 standard
2.40536 0.148787 standard
2.41439 0.147768 standard
4.11891 0.0234397 standard
4.12682 0.0952529 standard
4.13477 0.159366 standard
4.14361 0.158607 standard
4.15158 0.094441 standard
4.15947 0.0234457 standard
1.18339 1.0 standard
1.19032 0.992472 standard
2.27682 0.15214 standard
2.28396 0.153404 standard
2.29278 0.202979 standard
2.29992 0.201974 standard
2.3887 0.201796 standard
2.39683 0.202564 standard
2.40467 0.153193 standard
2.4127 0.152091 standard
4.12119 0.0236557 standard
4.1282 0.0955691 standard
4.13526 0.159865 standard
4.14311 0.159865 standard
4.15017 0.0955691 standard
4.15719 0.0236557 standard
1.18358 1.0 standard
1.19021 0.988456 standard
2.27751 0.154137 standard
2.28425 0.15538 standard
2.29259 0.202558 standard
2.29943 0.201554 standard
2.38929 0.201423 standard
2.39693 0.202221 standard
2.40437 0.155162 standard
2.41201 0.154042 standard
4.12208 0.0237517 standard
4.12875 0.0943792 standard
4.13546 0.160358 standard
4.14292 0.159179 standard
4.1496 0.0951909 standard
4.15629 0.0237447 standard
1.18378 1.0 standard
1.19003 1.0 standard
2.2781 0.155943 standard
2.28455 0.157163 standard
2.29249 0.20225 standard
2.29893 0.201266 standard
2.38979 0.201087 standard
2.39703 0.201894 standard
2.40417 0.156952 standard
2.41141 0.155845 standard
4.12297 0.0238588 standard
4.12929 0.0960254 standard
4.13565 0.160487 standard
4.14272 0.160487 standard
4.14908 0.0960254 standard
4.1554 0.0238588 standard
1.18405 0.985665 standard
1.18973 1.0 standard
2.2791 0.159306 standard
2.28495 0.160482 standard
2.29219 0.201873 standard
2.29804 0.20091 standard
2.39068 0.200667 standard
2.39733 0.201549 standard
2.40377 0.160335 standard
2.41032 0.159183 standard
4.12446 0.0240698 standard
4.13018 0.0966463 standard
4.13595 0.161948 standard
4.1424 0.162759 standard
4.14819 0.0966177 standard
4.15391 0.0240658 standard
1.18448 1.0 standard
1.18934 0.9919 standard
2.28068 0.164989 standard
2.28564 0.166146 standard
2.29169 0.201768 standard
2.29665 0.200798 standard
2.39217 0.20055 standard
2.39772 0.20151 standard
2.40318 0.166003 standard
2.40873 0.164803 standard
4.12664 0.0244007 standard
4.13154 0.0987142 standard
4.13645 0.163422 standard
4.14191 0.165087 standard
4.14681 0.096875 standard
4.15163 0.0244408 standard
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