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)

2-Hydroxyisocaproic-acid

Simulation outputs:

InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01963
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
pKa 4.26StrongestAcidic(HMDB00746)
pKa -3.8StrongestBasic(HMDB00746)
Note 1 higher field

Sample description:

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

Spin System Matrix

10 11 12 18 13 14 15 16 17 19
10 0.911 -12.5 -12.5 7.134 0 0 0 0 0 0
11 0 0.911 -12.5 7.134 0 0 0 0 0 0
12 0 0 0.911 7.134 0 0 0 0 0 0
18 0 0 0 1.726 7.134 7.134 7.134 6.064 4.35 0
13 0 0 0 0 0.915 -12.5 -12.5 0 0 0
14 0 0 0 0 0 0.915 -12.5 0 0 0
15 0 0 0 0 0 0 0.915 0 0 0
16 0 0 0 0 0 0 0 1.49 -13.909 3.924
17 0 0 0 0 0 0 0 0 1.518 9.574
19 0 0 0 0 0 0 0 0 0 4.032

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
0.971848 standard
1.0 standard
0.999209 standard
0.972674 standard
0.0191617 standard
0.0360258 standard
0.0395295 standard
0.139687 standard
0.286354 standard
0.186078 standard
0.176859 standard
0.144127 standard
0.144535 standard
0.0224618 standard
0.0309019 standard
0.0279478 standard
0.00418478 standard
0.0204274 standard
0.0282126 standard
0.0521716 standard
0.0652034 standard
0.0705951 standard
0.0831584 standard
0.0651721 standard
0.0860505 standard
0.0843512 standard
0.0667482 standard
0.0655408 standard
0.0676935 standard
0.0634813 standard
0.0484681 standard
0.032896 standard
0.0276802 standard
0.01884 standard
0.00380565 standard
0.00301508 standard
0.18533 standard
0.189882 standard
0.190524 standard
0.18526 standard
0.00301308 standard
0.999621 standard
1.0 standard
0.0413471 standard
0.0971461 standard
0.111633 standard
0.272172 standard
0.137784 standard
0.346535 standard
0.0478062 standard
0.0375111 standard
0.031243 standard
0.0222201 standard
0.0257471 standard
0.0209891 standard
0.00998313 standard
0.00835613 standard
0.00787412 standard
0.00229012 standard
0.0108721 standard
0.0879433 standard
0.0820281 standard
0.161732 standard
0.102537 standard
0.00565913 standard
0.00420012 standard
0.9998 standard
1.0 standard
0.0114851 standard
0.123219 standard
0.27726 standard
0.144511 standard
0.278817 standard
0.106122 standard
0.0554131 standard
0.0376252 standard
0.0305741 standard
0.0220301 standard
0.022217 standard
0.00848112 standard
0.00221013 standard
0.00560412 standard
0.00666412 standard
0.121018 standard
0.177662 standard
0.112067 standard
0.00590112 standard
0.00458212 standard
0.999915 standard
1.00001 standard
0.00684113 standard
0.00621012 standard
0.131348 standard
0.293512 standard
0.125475 standard
0.267285 standard
0.0459734 standard
0.0970755 standard
0.0420971 standard
0.048526 standard
0.043498 standard
0.032714 standard
0.02331 standard
0.0174471 standard
0.00918913 standard
0.00224812 standard
0.00475513 standard
0.00604212 standard
0.12471 standard
0.187735 standard
0.115726 standard
0.00582912 standard
0.999946 standard
1.00001 standard
0.00624112 standard
0.00629212 standard
0.138907 standard
0.289929 standard
0.127086 standard
0.244799 standard
0.0892475 standard
0.041543 standard
0.0499453 standard
0.0407642 standard
0.0342324 standard
0.0241101 standard
0.0175761 standard
0.009503 standard
0.00226513 standard
0.00479512 standard
0.00597913 standard
0.123151 standard
0.184239 standard
0.117513 standard
0.00581613 standard
0.999953 standard
1.0 standard
