Guided Ideographic Spin System Model Optimization

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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)

Butanol

Simulation outputs:

InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01737
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Note 1 None

Sample description:

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

Spin System Matrix

6 7 8 9 10 11 12 13 14
6 0.89 -12.5 -12.5 7.382 7.382 0 0 0 0
7 0 0.89 -12.5 7.382 7.382 0 0 0 0
8 0 0 0.89 7.382 7.382 0 0 0 0
9 0 0 0 1.335 -12.4 10.717 9.143 0 0
10 0 0 0 0 1.335 2.645 7.673 0 0
11 0 0 0 0 0 1.513 -12.4 5.257 8.193
12 0 0 0 0 0 0 1.513 4.357 8.739
13 0 0 0 0 0 0 0 3.594 -12.4
14 0 0 0 0 0 0 0 0 3.594

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
1.0 standard
0.00114913 standard
0.002825 standard
0.0141271 standard
0.0154823 standard
0.062216 standard
0.128318 standard
0.145848 standard
0.0884506 standard
0.0241765 standard
0.00386204 standard
0.00156 standard
0.001413 standard
0.00291525 standard
0.0521986 standard
0.117165 standard
0.153901 standard
0.118569 standard
0.0404741 standard
0.00426513 standard
0.00147013 standard
0.00097525 standard
0.00403113 standard
0.170716 standard
0.344649 standard
0.167152 standard
0.00403668 standard
1.0 standard
0.064045 standard
0.127211 standard
0.252016 standard
0.297643 standard
0.117733 standard
0.0758361 standard
0.039884 standard
0.0128151 standard
0.00248313 standard
0.00199913 standard
0.00157713 standard
0.00148513 standard
0.00586412 standard
0.129136 standard
0.231581 standard
0.00580212 standard
1.0 standard
0.0252211 standard
0.018268 standard
0.0535231 standard
0.113723 standard
0.218289 standard
0.220716 standard
0.196201 standard
0.122493 standard
0.0717411 standard
0.0339082 standard
0.0135431 standard
0.00195713 standard
0.00128112 standard
0.00172612 standard
0.00123312 standard
0.152256 standard
0.25838 standard
0.110794 standard
0.00540712 standard
1.0 standard
0.0118001 standard
0.0175981 standard
0.0201311 standard
0.042872 standard
0.0417701 standard
0.0849321 standard
0.208697 standard
0.170587 standard
0.155764 standard
0.146543 standard
0.123338 standard
0.080059 standard
0.03719 standard
0.0250313 standard
0.0167183 standard
0.00200013 standard
0.00141612 standard
0.00147513 standard
0.00126312 standard
0.00161712 standard
0.00481412 standard
0.166256 standard
0.25581 standard
0.117874 standard
1.0 standard
0.00939112 standard
0.0164372 standard
0.0207371 standard
0.039729 standard
0.039554 standard
0.077795 standard
0.174708 standard
0.167649 standard
0.164979 standard
0.143011 standard
0.129593 standard
0.076893 standard
0.039761 standard
0.024197 standard
0.0180051 standard
0.00218013 standard
0.00131613 standard
0.00144912 standard
0.00127513 standard
0.00443112 standard
0.178418 standard
0.264358 standard
0.123824 standard
0.00458612 standard
1.0 standard
0.00536412 standard
0.00875113 standard
0.0155891 standard
0.0226181 standard
0.0387333 standard
0.040701 standard
0.0762942 standard
0.120746 standard
0.156249 standard
0.15463 standard
0.147133 standard
0.0997221 standard
0.125211 standard
0.069034 standard
0.0703444 standard
0.0438183 standard
0.023635 standard
0.0185691 standard
0.00226313 standard
0.00123112 standard
0.00139012 standard
0.00110413 standard
0.00455712 standard
0.18137 standard
0.267998 standard
0.125709 standard
0.00392112 standard
1.0 standard
0.00139112 standard
0.00274012 standard
0.0103815 standard
0.0136011 standard
0.0446662 standard
0.0371784 standard
0.100044 standard
0.136524 standard
0.0775675 standard
0.0923295 standard
0.0390684 standard
0.0542118 standard
0.120761 standard
0.13242 standard
0.093314 standard
0.0292004 standard
0.0266492 standard
0.00322413 standard
0.00125413 standard
0.001288 standard
0.000983125 standard
0.00411525 standard
0.182682 standard
0.339162 standard
0.161731 standard
0.00380925 standard
1.0 standard
0.00119713 standard
0.00272713 standard
0.0120576 standard
0.0142395 standard
0.0555424 standard
0.0455264 standard
0.117841 standard
0.142276 standard
0.0913511 standard
0.0265672 standard
0.00568012 standard
0.00503725 standard
0.0537327 standard
0.112939 standard
0.149501 standard
0.108965 standard
0.0338204 standard
0.00353704 standard
0.001342 standard
0.00095 standard
0.00414012 standard
0.178618 standard
0.356033 standard
0.1711 standard
0.00413804 standard
1.0 standard
0.00115725 standard
0.00277 standard
0.0133071 standard
0.0149065 standard
0.0599162 standard
0.124741 standard
0.14477 standard
0.0898408 standard
0.0250613 standard
0.00419725 standard
0.00187013 standard
0.00136213 standard
0.00174625 standard
0.00336725 standard
0.0528811 standard
0.114693 standard
0.153776 standard
0.115559 standard
0.0375973 standard
0.00400104 standard
0.00142413 standard
0.000946125 standard
0.00408133 standard
