Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-carnitine

Simulation outputs:

InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02189
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
pKa 3.8
Note 1 21,22?23,24

Sample description:

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

Spin System Matrix

12 13 14 15 16 17 18 19 20 23 24 25 21 22
12 3.215 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0
13 0 3.215 -12.5 0 0 0 0 0 0 0 0 0 0 0
14 0 0 3.215 0 0 0 0 0 0 0 0 0 0 0
15 0 0 0 3.215 -12.5 -12.5 0 0 0 0 0 0 0 0
16 0 0 0 0 3.215 -12.5 0 0 0 0 0 0 0 0
17 0 0 0 0 0 3.215 0 0 0 0 0 0 0 0
18 0 0 0 0 0 0 3.215 -12.5 -12.5 0 0 0 0 0
19 0 0 0 0 0 0 0 3.215 -12.5 0 0 0 0 0
20 0 0 0 0 0 0 0 0 3.215 0 0 0 0 0
23 0 0 0 0 0 0 0 0 0 3.412 -13.979 3.293 0 0
24 0 0 0 0 0 0 0 0 0 0 3.427 8.087 0 0
25 0 0 0 0 0 0 0 0 0 0 0 4.555 5.238 5.916
21 0 0 0 0 0 0 0 0 0 0 0 0 2.406 -14.997
22 0 0 0 0 0 0 0 0 0 0 0 0 0 2.444