0.00321813 standard
0.00317912 standard
0.00554913 standard
0.00557213 standard
0.145209 standard
0.289069 standard
0.128533 standard
0.231758 standard
0.0446734 standard
0.045417 standard
0.0823469 standard
0.041946 standard
0.048418 standard
0.0409351 standard
0.0349891 standard
0.0244662 standard
0.017791 standard
0.00966138 standard
0.00226212 standard
0.00482412 standard
0.00598012 standard
0.127014 standard
0.181432 standard
0.120228 standard
0.00586125 standard
0.999992 standard
1.0 standard
0.00110213 standard
0.00174713 standard
0.00312313 standard
0.011406 standard
0.169307 standard
0.326933 standard
0.128406 standard
0.148463 standard
0.143404 standard
0.009958 standard
0.00949813 standard
0.0135544 standard
0.0125791 standard
0.0164332 standard
0.023905 standard
0.0383793 standard
0.051265 standard
0.0688461 standard
0.0434619 standard
0.061403 standard
0.046624 standard
0.0366891 standard
0.0466713 standard
0.0314618 standard
0.0222022 standard
0.01233 standard
0.00262125 standard
0.00557213 standard
0.135865 standard
0.150713 standard
0.151612 standard
0.135838 standard
0.00562825 standard
0.994227 standard
0.999836 standard
1.00003 standard
0.994076 standard
0.00681038 standard
0.0204865 standard
0.150421 standard
0.156449 standard
0.306481 standard
0.161437 standard
0.167942 standard
0.135067 standard
0.0111493 standard
0.0181803 standard
0.0154266 standard
0.00402402 standard
0.0176239 standard
0.0280196 standard
0.0443046 standard
0.0605675 standard
0.0744684 standard
0.0527081 standard
0.0736329 standard
0.0723572 standard
0.05543 standard
0.0493782 standard
0.0567288 standard
0.039003 standard
0.0268911 standard
0.015236 standard
0.00314522 standard
0.00506804 standard
0.157681 standard
0.164592 standard
0.165779 standard
0.15768 standard
0.00508413 standard
0.982986 standard
0.999743 standard
1.00001 standard
0.982717 standard
0.0127592 standard
0.0290043 standard
0.0363678 standard
0.143272 standard
0.16588 standard
0.245215 standard
0.194245 standard
0.23743 standard
0.139335 standard
0.0164863 standard
0.0249469 standard
0.0217954 standard
0.00407028 standard
0.019358 standard
0.0314257 standard
0.0492034 standard
0.0625673 standard
0.0671088 standard
0.079955 standard
0.0603152 standard
0.081649 standard
0.0802891 standard
0.0623722 standard
0.059141 standard
0.0636324 standard
0.0606404 standard
0.0448011 standard
0.030563 standard
0.0174481 standard
0.00355113 standard
0.00419062 standard
0.174981 standard
0.180548 standard
0.18054 standard
0.174981 standard
0.00418875 standard
0.971911 standard
1.00001 standard
0.999289 standard
0.972659 standard
0.0191708 standard
0.0360359 standard
0.0395326 standard
0.139685 standard
0.286334 standard
0.186057 standard
0.176838 standard
0.144123 standard
0.144542 standard
0.0224931 standard
0.0309453 standard
0.0279368 standard
0.00418424 standard
0.0204294 standard
0.0282171 standard
0.0521791 standard
0.0652126 standard
0.0706213 standard
0.0831753 standard
0.0651991 standard
0.0860667 standard
0.0843678 standard
0.0667747 standard
0.0655614 standard
0.0677138 standard
0.0634898 standard
0.0484768 standard
0.0329164 standard
0.0276844 standard
0.0188433 standard
0.00380613 standard
0.00301408 standard
0.185344 standard
0.189893 standard
0.190535 standard
0.185274 standard
0.00301108 standard
0.960867 standard
1.00007 standard
0.999986 standard
