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)

L-methionine-methylsulfonium-iodide

Simulation outputs:

InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01632
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
Note 1 dont' like the iodide in structrue and name
Note 2 qm

Sample description:

Compound Type Concentration
(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide 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 20 21 18 19 22
12 2.961 -12.5 -12.5 0 0 0 0 0 0 0 0
13 0 2.961 -12.5 0 0 0 0 0 0 0 0
14 0 0 2.961 0 0 0 0 0 0 0 0
15 0 0 0 2.961 -12.5 -12.5 0 0 0 0 0
16 0 0 0 0 2.961 -12.5 0 0 0 0 0
17 0 0 0 0 0 2.961 0 0 0 0 0
20 0 0 0 0 0 0 3.437 -13.041 6.144 9.63 0
21 0 0 0 0 0 0 0 3.519 10.675 5.349 0
18 0 0 0 0 0 0 0 0 2.35 -14.304 6.845
19 0 0 0 0 0 0 0 0 0 2.364 6.089
22 0 0 0 0 0 0 0 0 0 0 3.84

Spectra

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

Help

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PPM Amplitude Peak Type
0.00184412 standard
0.004403 standard
0.0294163 standard
0.070383 standard
0.078101 standard
0.0392593 standard
0.00455512 standard
0.00155013 standard
1.0 standard
0.0124141 standard
0.023499 standard
0.0293732 standard
0.0207551 standard
0.039956 standard
0.026505 standard
0.0270721 standard
0.0323882 standard
0.032502 standard
0.0201042 standard
0.028148 standard
0.0196622 standard
0.0118511 standard
0.0371742 standard
0.0693097 standard
0.0371782 standard
0.0220701 standard
0.0615471 standard
0.0760141 standard
0.058103 standard
1.0 standard
0.102018 standard
0.083194 standard
0.083692 standard
0.0713241 standard
0.0328191 standard
0.0259401 standard
0.0684873 standard
0.0426541 standard
0.0734481 standard
0.0487912 standard
1.0 standard
0.088853 standard
0.0807053 standard
0.046263 standard
0.046745 standard
0.070868 standard
0.0338351 standard
0.0286111 standard
0.0709083 standard
0.0738721 standard
0.0459223 standard
1.0 standard
0.00752512 standard
0.0740914 standard
0.070942 standard
0.074939 standard
0.0443713 standard
0.0407051 standard
0.043959 standard
0.0703694 standard
0.034331 standard
0.029476 standard
0.071629 standard
0.074453 standard
0.045068 standard
1.0 standard
0.00671812 standard
0.065423 standard
0.069732 standard
0.072279 standard
0.0438532 standard
0.0390041 standard
0.0421011 standard
0.0701011 standard
0.0345313 standard
0.0301631 standard
0.071946 standard
0.0752493 standard
0.0444334 standard
1.0 standard
0.00644512 standard
0.055908 standard
0.0586733 standard
0.068768 standard
0.0705041 standard
0.0439514 standard
0.037754 standard
0.00620413 standard
0.0412335 standard
0.070049 standard
0.0350584 standard
0.0330797 standard
0.0773542 standard
0.0856596 standard
0.042662 standard
1.0 standard
0.00871025 standard
0.0158512 standard
0.0360694 standard
0.086389 standard
0.0737161 standard
0.0196521 standard
0.0314546 standard
0.0148382 standard
0.00752225 standard
0.0383606 standard
0.0695589 standard
0.0363391 standard
0.00159713 standard
0.00402212 standard
0.0321401 standard
0.0745374 standard
0.0821712 standard
0.040783 standard
1.0 standard
0.0108601 standard
0.020883 standard
0.0314992 standard
0.0486816 standard
0.049263 standard
0.0388611 standard
0.0386412 standard
0.0194891 standard
0.0290481 standard
0.0187728 standard
0.010174 standard
0.037225 standard
0.0691218 standard
0.037195 standard
0.00184512 standard
0.004394 standard
0.0294284 standard
0.070594 standard
0.078108 standard
0.0392623 standard
0.00454337 standard
0.00154513 standard
1.0 standard
0.0124134 standard
0.0234988 standard
0.0293782 standard
0.0207601 standard
0.039965 standard
0.026509 standard
0.0270761 standard
0.0323962 standard
0.03251 standard
0.0201081 standard
0.028152 standard
0.0196641 standard
0.0118501 standard
0.0371771 standard
0.0693127 standard
0.0371801 standard
0.00215025 standard
0.00506433 standard
0.0259742 standard
0.02795 standard
0.0675803 standard
0.0728081 standard
0.0363295 standard
0.004799 standard
0.00173513 standard
1.0 standard
0.0132485 standard
0.0248486 standard
0.0280368 standard
0.021331 standard
0.0356403 standard
0.02429 standard
0.0242134 standard
0.0292044 standard
0.0294178 standard
0.0209439 standard
0.0277706 standard
0.0197173 standard
0.0131924 standard
0.0370817 standard
0.0690191 standard
0.0371144 standard
0.00245413 standard
0.0056272 standard
0.0242824 standard
0.027342 standard
0.0495719 standard
0.0644001 standard
0.0682725 standard
0.032769 standard
0.00537535 standard
0.002 standard
1.0 standard
0.014022 standard
0.0244348 standard
0.0274374 standard
0.0217482 standard
0.0323634 standard
0.0321328 standard
0.0231999 standard
0.00195512 standard
0.0231873 standard
0.027366 standard
0.028264 standard
0.0216001 standard
0.0272792 standard
0.0200254 standard