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.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
2.37249 0.00937378 standard
2.38584 0.0105704 standard
2.40998 0.052175 standard
2.42451 0.0858201 standard
2.44013 0.0511957 standard
2.46305 0.0101541 standard
2.47763 0.00973948 standard
3.21502 1.0 standard
3.37699 0.00271 standard
3.38862 0.00688116 standard
3.41194 0.110793 standard
3.42351 0.070835 standard
3.42869 0.0672642 standard
3.46391 0.00522656 standard
4.52712 0.00899378 standard
4.54095 0.0249771 standard
4.55512 0.034166 standard
4.5693 0.0249771 standard
4.58313 0.00899367 standard
2.35393 0.109376 standard
2.49121 0.124275 standard
3.21506 1.0 standard
3.33796 0.153291 standard
3.48363 0.140083 standard
3.82596 0.00526512 standard
4.07819 0.00302813 standard
4.29302 0.0134821 standard
4.43079 0.0344131 standard
4.56975 0.0413151 standard
4.70911 0.0246061 standard
4.84777 0.00690212 standard
2.37776 0.110947 standard
2.46984 0.120737 standard
3.21503 1.0 standard
3.3693 0.122367 standard
3.46373 0.129551 standard
3.69453 0.00426113 standard
4.23639 0.00158213 standard
4.37565 0.0115701 standard
4.46839 0.0334981 standard
4.56162 0.0429293 standard
4.65486 0.0265391 standard
4.74765 0.007445 standard
2.38965 0.11047 standard
2.45884 0.117035 standard
2.64742 0.00268112 standard
3.21502 1.0 standard
3.38235 0.116683 standard
3.45308 0.123464 standard
3.62758 0.00382713 standard
4.31534 0.00123812 standard
4.41889 0.0107541 standard
4.48865 0.032459 standard
4.55872 0.0432011 standard
4.62877 0.0274752 standard
4.6985 0.00777613 standard
2.39362 0.10989 standard
2.45511 0.114849 standard
2.62342 0.00258712 standard
3.21502 1.0 standard
3.38659 0.115674 standard
3.44947 0.121049 standard
3.60527 0.00371812 standard
4.34133 0.00116513 standard
4.43357 0.0105041 standard
4.49561 0.031796 standard
4.55795 0.0431795 standard
4.62024 0.0278614 standard
4.68233 0.00789413 standard
2.24602 0.00204112 standard
2.30533 0.00375812 standard
2.39675 0.108805 standard
2.45214 0.112015 standard
2.60408 0.00266413 standard
3.21502 1.0 standard
3.38993 0.114953 standard
3.44654 0.118737 standard
3.58721 0.00361813 standard
4.36265 0.00107513 standard
4.44542 0.010285 standard
4.50124 0.0312751 standard
4.55736 0.0430126 standard
4.61347 0.0284281 standard
4.66924 0.00799012 standard
2.33171 0.00402925 standard
2.35909 0.00561025 standard
2.40806 0.0764893 standard
2.41408 0.0788931 standard
2.43425 0.0747547 standard
2.44258 0.0714808 standard
2.48962 0.00521625 standard
2.51848 0.00448825 standard
3.21502 1.0 standard
3.36196 0.00654912 standard
3.40472 0.114903 standard
3.43296 0.10104 standard
3.50499 0.00368812 standard
4.49956 0.00925004 standard
4.52744 0.0287611 standard
4.55556 0.0404172 standard
4.58374 0.0279431 standard
4.61156 0.008721 standard
2.35933 0.00671102 standard
2.37727 0.00810216 standard
2.4094 0.0584388 standard
2.42267 0.0765991 standard
2.42612 0.0760468 standard
2.44083 0.0567993 standard
2.47161 0.00765902 standard
2.49088 0.00715225 standard
3.21502 1.0 standard
3.37972 0.00621725 standard
3.40956 0.114076 standard
3.42691 0.0823163 standard
3.42955 0.081129 standard
3.47754 0.00441712 standard
4.51794 0.00916906 standard
4.53641 0.0268337 standard
4.55522 0.0371721 standard
4.57408 0.026253 standard
4.5926 0.00880608 standard
2.37249 0.00937065 standard
2.38584 0.0105684 standard
2.40998 0.0521813 standard
2.42451 0.0858351 standard
2.44013 0.0512007 standard
2.46315 0.0101461 standard
2.47763 0.00974148 standard
3.21502 1.0 standard
3.37699 0.002715 standard
3.38852 0.00686316 standard
3.41194 0.1108 standard
3.42351 0.070847 standard
3.42869 0.067275 standard
3.4639 0.00522635 standard
4.52712 0.00899478 standard
4.54095 0.0249811 standard
4.55512 0.034171 standard
4.5693 0.0249811 standard
4.58312 0.00899457 standard
2.38011 0.0117698 standard
2.39068 0.012806 standard
2.41005 0.048776 standard
2.42068 0.0520265 standard
2.42832 0.0520743 standard
2.44005 0.0479367 standard
2.45831 0.0124253 standard
2.47 0.0120406 standard
3.21502 1.0 standard
3.3848 0.00342022 standard
3.39376 0.00774513 standard
3.41347 0.101124 standard
3.42161 0.0665333 standard
3.42773 0.0607076 standard
3.44154 0.00497204 standard
3.4558 0.00630024 standard
4.53264 0.00893801 standard
4.54377 0.02367 standard
4.55508 0.031777 standard
4.56638 0.02367 standard
4.57751 0.00893782 standard
2.38496 0.0137796 standard
2.39375 0.014686 standard
2.40995 0.0462599 standard
2.41874 0.0468682 standard
2.43036 0.0468102 standard
2.44016 0.0455242 standard
2.45535 0.0143441 standard
2.46515 0.0139615 standard
3.21502 1.0 standard
3.38995 0.00437867 standard
3.39718 0.00871228 standard
3.41509 0.0851415 standard
3.42031 0.0656332 standard
3.42711 0.056492 standard
3.43858 0.005794 standard
3.45046 0.00738807 standard
4.53639 0.00898625 standard
4.54559 0.0225725 standard
4.55502 0.030061 standard