0.960954 standard
0.0252497 standard
0.0418298 standard
0.0442401 standard
0.136842 standard
0.29331 standard
0.270192 standard
0.132447 standard
0.14829 standard
0.0288576 standard
0.0361996 standard
0.0334228 standard
0.00426331 standard
0.0210511 standard
0.0289804 standard
0.0538825 standard
0.0671441 standard
0.072916 standard
0.0847597 standard
0.0681144 standard
0.0890646 standard
0.0873799 standard
0.0693025 standard
0.0696562 standard
0.070458 standard
0.0656574 standard
0.0507178 standard
0.0343813 standard
0.0285367 standard
0.0196968 standard
0.00396027 standard
0.191316 standard
0.195773 standard
0.196452 standard
0.191404 standard
0.946969 standard
1.00045 standard
1.00039 standard
0.947036 standard
0.0306863 standard
0.0468549 standard
0.040534 standard
0.047902 standard
0.133178 standard
0.166016 standard
0.185632 standard
0.166914 standard
0.163072 standard
0.158326 standard
0.128088 standard
0.151589 standard
0.0345004 standard
0.0410739 standard
0.0379221 standard
0.00429158 standard
0.0213373 standard
0.0291056 standard
0.0547587 standard
0.0675642 standard
0.0741242 standard
0.0854746 standard
0.0698484 standard
0.0907567 standard
0.0888148 standard
0.0710442 standard
0.0720982 standard
0.0715415 standard
0.0663164 standard
0.0519307 standard
0.0286786 standard
0.0201593 standard
0.00404347 standard
0.194112 standard
0.198612 standard
0.1986 standard
0.194112 standard
0.938054 standard
0.999881 standard
1.0 standard
0.937925 standard
0.033128 standard
0.0491771 standard
0.0432498 standard
0.0491852 standard
0.131563 standard
0.159643 standard
0.174373 standard
0.188554 standard
0.187404 standard
0.147636 standard
0.126065 standard
0.152512 standard
0.0370297 standard
0.0429136 standard
0.0398452 standard
0.00429011 standard
0.0213544 standard
0.0289071 standard
0.0547463 standard
0.0673419 standard
0.0736157 standard
0.0849545 standard
0.0706242 standard
0.0897722 standard
0.0873747 standard
0.0705085 standard
0.07322 standard
0.0720602 standard
0.0661281 standard
0.0523584 standard
0.0286301 standard
0.0202723 standard
0.00405316 standard
0.194463 standard
0.198991 standard
0.19898 standard
0.194462 standard
0.927949 standard
1.00002 standard
0.999714 standard
0.928284 standard
0.0353013 standard
0.0505291 standard
0.0448333 standard
0.0506147 standard
0.129557 standard
0.152106 standard
0.165016 standard
0.248249 standard
0.140801 standard
0.12362 standard
0.153509 standard
0.03926 standard
0.0445947 standard
0.0415744 standard
0.00426939 standard
0.0213106 standard
0.0288017 standard
0.0547469 standard
0.0670013 standard
0.0738455 standard
0.0848513 standard
0.0699667 standard
0.0892315 standard
0.0874028 standard
0.0709739 standard
0.0731119 standard
0.0715332 standard
0.0659073 standard
0.052271 standard
0.0284247 standard
0.0202814 standard
0.00405849 standard
0.19393 standard
0.198158 standard
0.198147 standard
0.193929 standard
0.903127 standard
1.00011 standard
0.999582 standard
0.903728 standard
0.0389476 standard
0.0531303 standard
0.0481972 standard
0.0527004 standard
0.124569 standard
0.142407 standard
0.152555 standard
0.137717 standard
0.137217 standard
0.131843 standard
0.119287 standard
0.153056 standard
0.0430265 standard
0.0470903 standard
0.0443088 standard
0.00419227 standard
0.0209816 standard
0.0280666 standard
0.0539587 standard
0.0654677 standard
0.0724907 standard
