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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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

(+-)-Acetylcarnitine

Simulation outputs:

InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01554
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
pKa 4.09StrongestAcidic(DrugBankDB08842)
pKa -7StrongestBasic(DrugBankDB08842)
Note 1 Oscar Li

Sample description:

Compound Type Concentration
1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI) Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
15 2.039 0 -12.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16 0 2.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17 0 0 2.039 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 0 3.334 0 -12.4 0 0 0 0 0 0 0 0 1.33 1.33 0
19 0 0 0 0 3.334 0 0 0 0 0 0 0 0 0 1.33 1.33 0
20 0 0 0 0 0 3.334 0 0 0 0 0 0 0 0 1.33 1.33 0
21 0 0 0 0 0 0 3.334 0 -12.4 0 0 0 0 0 1.33 1.33 0
22 0 0 0 0 0 0 0 3.334 0 0 0 0 0 0 1.33 1.33 0
23 0 0 0 0 0 0 0 0 3.334 0 0 0 0 0 1.33 1.33 0
24 0 0 0 0 0 0 0 0 0 3.334 -12.4 0 0 0 1.33 1.33 0
25 0 0 0 0 0 0 0 0 0 0 3.334 0 0 0 1.33 1.33 0
26 0 0 0 0 0 0 0 0 0 0 0 3.334 0 0 1.33 1.33 0
27 0 0 0 0 0 0 0 0 0 0 0 0 2.724 -12.4 1.33 1.33 6.9
28 0 0 0 0 0 0 0 0 0 0 0 0 0 2.74 1.33 1.33 6.9
29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.532 -12.4 5.49
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.536 5.49
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.579

Spectra

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

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PPM Amplitude Peak Type
2.12962 0.333345 standard
2.4647 0.0153937 standard
2.48394 0.0158994 standard
2.50326 0.0270411 standard
2.52248 0.026883 standard
2.60577 0.0274308 standard
2.61936 0.0278199 standard
2.64433 0.0162119 standard
2.65793 0.0156313 standard
3.18437 1.0 standard
3.58037 0.034785 standard
3.61637 0.0463504 standard
3.81769 0.0239204 standard
3.83992 0.0245992 standard
3.85372 0.0190178 standard
3.87598 0.0180074 standard
5.56697 0.0115085 standard
5.58153 0.0160402 standard
5.58724 0.0207352 standard
5.60165 0.0208341 standard
5.60736 0.0160603 standard
5.62193 0.0115095 standard
2.12962 0.334892 standard
2.48357 0.0633141 standard
2.64202 0.087525 standard
3.18437 1.0 standard
3.67311 0.0887401 standard
3.8455 0.0435911 standard
4.20505 0.00874313 standard
5.0033 0.00119212 standard
5.17985 0.00186112 standard
5.33934 0.0103811 standard
5.37773 0.0104411 standard
5.5156 0.0228551 standard
5.69036 0.0200091 standard
5.83299 0.00758412 standard
5.87088 0.00703413 standard
6.20871 0.000523125 standard
2.12962 0.333983 standard
2.34927 0.00635812 standard
2.48793 0.0481231 standard
2.52741 0.0509071 standard
2.61499 0.0690111 standard
2.78519 0.00688513 standard
2.88706 0.00613712 standard
3.18437 1.0 standard
3.43427 0.0156791 standard
3.674 0.0667141 standard
3.83697 0.0374791 standard
3.94815 0.00595413 standard
4.0771 0.0102731 standard
5.14742 0.000612125 standard
5.26604 0.000981125 standard
5.42901 0.0110581 standard
5.54128 0.0249401 standard
5.65684 0.0228771 standard
5.76862 0.00867912 standard
2.12962 0.333655 standard
2.30216 0.00671513 standard
2.39519 0.00612813 standard
2.49636 0.0416961 standard
2.5473 0.047619 standard
2.58758 0.05401 standard
2.61747 0.0502571 standard
2.73897 0.00695412 standard
2.81247 0.00532613 standard
3.18437 1.0 standard
3.48064 0.017474 standard
3.65898 0.061369 standard
3.73375 0.037401 standard
3.83454 0.034199 standard
3.91334 0.00819912 standard
4.01471 0.0116611 standard
5.21308 0.000358125 standard
5.30949 0.000541125 standard
5.46561 0.0117081 standard
5.55636 0.0242411 standard
5.63735 0.022647 standard
5.72885 0.00967112 standard
2.12962 0.333583 standard
2.32705 0.00658113 standard
2.40948 0.00645013 standard
2.49899 0.039727 standard
2.55488 0.0495764 standard
2.57922 0.053073 standard
2.61641 0.04597 standard
2.7241 0.00729312 standard
2.78867 0.00558813 standard
3.18437 1.0 standard
3.49596 0.0189441 standard
3.65503 0.060568 standard
3.74304 0.0347674 standard
3.83412 0.033025 standard
3.90263 0.00923612 standard
3.99423 0.012248 standard
5.4787 0.0119571 standard
5.56122 0.0236571 standard
5.63145 0.0225392 standard
5.71466 0.0101411 standard
2.12962 0.333534 standard
2.34639 0.00682812 standard
2.42078 0.00688113 standard
2.5009 0.0382581 standard
2.57046 0.0578941 standard
2.61541 0.0432031 standard
2.71249 0.00771512 standard
2.77012 0.00592113 standard
3.18437 1.0 standard
3.50797 0.0204211 standard
3.65154 0.059591 standard
3.75094 0.033178 standard
3.83402 0.0321151 standard
3.89454 0.0102 standard
3.97816 0.012801 standard
5.48941 0.0118681 standard
5.56469 0.0232002 standard
5.62698 0.0223671 standard
5.70306 0.0103801 standard
2.12962 0.333382 standard
2.42822 0.0111985 standard
2.46625 0.011448 standard
2.50547 0.0316896 standard
2.54342 0.032734 standard
2.58704 0.0328885 standard
2.61465 0.033057 standard
2.66416 0.0119771 standard
2.69188 0.0108941 standard
3.18437 1.0 standard
3.55848 0.0294094 standard
3.63055 0.0518815 standard
3.79261 0.0266885 standard
3.83642 0.027493 standard
3.86452 0.0156723 standard
3.90848 0.0160366 standard
5.54019 0.0117596 standard
5.57977 0.0212784 standard
5.60936 0.021175 standard
5.6494 0.0112274 standard
2.12962 0.333355 standard
2.453 0.0138237 standard
2.4786 0.0142498 standard
2.50446 0.0287102 standard
2.53001 0.0287977 standard
2.59904 0.0292352 standard
2.61726 0.0296792 standard
2.65048 0.0146225 standard
2.66872 0.0138792 standard
3.18437 1.0 standard
3.57334 0.0329257 standard
3.62143 0.0482389 standard
3.80904 0.025015 standard
3.83853 0.0254418 standard
3.85697 0.0180371 standard
3.88658 0.0171655 standard
5.55797 0.0115013 standard
5.57769 0.0162461 standard
5.5849 0.0208921 standard
5.60427 0.0208958 standard
5.61144 0.01625 standard
5.63113 0.0115063 standard
2.12962 0.333345 standard
2.4647 0.0153927 standard
2.48394 0.0158984 standard
2.50326 0.0270441 standard
2.52248 0.0268858 standard
2.60577 0.027433 standard
2.61936 0.0278229 standard
2.64433 0.016212 standard
2.65793 0.0156303 standard
3.18437 1.0 standard
3.58037 0.0347829 standard
3.61637 0.0463524 standard
3.81769 0.0239225 standard
3.83992 0.0246012 standard
3.85372 0.0190186 standard
3.87598 0.0180064 standard
5.56696 0.0115092 standard
5.58153 0.0160432 standard
5.58725 0.0207381 standard
5.60165 0.020814 standard
5.60744 0.0159918 standard
5.62193 0.0115145 standard
2.12962 0.333341 standard
2.47144 0.0164207 standard
2.4868 0.0169603 standard
2.50227 0.025975 standard
2.51772 0.0257019 standard
2.61002 0.0263068 standard
2.62086 0.0266577 standard
2.64086 0.0172554 standard
2.65169 0.0167611 standard
3.18437 1.0 standard
3.58444 0.0359279 standard
3.6133 0.0451503 standard
3.82304 0.0232584 standard
3.84091 0.0240826 standard
3.85185 0.0196382 standard
3.86973 0.0185465 standard
5.57241 0.0115068 standard
5.58394 0.0158591 standard
5.58873 0.0207702 standard
5.60017 0.0206762 standard
5.60489 0.0159213 standard
5.61644 0.0115118 standard
2.12962 0.333339 standard
2.4758 0.0171197 standard
2.48868 0.0176802 standard
2.50157 0.025266 standard
2.51435 0.0249279 standard
2.61299 0.025561 standard
2.62195 0.0258848 standard
2.63867 0.0179604 standard
2.64773 0.0175183 standard
3.18437 1.0 standard
3.58707 0.036682 standard
3.61112 0.0443768 standard
3.82671 0.0228414 standard
3.8416 0.0237488 standard
3.85067 0.020035 standard
3.86557 0.0189024 standard
5.57606 0.0115093 standard
5.58567 0.015897 standard
5.58961 0.0206395 standard
5.59919 0.0207877 standard
5.60312 0.015926 standard
5.61274 0.0115113 standard
2.12962 0.333337 standard
2.47887 0.0176398 standard
2.48987 0.0182021 standard
2.50098 0.024732 standard
2.51197 0.0243549 standard
2.61517 0.0250048 standard
2.62285 0.0253136 standard
2.63718 0.0185057 standard
2.64486 0.0180986 standard
3.18437 1.0 standard
3.58895 0.037217 standard
3.60958 0.043845 standard
3.82929 0.0225395 standard
3.84209 0.0234909 standard
3.84988 0.0202999 standard
3.8627 0.0191564 standard
5.57868 0.0115194 standard
5.58685 0.0158071 standard
5.59031 0.0206318 standard
5.59849 0.0206318 standard
5.60195 0.0158071 standard
5.61012 0.0115194 standard
2.12962 0.333337 standard
2.48006 0.0178467 standard
2.49037 0.0184181 standard
2.50068 0.024521 standard
2.51098 0.0241228 standard
2.61606 0.0247735 standard
2.62325 0.0250784 standard
2.63658 0.0187158 standard
2.64377 0.0183184 standard
3.18437 1.0 standard
3.5897 0.0374072 standard
3.60894 0.043593 standard
3.83038 0.0224244 standard
3.84229 0.0233849 standard
3.84959 0.0204036 standard
3.86151 0.0192644 standard
5.57967 0.011505 standard
5.58739 0.0158934 standard
5.59055 0.0207816 standard