4.56444 0.0227181 standard
4.57376 0.00895414 standard
2.38833 0.0154598 standard
2.39583 0.0162662 standard
2.40974 0.044331 standard
2.41725 0.0443417 standard
2.43195 0.0442458 standard
2.44026 0.0437078 standard
2.45337 0.015958 standard
2.46168 0.0155826 standard
3.21502 1.0 standard
3.39356 0.00547214 standard
3.39963 0.00971313 standard
3.41377 0.0703594 standard
3.41657 0.0785558 standard
3.41924 0.0694693 standard
3.42675 0.0535528 standard
3.43644 0.00676234 standard
3.4467 0.00846296 standard
4.53906 0.009024 standard
4.54694 0.0218598 standard
4.55503 0.028738 standard
4.56311 0.0218598 standard
4.57099 0.009024 standard
2.38961 0.0161899 standard
2.39663 0.0169632 standard
2.40954 0.0435128 standard
2.41655 0.0434012 standard
2.43255 0.0432631 standard
2.44036 0.0429005 standard
2.45257 0.016654 standard
2.46039 0.0162717 standard
3.21502 1.0 standard
3.39504 0.00608 standard
3.40052 0.0102092 standard
3.41376 0.0658712 standard
3.41732 0.0811648 standard
3.42656 0.0524507 standard
3.43547 0.0073039 standard
3.44521 0.00898186 standard
4.54015 0.00905501 standard
4.54741 0.0215009 standard
4.55493 0.0282151 standard
4.56249 0.0215172 standard
4.56991 0.00903504 standard
2.3907 0.0168437 standard
2.39732 0.0175813 standard
2.40944 0.0427534 standard
2.41606 0.0425723 standard
2.43314 0.0424453 standard
2.44046 0.0422034 standard
2.45188 0.017305 standard
2.4592 0.0169147 standard
3.21502 1.0 standard
3.39622 0.00663754 standard
3.4014 0.0107027 standard
3.41381 0.0629332 standard
3.41797 0.0885739 standard
3.42646 0.0514308 standard
3.43481 0.00781008 standard
3.44393 0.00949678 standard
4.54103 0.00904723 standard
4.54793 0.0211635 standard
4.55493 0.0276501 standard
4.56205 0.0213626 standard
4.56902 0.00903423 standard
2.39258 0.018028 standard
2.39841 0.0186995 standard
2.40924 0.0415203 standard
2.41507 0.0412649 standard
2.43423 0.0411118 standard
2.44066 0.0410223 standard
2.45089 0.0184431 standard
2.45732 0.0180558 standard
3.21502 1.0 standard
3.39828 0.0078697 standard
3.40268 0.011685 standard
3.41386 0.0590095 standard
3.41813 0.101065 standard
3.42627 0.0496794 standard
3.43355 0.00888888 standard
3.44175 0.0104807 standard
4.54261 0.00907096 standard
4.54879 0.020854 standard
4.55503 0.026994 standard
4.56126 0.020854 standard
4.56744 0.00907096 standard
2.39328 0.0185341 standard
2.39881 0.0191755 standard
2.40914 0.0409592 standard
2.41467 0.0406899 standard
2.43463 0.0405117 standard
2.44076 0.0404751 standard
2.45039 0.0189191 standard
2.45663 0.0185147 standard
3.21502 1.0 standard
3.39917 0.00847545 standard
3.40327 0.012174 standard
3.41384 0.0573223 standard
3.4182 0.0964857 standard
3.42617 0.0489674 standard
3.43307 0.00940106 standard
3.44085 0.0109497 standard
4.5432 0.00904581 standard
4.54907 0.02063 standard
4.55081 0.0183693 standard
4.55504 0.0264878 standard
4.56092 0.020865 standard
4.56675 0.0090934 standard
2.39397 0.0190141 standard
2.3992 0.0196307 standard
2.40904 0.0404692 standard
2.41427 0.0401891 standard
2.43503 0.0399817 standard
2.44086 0.039988 standard
2.45 0.0193771 standard
2.45593 0.0189667 standard
3.21502 1.0 standard
3.39986 0.00903596 standard
3.40377 0.0126281 standard
3.41384 0.0560587 standard
3.41821 0.0873807 standard
3.42608 0.0482896 standard
3.43258 0.00992509 standard
3.44006 0.0113986 standard
4.54379 0.00907338 standard
4.54939 0.0204057 standard
4.55104 0.0184293 standard
4.55505 0.0262437 standard
4.55873 0.0184181 standard
4.56062 0.0205117 standard
4.56616 0.00911984 standard
2.39516 0.0198633 standard
2.3999 0.0204428 standard
2.40884 0.0395971 standard
2.41358 0.0393031 standard
2.43572 0.0390447 standard
2.44106 0.0391128 standard
2.4494 0.0201991 standard
2.45474 0.0197918 standard
3.21502 1.0 standard
3.40114 0.0101579 standard
3.40466 0.0135174 standard
3.41382 0.0538831 standard
3.41749 0.0622002 standard
3.41909 0.0627604 standard
3.42598 0.0471027 standard
3.4319 0.0109112 standard
3.43868 0.0122696 standard
4.54478 0.0090717 standard
4.54987 0.020578 standard
4.55176 0.018488 standard
4.55372 0.0234074 standard
4.55504 0.0257342 standard
4.55637 0.023893 standard
4.56012 0.0201436 standard
4.56517 0.00912755 standard
2.39694 0.0212477 standard
2.40089 0.0217702 standard
2.40844 0.0381606 standard
2.41249 0.0378548 standard
2.43691 0.0376549 standard
2.44136 0.0378019 standard
2.44841 0.0215052 standard
2.45296 0.0210858 standard
3.21502 1.0 standard
3.40302 0.0122953 standard
3.40584 0.0151604 standard
3.41382 0.0511249 standard
3.41665 0.0510712 standard
3.42002 0.0507677 standard
3.42588 0.0451007 standard
3.43072 0.0128276 standard
3.43669 0.0137955 standard
4.54636 0.00913908 standard
4.55068 0.0200094 standard
4.55362 0.0230732 standard
4.55506 0.0251363 standard
4.55627 0.0235423 standard
4.55927 0.0200377 standard
4.56359 0.00914319 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks