Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

N-(2-furylmethyl)-N'-isobutylthiourea

Simulation outputs:

InChI=1S/C10H16N2OS/c1-8(2)6-11-10(14)12-7-9-4-3-5-13-9/h3-5,8H,6-7H2,1-2H3,(H2,11,12,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.23504
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H16N2OS/c1-8(2)6-11-10(14)12-7-9-4-3-5-13-9/h3-5,8H,6-7H2,1-2H3,(H2,11,12,14)
Note 1 26,27 missing (saturated?)
Note 2 24,25 missing (saturated?)
Note 3 21?22?23

Sample description:

Compound Type Concentration
N-(2-furylmethyl)-N'-isobutylthiourea Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22 23 24 25 26 27 28
15 0.87 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 6.999
16 0 0.87 -14.0 0 0 0 0 0 0 0 0 0 0 6.999
17 0 0 0.87 0 0 0 0 0 0 0 0 0 0 6.999
18 0 0 0 0.87 -14.0 -14.0 0 0 0 0 0 0 0 6.999
19 0 0 0 0 0.87 -14.0 0 0 0 0 0 0 0 6.999
20 0 0 0 0 0 0.87 0 0 0 0 0 0 0 6.999
21 0 0 0 0 0 0 6.421 2.827 2.827 0 0 0 0 0
22 0 0 0 0 0 0 0 6.32 1.739 0 0 0 0 0
23 0 0 0 0 0 0 0 0 7.468 0 0 0 0 0
24 0 0 0 0 0 0 0 0 0 3.551 12.33 0 0 6.999
25 0 0 0 0 0 0 0 0 0 0 3.54 0 0 6.999
26 0 0 0 0 0 0 0 0 0 0 0 4.858 14.01 0
27 0 0 0 0 0 0 0 0 0 0 0 0 4.802 0
28 0 0 0 0 0 0 0 0 0 0 0 0 0 1.865

Spectra

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

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PPM Amplitude Peak Type
1.00034 standard
1.00051 standard
0.00201435 standard
0.0111721 standard
0.0366646 standard
0.0707677 standard
0.0863368 standard
0.0708675 standard
0.0371543 standard
0.0115925 standard
0.00202625 standard
0.198012 standard
0.201187 standard
0.202481 standard
0.200192 standard
0.100585 standard
0.222896 standard
0.222896 standard
0.100585 standard
0.11188 standard
0.152262 standard
0.119824 standard
0.105091 standard
0.178492 standard
0.09729 standard
0.115773 standard
0.151042 standard
0.115773 standard
0.635351 standard
1.0 standard
0.0159131 standard
0.0252911 standard
0.0428701 standard
0.019391 standard
0.0556703 standard
0.054273 standard
0.0383851 standard
0.0209481 standard
0.00825513 standard
0.00239813 standard
0.338392 standard
0.273362 standard
0.642902 standard
0.312351 standard
0.206135 standard
0.0725531 standard
0.124932 standard
0.159749 standard
0.108448 standard
0.745934 standard
1.0 standard
0.00565712 standard
0.0172791 standard
0.037593 standard
0.056717 standard
0.0589121 standard
0.043657 standard
0.0231561 standard
0.00832813 standard
0.00191713 standard
0.337205 standard
0.30053 standard
0.00792012 standard
0.612398 standard
0.00787812 standard
0.185727 standard
0.193357 standard
0.181095 standard
0.188371 standard
0.077909 standard
0.120991 standard
0.155423 standard
0.111257 standard
0.81544 standard
1.0 standard
0.00383812 standard
0.0150693 standard
0.0368682 standard
0.0585696 standard
0.06316 standard
0.0474964 standard
0.0249021 standard
0.00841413 standard
0.00180112 standard
0.333029 standard
0.312579 standard
0.0109601 standard
0.557792 standard
0.0109421 standard
0.172646 standard
0.156109 standard
0.139298 standard
0.182766 standard
0.0816027 standard
0.117498 standard
0.152157 standard
0.112755 standard
0.838061 standard
1.0 standard
0.00343313 standard
0.0142212 standard
0.0366384 standard
0.0598503 standard
0.066498 standard
0.050896 standard
0.0251411 standard
0.00840913 standard
0.00178212 standard
0.330723 standard
0.316757 standard
0.0127333 standard
0.5201 standard
0.0127211 standard
0.16874 standard
0.14932 standard
0.132442 standard
0.181525 standard
0.0831332 standard
0.117116 standard
0.15193 standard
0.112942 standard
0.858255 standard
1.00001 standard
0.00316313 standard
0.013932 standard
0.0362931 standard
0.0601227 standard
0.067899 standard
0.0514943 standard
0.0261943 standard
0.00869112 standard
0.00177012 standard
0.327401 standard
0.316968 standard
0.01465 standard
0.476577 standard
0.014641 standard
0.0933121 standard
0.165449 standard
0.143395 standard
0.127295 standard
0.180429 standard
0.0844171 standard
0.116607 standard
0.150678 standard
0.112677 standard
0.948636 standard
1.0 standard
0.00242513 standard
0.0122811 standard
0.0354907 standard
0.0656437 standard
0.080279 standard
0.0647059 standard
0.0329422 standard
0.009994 standard
0.00183513 standard
0.319498 standard
0.32408 standard
0.0380206 standard
0.303089 standard
0.303089 standard
0.0380196 standard
0.10364 standard
0.155766 standard
0.128079 standard
0.113386 standard
0.179165 standard
0.091471 standard
0.115743 standard
0.149895 standard
0.115169 standard
0.983879 standard
1.00015 standard
0.0022465 standard
0.011496 standard
0.0351326 standard
0.0676797 standard
0.0838536 standard
0.0681992 standard
0.036014 standard
0.0116613 standard
0.00188204 standard
0.305297 standard
0.313598 standard
0.0606272 standard
0.269263 standard
0.269263 standard
0.0606263 standard
0.107795 standard
0.154772 standard
0.124086 standard
0.10955 standard
0.179855 standard
0.0949575 standard
0.115633 standard
0.151545 standard
0.115632 standard
0.993836 standard
1.00034 standard
0.00201702 standard
0.0112194 standard
0.0351838 standard
0.0681813 standard
0.0846608 standard
0.0697238 standard
0.0357751 standard
0.011677 standard
0.00203004 standard
0.276369 standard
0.284754 standard
0.0779952 standard
0.248251 standard
0.248251 standard
0.0779951 standard
0.109947 standard
0.153397 standard
0.121676 standard
0.106647 standard
0.179188 standard
0.0966364 standard
0.116542 standard
0.14942 standard
0.149272 standard
0.11538 standard
0.998164 standard
1.00046 standard
0.00201108 standard
0.0110441 standard
0.0357771 standard
0.0704106 standard
0.0864929 standard
0.0701004 standard
0.0367208 standard
0.0117177 standard
0.00203108 standard
0.235226 standard
0.241002 standard
0.0910001 standard
0.233919 standard
0.233919 standard
0.0910001 standard
0.111002 standard
0.151861 standard
0.120503 standard
0.105785 standard
0.179052 standard
0.0973194 standard
0.115647 standard
0.150116 standard
0.150116 standard
0.115647 standard
1.00015 standard
1.00051 standard
0.00202335 standard
0.0113864 standard
0.0365228 standard
0.071177 standard
0.0884425 standard
0.0709949 standard
0.0368763 standard
0.0117355 standard
0.00203125 standard
0.198607 standard
0.200819 standard
0.203238 standard
0.199529 standard
0.100676 standard
0.223101 standard
0.223101 standard
0.100676 standard
0.111983 standard
0.152403 standard
0.119934 standard
0.105187 standard
0.178656 standard
0.097379 standard
0.11588 standard
0.151182 standard
0.11588 standard
0.99968 standard
1.00097 standard
0.00200478 standard
0.0110872 standard
0.0366158 standard
0.0708933 standard
0.0875736 standard
0.0696474 standard
0.0370226 standard
0.0114712 standard
0.00201492 standard
0.00802101 standard
0.0157693 standard
0.179944 standard
0.184473 standard
0.186722 standard
0.1826 standard
0.0163673 standard
0.00820079 standard
0.108602 standard
0.21584 standard
0.21584 standard
0.108602 standard
0.112143 standard
0.150309 standard
0.119026 standard
0.104313 standard
0.178889 standard
0.0981914 standard
0.11553 standard
0.149029 standard
0.149029 standard
0.11553 standard
1.00001 standard
0.999363 standard
0.00200429 standard
0.011111 standard
0.0360029 standard
0.0706134 standard
0.0876281 standard
0.0693985 standard
0.0367912 standard
0.0116565 standard
0.00201529 standard
0.00947168 standard
0.0175354 standard
0.172206 standard
0.178115 standard
0.179154 standard
0.174661 standard
0.016738 standard
0.010457 standard
0.111703 standard
0.212408 standard
0.212408 standard
0.111702 standard
0.11132 standard
0.152824 standard
0.117681 standard
0.104287 standard
0.17896 standard
0.0985742 standard
0.114454 standard
0.152165 standard
0.114454 standard
0.996242 standard
1.00009 standard
0.00200388 standard
0.0108178 standard
0.036488 standard
0.0707066 standard
0.0873607 standard
0.0708274 standard
0.0368067 standard
0.0117025 standard
0.00202053 standard
0.010843 standard
0.0187094 standard
0.168072 standard
0.173508 standard
0.174321 standard
0.167733 standard
0.0174703 standard
0.0119383 standard
0.114422 standard
0.209279 standard
0.209279 standard
0.114422 standard
0.112008 standard
0.149645 standard
0.118057 standard
0.10365 standard
0.178865 standard
0.099268 standard
0.11498 standard
0.148544 standard
0.148544 standard
0.11498 standard
1.00012 standard
0.999789 standard
0.0020135 standard
0.0112325 standard
0.0365956 standard
0.0711867 standard
0.0889708 standard
0.0704974 standard
0.0365402 standard
0.0112666 standard
0.00200715 standard
0.0130111 standard
0.0216129 standard
0.159312 standard
0.167957 standard
0.168605 standard
0.159007 standard
0.0204319 standard
0.0154905 standard
0.119518 standard
0.204786 standard
0.204786 standard
0.119518 standard
0.114401 standard
0.151816 standard
0.117192 standard
0.103574 standard
0.179306 standard
0.0998974 standard
0.114341 standard
0.150502 standard
0.114341 standard
1.00001 standard
0.999926 standard
0.00201927 standard
0.0116126 standard
0.0368719 standard
0.0712912 standard
0.0887561 standard
0.0718009 standard
0.0365887 standard
0.011662 standard
0.0020224 standard
0.0145708 standard
0.0233129 standard
0.156204 standard
0.167036 standard
0.16741 standard
0.156227 standard
0.0230419 standard
0.0167634 standard
0.121706 standard
0.202844 standard
0.202844 standard
0.121706 standard
0.114283 standard
0.149873 standard
0.119415 standard
0.103863 standard
0.179296 standard
0.0993259 standard
0.11682 standard
0.148869 standard
0.148869 standard
0.11682 standard
1.00001 standard
0.997889 standard
0.0020112 standard
0.0112787 standard
0.0364969 standard
0.070979 standard
0.0885157 standard
0.0707425 standard
0.0367737 standard
0.0116249 standard
0.00201752 standard
0.0166702 standard
0.0230719 standard
0.153596 standard
0.167827 standard
0.167579 standard
0.15181 standard
0.0248907 standard
0.018775 standard
0.123473 standard
0.2007 standard
0.2007 standard
0.123473 standard
0.11193 standard
0.151228 standard
0.119666 standard
0.103042 standard
0.179091 standard
0.0999405 standard
0.117207 standard
0.150361 standard
0.11431 standard
1.00001 standard
0.997245 standard
0.00201433 standard
0.0114116 standard
0.0368721 standard
0.0715952 standard
0.0885489 standard
0.0709961 standard
0.036898 standard
0.0116282 standard
0.00201133 standard
0.0247576 standard
0.0314998 standard
0.141055 standard
0.255436 standard
0.139732 standard
0.0307483 standard
0.0252145 standard
0.131994 standard
0.192094 standard
0.192094 standard
0.131994 standard
0.1152 standard
0.148319 standard
0.11897 standard
0.102961 standard
0.178975 standard
0.099638 standard
0.114071 standard
0.152525 standard
0.114071 standard
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