0.174064 standard
0.349441 standard
0.168783 standard
0.00408833 standard
1.0 standard
0.00114813 standard
0.00281613 standard
0.0142538 standard
0.0155586 standard
0.062677 standard
0.128877 standard
0.145965 standard
0.0884164 standard
0.0241756 standard
0.00386438 standard
0.00155912 standard
0.00141113 standard
0.00291504 standard
0.0521917 standard
0.117141 standard
0.153878 standard
0.118556 standard
0.040462 standard
0.00426204 standard
0.001471 standard
0.000975125 standard
0.00402825 standard
0.17112 standard
0.344639 standard
0.167137 standard
0.00403745 standard
1.0 standard
0.00114725 standard
0.00285613 standard
0.0150393 standard
0.0160559 standard
0.0650757 standard
0.132338 standard
0.146932 standard
0.0875718 standard
0.0236167 standard
0.00370038 standard
0.00143738 standard
0.001279 standard
0.00273104 standard
0.0525721 standard
0.118499 standard
0.153352 standard
0.120129 standard
0.0427426 standard
0.00442923 standard
0.00151913 standard
0.000976 standard
0.00400356 standard
0.16899 standard
0.341472 standard
0.167079 standard
0.0040071 standard
1.0 standard
0.00114904 standard
0.00289 standard
0.0165019 standard
0.0666875 standard
0.134642 standard
0.147757 standard
0.0872218 standard
0.0233079 standard
0.00359656 standard
0.001378 standard
0.001195 standard
0.002512 standard
0.0520201 standard
0.118302 standard
0.151807 standard
0.121855 standard
0.0436574 standard
0.00455723 standard
0.00097825 standard
0.00397541 standard
0.168691 standard
0.338951 standard
0.165997 standard
0.00398128 standard
1.0 standard
0.00115004 standard
0.00289912 standard
0.0166388 standard
0.0673342 standard
0.135311 standard
0.147529 standard
0.086426 standard
0.0228799 standard
0.00352802 standard
0.001356 standard
0.001174 standard
0.00243704 standard
0.0520439 standard
0.119732 standard
0.152799 standard
0.121186 standard
0.0442782 standard
0.00460488 standard
0.000977042 standard
0.00398016 standard
0.16831 standard
0.337902 standard
0.165463 standard
0.00398416 standard
1.0 standard
0.00114913 standard
0.00290208 standard
0.0167595 standard
0.0677071 standard
0.135885 standard
0.147705 standard
0.0861131 standard
0.0226474 standard
0.00347706 standard
0.00133802 standard
0.00115512 standard
0.00240102 standard
0.052191 standard
0.119834 standard
0.151897 standard
0.122022 standard
0.0442503 standard
0.00465816 standard
0.000982 standard
0.00397105 standard
0.166776 standard
0.33725 standard
0.165193 standard
0.00397402 standard
1.0 standard
0.0011515 standard
0.00292063 standard
0.0171663 standard
0.0694584 standard
0.137601 standard
0.147923 standard
0.0857988 standard
0.0225345 standard
0.00345045 standard
0.00131703 standard
0.00109125 standard
0.00231812 standard
0.0522338 standard
0.121518 standard
0.151462 standard
0.122101 standard
0.0455514 standard
0.00476103 standard
0.000986125 standard
0.00396004 standard
0.168798 standard
0.335483 standard
0.165444 standard
0.00395705 standard
1.0 standard
0.00115463 standard
0.00293925 standard
0.0172981 standard
0.0700352 standard
0.138229 standard
0.147923 standard
0.0852404 standard
0.0222625 standard
0.00340504 standard
0.00130423 standard
0.00108813 standard
0.00228945 standard
0.0520577 standard
0.120224 standard
0.152127 standard
0.123072 standard
0.0455724 standard
0.004782 standard
0.000991 standard
0.00394316 standard
0.167697 standard
0.335032 standard
0.164038 standard
0.00394329 standard
1.0 standard
0.00115822 standard
0.00296087 standard
0.0172751 standard
0.0699281 standard
0.138055 standard
0.147745 standard
0.0852083 standard
0.0222883 standard
0.00342417 standard
0.00130145 standard
0.00107804 standard
0.00227363 standard
0.0517914 standard
0.119557 standard
0.150634 standard
0.123337 standard
0.0462749 standard
0.00484333 standard
0.00099 standard
0.00393933 standard
0.166333 standard
0.334583 standard
0.166374 standard
0.00395233 standard
1.0 standard
0.00116122 standard
0.00298056 standard
0.0176032 standard
0.0714946 standard
0.139703 standard
0.147762 standard
0.0841625 standard
0.0218235 standard
0.00340125 standard
0.00129045 standard
0.00106904 standard
0.002228 standard
0.0515594 standard
0.122077 standard
0.151883 standard
0.125148 standard
0.0470177 standard
0.00490845 standard
0.000993042 standard
0.00393298 standard
0.168206 standard
0.334003 standard
0.164148 standard
0.00392607 standard
1.0 standard
0.00116012 standard
0.00297123 standard
0.0182946 standard
0.0739061 standard
0.142362 standard
0.149226 standard
0.0845227 standard
0.0218141 standard
0.0033412 standard
0.0012711 standard
0.00105412 standard
0.00219016 standard
0.0515894 standard
0.12168 standard
0.150956 standard
0.124728 standard
0.0468501 standard
0.000998225 standard
0.00392089 standard
0.16455 standard
0.331744 standard
0.164649 standard
0.00393189 standard
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