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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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Methylvaleric-acid

Simulation outputs:

InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01129
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Note 1 None

Sample description:

Compound Type Concentration
4-methylvaleric acid Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 19 12 13 14 15 16 17 18
9 0.911 -12.5 -12.5 6.424 0 0 0 0 0 0 0
10 0 0.911 -12.5 6.424 0 0 0 0 0 0 0
11 0 0 0.911 6.424 0 0 0 0 0 0 0
19 0 0 0 1.603 6.424 6.424 6.424 6.591 6.591 0 0
12 0 0 0 0 0.911 -12.5 -12.5 0 0 0 0
13 0 0 0 0 0 0.911 -12.5 0 0 0 0
14 0 0 0 0 0 0 0.911 0 0 0 0
15 0 0 0 0 0 0 0 1.542 -12.4 7.937 7.937
16 0 0 0 0 0 0 0 0 1.542 7.937 7.937
17 0 0 0 0 0 0 0 0 0 2.359 -12.4
18 0 0 0 0 0 0 0 0 0 0 2.359

Spectra

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

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PPM Amplitude Peak Type
1.00022 standard
1.00022 standard
0.0436344 standard
0.111715 standard
0.13253 standard
0.0649852 standard
0.024382 standard
0.0499582 standard
0.0400067 standard
0.0242277 standard
0.015976 standard
0.00563968 standard
0.00143312 standard
0.115861 standard
0.220187 standard
0.112388 standard
0.99867 standard
1.0 standard
0.0322711 standard
0.0670121 standard
0.170087 standard
0.139021 standard
0.0336981 standard
0.0351961 standard
0.0889781 standard
0.0952861 standard
0.162646 standard
0.0680571 standard
0.999821 standard
1.00001 standard
0.00885412 standard
0.0337231 standard
0.073186 standard
0.174059 standard
0.135138 standard
0.00636413 standard
0.0201921 standard
0.0856071 standard
0.0905611 standard
0.156924 standard
0.07722 standard
0.999918 standard
1.00001 standard
0.00345913 standard
0.00328413 standard
0.031898 standard
0.0774884 standard
0.168905 standard
0.138193 standard
0.0156721 standard
0.00517913 standard
0.00235913 standard
0.0166271 standard
0.0861722 standard
0.0826531 standard
0.160077 standard
0.0836524 standard
0.999948 standard
1.00001 standard
0.00261313 standard
0.0318612 standard
0.079091 standard
0.166012 standard
0.14115 standard
0.0294471 standard
0.0149071 standard
0.00504413 standard
0.0156801 standard
0.086922 standard
0.0797191 standard
0.162005 standard
0.0862825 standard
0.00651713 standard
0.999966 standard
1.00001 standard
0.0318151 standard
0.080826 standard
0.162986 standard
0.144741 standard
0.0288391 standard
0.0147791 standard
0.00497813 standard
0.0150381 standard
0.087768 standard
0.0870441 standard
0.164355 standard
0.0890926 standard
0.00630813 standard
1.00001 standard
1.00001 standard
0.001082 standard
0.0306909 standard
0.0926486 standard
0.0680831 standard
0.132354 standard
0.1182 standard
0.0195371 standard
0.0125491 standard
0.00469113 standard
0.00149013 standard
0.00910212 standard
0.10081 standard
0.192607 standard
0.108755 standard
1.00001 standard
1.00001 standard
0.00102112 standard
0.0337093 standard
0.0979577 standard
0.129757 standard
0.080337 standard
0.0650315 standard
0.0359401 standard
0.0187815 standard
0.013356 standard
0.00492125 standard
0.00141413 standard
0.118438 standard
0.217175 standard
0.112915 standard
1.00001 standard
1.00001 standard
0.0389262 standard
0.104665 standard
0.132609 standard
0.0725176 standard
0.0534479 standard
0.0379784 standard
0.021287 standard
0.0147299 standard
0.00530163 standard
0.00141612 standard
0.120741 standard
0.222951 standard
0.11271 standard
1.00026 standard
1.00026 standard
0.0436374 standard
0.111723 standard
0.132231 standard
0.0649045 standard
0.0243509 standard
0.0499415 standard
0.0400075 standard
0.0242334 standard
0.015975 standard
0.00563945 standard
0.00143312 standard
0.115858 standard
0.220192 standard
0.11264 standard
1.00001 standard
1.00001 standard
0.0458159 standard
0.115005 standard
0.13265 standard
0.0597411 standard
0.0124644 standard
0.0223154 standard
0.0476732 standard
0.0419285 standard
0.0266229 standard
0.0169543 standard
0.00590501 standard
0.00145004 standard
0.114396 standard
0.217601 standard
0.111137 standard
1.00045 standard
1.00045 standard
0.048016 standard
0.119459 standard
0.132016 standard
0.0578896 standard
0.00936633 standard
0.0216175 standard
0.046384 standard
0.0432122 standard
0.0284683 standard
0.0177082 standard
0.0061154 standard
0.00146504 standard
0.111733 standard
0.216205 standard
0.111859 standard
1.00022 standard
1.00022 standard
0.0490145 standard
0.119647 standard
0.132514 standard
0.057803 standard
0.00869417 standard
0.0215793 standard
0.0459961 standard
0.0441485 standard
0.0292677 standard
0.0180302 standard
0.00620396 standard
0.00147204 standard
0.11133 standard
0.215252 standard
0.111289 standard
1.00211 standard
1.00211 standard
0.0491559 standard
0.120734 standard
0.132866 standard
0.0578908 standard
0.00366708 standard
0.00837739 standard
0.0215754 standard
0.0456726 standard
0.0446121 standard
0.0299733 standard
0.0183288 standard
0.00629167 standard
0.00148012 standard
0.110995 standard
0.215036 standard
0.110922 standard
1.00001 standard
1.00001 standard
0.0501796 standard
0.12271 standard
0.133119 standard
0.0573957 standard
0.002649 standard
0.00803044 standard
0.0215581 standard
0.044954 standard
0.0453213 standard
0.0310369 standard
0.0187337 standard
0.00640647 standard
0.00148723 standard
0.110024 standard
0.213011 standard
0.11012 standard
1.00007 standard
1.00007 standard
0.0502431 standard
0.123151 standard
0.132423 standard
0.057671 standard
0.00245201 standard
0.0079327 standard
0.0215674 standard
0.044657 standard
0.0455441 standard
0.0315102 standard
0.0188971 standard
0.00645639 standard
0.001493 standard
0.109901 standard
0.212396 standard
0.109873 standard
1.00207 standard
1.00207 standard
0.0501188 standard
0.123682 standard
0.133405 standard
0.0573656 standard
0.00226735 standard
0.00785601 standard
0.0215712 standard
0.0444053 standard
0.0456998 standard
0.0319218 standard
0.0190731 standard
0.00650105 standard
0.001492 standard
0.110321 standard
0.213731 standard
0.110407 standard
1.00332 standard
1.00332 standard
0.0508754 standard
0.124693 standard
0.131748 standard
0.0574652 standard
0.0020782 standard
0.00778102 standard
0.0216785 standard
0.0441004 standard
0.0461308 standard
0.0327593 standard
0.0194065 standard
0.00660072 standard
0.00150301 standard
0.110141 standard
0.213293 standard
0.110069 standard
1.00025 standard
1.00025 standard
0.0515179 standard
0.125951 standard
0.133286 standard
0.0564895 standard
0.00188747 standard
0.00766215 standard
0.0216976 standard
0.0434636 standard
0.0466041 standard
0.0338827 standard
0.0198096 standard
0.00672198 standard
0.00151104 standard
0.109114 standard
0.210986 standard
0.109114 standard
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