0.0823995 standard
0.0702027 standard
0.0878706 standard
0.0860267 standard
0.0704012 standard
0.0751155 standard
0.0714116 standard
0.0647615 standard
0.0519841 standard
0.0278596 standard
0.0200999 standard
0.00400823 standard
0.191219 standard
0.195591 standard
0.195582 standard
0.191219 standard
0.887832 standard
1.00001 standard
1.0 standard
0.887841 standard
0.0403447 standard
0.0535708 standard
0.0485688 standard
0.0534834 standard
0.121851 standard
0.139355 standard
0.148101 standard
0.126614 standard
0.126337 standard
0.127946 standard
0.1167 standard
0.151459 standard
0.0444301 standard
0.0479572 standard
0.045302 standard
0.00413443 standard
0.0207223 standard
0.0277453 standard
0.0533399 standard
0.064457 standard
0.0713455 standard
0.0805556 standard
0.0680466 standard
0.0864174 standard
0.0857854 standard
0.0699993 standard
0.0735977 standard
0.0696224 standard
0.063816 standard
0.0511776 standard
0.0273651 standard
0.0198761 standard
0.00397441 standard
0.188891 standard
0.193095 standard
0.193068 standard
0.18889 standard
0.869219 standard
0.99971 standard
1.00007 standard
0.868783 standard
0.0414582 standard
0.0544172 standard
0.0498164 standard
0.0538937 standard
0.118674 standard
0.133725 standard
0.141978 standard
0.119938 standard
0.119273 standard
0.123289 standard
0.113855 standard
0.149183 standard
0.0455373 standard
0.0483702 standard
0.0457874 standard
0.00406235 standard
0.020332 standard
0.0270247 standard
0.0522158 standard
0.0631842 standard
0.0695124 standard
0.0785572 standard
0.0687118 standard
0.0855997 standard
0.0847617 standard
0.0683143 standard
0.0735917 standard
0.0695552 standard
0.062546 standard
0.0506976 standard
0.026926 standard
0.0195799 standard
0.00389723 standard
0.185299 standard
0.189386 standard
0.189657 standard
0.185661 standard
0.819395 standard
1.00111 standard
1.00078 standard
0.819849 standard
0.042203 standard
0.0539849 standard
0.0503236 standard
0.052841 standard
0.110384 standard
0.125093 standard
0.131803 standard
0.109158 standard
0.109629 standard
0.113739 standard
0.107378 standard
0.143573 standard
0.0458603 standard
0.0481791 standard
0.045269 standard
0.00382941 standard
0.0192164 standard
0.0261568 standard
0.0495204 standard
0.0608368 standard
0.0672982 standard
0.0746825 standard
0.0651118 standard
0.0820567 standard
0.0820543 standard
0.0657447 standard
0.071916 standard
0.0667036 standard
0.0606088 standard
0.0486224 standard
0.026047 standard
0.0188412 standard
0.00375342 standard
0.17528 standard
0.179066 standard
0.179045 standard
0.175279 standard
0.635558 standard
1.0 standard
0.63527 standard
0.0376764 standard
0.0464738 standard
0.0439789 standard
0.044763 standard
0.0848048 standard
0.0951304 standard
0.0986141 standard
0.082787 standard
0.0825571 standard
0.0852791 standard
0.0827266 standard
0.114667 standard
0.0401194 standard
0.041114 standard
0.0389394 standard
0.00296233 standard
0.0149113 standard
0.019955 standard
0.0385454 standard
0.0464126 standard
0.0518725 standard
0.0570575 standard
0.0508329 standard
0.0628116 standard
0.0630596 standard
0.0516341 standard
0.0564513 standard
0.0513043 standard
0.0463314 standard
0.0382479 standard
0.0198093 standard
0.0148357 standard
0.00295238 standard
0.136434 standard
0.13925 standard
0.139249 standard
0.136434 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