0.018979 standard
0.0139744 standard
0.0371235 standard
0.0688133 standard
0.0371362 standard
0.00276725 standard
0.00618828 standard
0.023031 standard
0.0280775 standard
0.0456164 standard
0.0588869 standard
0.0469924 standard
0.0633424 standard
0.0291543 standard
0.0278456 standard
0.00592104 standard
0.00229803 standard
1.0 standard
0.0146122 standard
0.0240059 standard
0.0270881 standard
0.0222154 standard
0.0305736 standard
0.0301701 standard
0.0224952 standard
0.0224906 standard
0.0261935 standard
0.0274284 standard
0.0222185 standard
0.0270365 standard
0.0201457 standard
0.0187131 standard
0.0145804 standard
0.037081 standard
0.0685004 standard
0.0371125 standard
0.00291301 standard
0.00646645 standard
0.0225614 standard
0.0447771 standard
0.0562304 standard
0.0492923 standard
0.0600774 standard
0.0482869 standard
0.0283466 standard
0.0264436 standard
0.00620603 standard
0.00245216 standard
1.0 standard
0.0148445 standard
0.0236044 standard
0.0269991 standard
0.0225087 standard
0.029783 standard
0.0292794 standard
0.0222273 standard
0.0222511 standard
0.0256486 standard
0.0270192 standard
0.0224511 standard
0.0269206 standard
0.0202823 standard
0.018686 standard
0.0148386 standard
0.037142 standard
0.0684618 standard
0.0371591 standard
0.00307001 standard
0.0067646 standard
0.0222214 standard
0.044216 standard
0.0540505 standard
0.0502983 standard
0.0572439 standard
0.046517 standard
0.028086 standard
0.0256078 standard
0.00650009 standard
0.002607 standard
1.0 standard
0.0150524 standard
0.0233851 standard
0.0268291 standard
0.0226014 standard
0.0290954 standard
0.0284868 standard
0.0219924 standard
0.0220202 standard
0.0252345 standard
0.0267128 standard
0.0225676 standard
0.0267523 standard
0.0203976 standard
0.0186331 standard
0.0150578 standard
0.0371086 standard
0.0683294 standard
0.0371087 standard
0.0033675 standard
0.00729003 standard
0.0216219 standard
0.0459976 standard
0.051894 standard
0.0481745 standard
0.0535021 standard
0.0449062 standard
0.0246285 standard
0.00703531 standard
0.00292117 standard
1.0 standard
0.0154206 standard
0.0229511 standard
0.0264867 standard
0.0226864 standard
0.0283165 standard
0.0275715 standard
0.0215735 standard
0.0216112 standard
0.024587 standard
0.0263494 standard
0.022956 standard
0.0266244 standard
0.0206541 standard
0.0185736 standard
0.015421 standard
0.0371029 standard
0.0680205 standard
0.0370814 standard
0.0035079 standard
0.00755801 standard
0.0213801 standard
0.0483908 standard
0.0377741 standard
0.053574 standard
0.0533264 standard
0.0448157 standard
0.0240932 standard
0.00728832 standard
0.00308503 standard
1.0 standard
0.0155676 standard
0.022082 standard
0.0227392 standard
0.0264455 standard
0.0229274 standard
0.02792 standard
0.0270518 standard
0.0214145 standard
0.0214605 standard
0.0242401 standard
0.0260934 standard
0.023292 standard
0.0266972 standard
0.020696 standard
0.0185734 standard
0.0155801 standard
0.037105 standard
0.0679919 standard
0.0371048 standard
0.00365457 standard
0.0078183 standard
0.0213211 standard
0.049757 standard
0.0356281 standard
0.055539 standard
0.0553389 standard
0.045721 standard
0.0238547 standard
0.00756556 standard
0.00323303 standard
1.0 standard
0.0157026 standard
0.0218087 standard
0.0226039 standard
0.0264855 standard
0.0231057 standard
0.0275967 standard
0.0267665 standard
0.0212544 standard
0.0213144 standard
0.0240057 standard
0.0259586 standard
0.0233233 standard
0.0266263 standard
0.0209196 standard
0.0185863 standard
0.0157444 standard
0.0370665 standard
0.0679442 standard
0.0370422 standard
0.00393206 standard
0.0082812 standard
0.0209949 standard
0.0477192 standard
0.0344532 standard
0.0565197 standard
0.0573943 standard
0.0346483 standard
0.0494778 standard
0.0234461 standard
0.00808005 standard
0.00355552 standard
1.0 standard
0.0159397 standard
0.0213294 standard
0.0223606 standard
0.0262994 standard
0.0232204 standard
0.0271823 standard
0.0262015 standard
0.0210218 standard
0.0211061 standard
0.0235951 standard
0.025794 standard
0.023544 standard
0.0265246 standard
0.0212791 standard
0.0186219 standard
0.0159905 standard
0.0370514 standard
0.0677569 standard
0.0370504 standard
0.00444065 standard
0.00916777 standard
0.0206198 standard
0.0361272 standard
0.0403842 standard
0.0588507 standard
0.0445 standard
0.0233048 standard
0.00899167 standard
0.00413905 standard
1.0 standard
0.0163391 standard
0.0211289 standard
0.0223343 standard
0.0261477 standard
0.023559 standard
0.0263171 standard
0.0251393 standard
0.0206298 standard
0.0207203 standard
0.0229887 standard
0.0255331 standard
0.024139 standard
0.0265161 standard
0.0215972 standard
0.018698 standard
0.0164092 standard
0.0370346 standard
0.0670984 standard
0.037005 standard
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