5.59819 0.0205945 standard
5.60137 0.0158688 standard
5.60903 0.0115171 standard
2.12962 0.333336 standard
2.48115 0.0180267 standard
2.49086 0.0186091 standard
2.50048 0.024347 standard
2.51009 0.0239319 standard
2.61675 0.0245522 standard
2.62355 0.0248522 standard
2.63608 0.0188827 standard
2.64288 0.0184972 standard
3.18437 1.0 standard
3.59034 0.037623 standard
3.60839 0.04343 standard
3.83127 0.0223154 standard
3.84249 0.023303 standard
3.84929 0.0205087 standard
3.86051 0.0193524 standard
5.58066 0.0115272 standard
5.58778 0.0158009 standard
5.59082 0.0207422 standard
5.59799 0.0205905 standard
5.60094 0.015883 standard
5.60814 0.011515 standard
2.12962 0.333336 standard
2.48293 0.0183518 standard
2.49146 0.0189231 standard
2.50008 0.02403 standard
2.5086 0.0236019 standard
2.61814 0.0242818 standard
2.62405 0.0245687 standard
2.63529 0.0192361 standard
2.6412 0.0188759 standard
3.18437 1.0 standard
3.59143 0.03794 standard
3.60745 0.0430626 standard
3.83286 0.0221474 standard
3.84278 0.0231349 standard
3.8489 0.0206444 standard
3.85883 0.0195104 standard
5.58214 0.011507 standard
5.58852 0.0157574 standard
5.59125 0.020872 standard
5.59754 0.0206505 standard
5.60029 0.0157164 standard
5.60666 0.011504 standard
2.12962 0.333335 standard
2.48363 0.0184767 standard
2.49176 0.0190561 standard
2.49989 0.023895 standard
2.50801 0.0234519 standard
2.61863 0.0240881 standard
2.62435 0.0243801 standard
2.63489 0.0193369 standard
2.64061 0.0189734 standard
3.18437 1.0 standard
3.59183 0.038072 standard
3.60705 0.042919 standard
3.83355 0.0220734 standard
3.84298 0.0230972 standard
3.8487 0.0207406 standard
3.85814 0.0195754 standard
5.58278 0.0115064 standard
5.5888 0.0157866 standard
5.59137 0.0207933 standard
5.59738 0.0206181 standard
5.59987 0.0158886 standard
5.60596 0.0115042 standard
2.12962 0.333335 standard
2.48432 0.0185938 standard
2.49205 0.0191721 standard
2.49979 0.023772 standard
2.50751 0.0233238 standard
2.61913 0.0239663 standard
2.62455 0.0242542 standard
2.63459 0.0194589 standard
2.64001 0.0191025 standard
3.18437 1.0 standard
3.59227 0.038145 standard
3.6067 0.042848 standard
3.83415 0.0220124 standard
3.84308 0.0230472 standard
3.8485 0.0208086 standard
3.85744 0.0196384 standard
5.58333 0.011507 standard
5.58909 0.0158541 standard
5.59149 0.0207594 standard
5.59721 0.0207594 standard
5.59961 0.0158565 standard
5.60537 0.011507 standard
2.12962 0.333335 standard
2.48541 0.0187987 standard
2.49245 0.0193761 standard
2.49949 0.023563 standard
2.50652 0.0231028 standard
2.62002 0.0237483 standard
2.62494 0.0240332 standard
2.6341 0.0197083 standard
2.63892 0.0193669 standard
3.18437 1.0 standard
3.59292 0.038398 standard
3.60611 0.042631 standard
3.83514 0.0218974 standard
3.84328 0.0229462 standard
3.84821 0.0209106 standard
3.85635 0.0197384 standard
5.58432 0.0115039 standard
5.58956 0.0158118 standard
5.59175 0.0206981 standard
5.59695 0.0206981 standard
5.59914 0.0158118 standard
5.60438 0.0115039 standard
2.12962 0.333334 standard
2.4872 0.0191248 standard
2.49314 0.0197241 standard
2.49899 0.023269 standard
2.50494 0.0227718 standard
2.6214 0.0234324 standard
2.62554 0.0237172 standard
2.6332 0.0199698 standard
2.63744 0.0196272 standard
3.18437 1.0 standard
3.59401 0.038723 standard
3.60512 0.042308 standard
3.83672 0.0217294 standard
3.84357 0.0227631 standard
3.84781 0.021035 standard
3.85467 0.0199014 standard
5.5859 0.0115182 standard
5.59029 0.0157622 standard
5.59218 0.0208752 standard
5.59652 0.0208752 standard
5.59841 0.0157622 standard
5.6028 0.0115182 standard
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