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)

1-Acetylpiperazine

Simulation outputs:

InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03531
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
Note 1 13,14,15,16?17,18,19,20

Sample description:

Compound Type Concentration
1-Acetylpiperazine 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

10 11 12 13 14 15 16 17 18 19 20
10 2.157 -14.0 -14.0 0 0 0 0 0 0 0 0
11 0 2.157 -14.0 0 0 0 0 0 0 0 0
12 0 0 2.157 0 0 0 0 0 0 0 0
13 0 0 0 3.227 -14.0 0 0 5.8 5.8 0 0
14 0 0 0 0 3.227 0 0 5.8 5.8 0 0
15 0 0 0 0 0 3.288 -14.0 0 0 5.8 5.8
16 0 0 0 0 0 0 3.288 0 0 5.8 5.8
17 0 0 0 0 0 0 0 3.78 -14.0 0 0
18 0 0 0 0 0 0 0 0 3.78 0 0
19 0 0 0 0 0 0 0 0 0 3.81 -14.0
20 0 0 0 0 0 0 0 0 0 0 3.81

Spectra

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PPM Amplitude Peak Type
2.1568 1.0 standard
3.21741 0.0961862 standard
3.22663 0.16532 standard
3.23586 0.0975343 standard
3.27925 0.0970969 standard
3.28841 0.16538 standard
3.29764 0.096816 standard
3.77133 0.0991766 standard
3.7805 0.169794 standard
3.79 0.109753 standard
3.80067 0.110513 standard
3.81011 0.169898 standard
3.81928 0.0985697 standard
2.1568 1.0 standard
3.27934 0.262503 standard
3.34143 0.258164 standard
3.68154 0.274497 standard
3.80086 0.287132 standard
2.1568 1.0 standard
3.22578 0.232919 standard
3.28976 0.260433 standard
3.71973 0.22918 standard
3.80027 0.283893 standard
2.1568 1.0 standard
3.22216 0.237329 standard
3.28688 0.271161 standard
3.34758 0.145153 standard
3.79531 0.269996 standard
2.1568 1.0 standard
3.22407 0.240229 standard
3.28489 0.272169 standard
3.34307 0.137098 standard
3.7899 0.262033 standard
2.1568 1.0 standard
3.17549 0.0987771 standard
3.22613 0.239124 standard
3.28315 0.267552 standard
3.33875 0.131228 standard
3.78584 0.256834 standard
3.80567 0.249263 standard
2.1568 1.0 standard
3.19876 0.09424 standard
3.22631 0.176926 standard
3.25655 0.18133 standard
3.28746 0.178355 standard
3.31527 0.109537 standard
3.75451 0.12183 standard
3.78179 0.265535 standard
3.81012 0.250654 standard
3.83673 0.105391 standard
2.1568 1.0 standard
3.20806 0.0941372 standard
3.22647 0.16903 standard
3.24521 0.112146 standard
3.26939 0.103824 standard
3.28813 0.169209 standard
3.30664 0.103281 standard
3.76252 0.109817 standard
3.7818 0.204483 standard
3.80943 0.200779 standard
3.82844 0.10042 standard
2.1568 1.0 standard
3.21277 0.0953554 standard
3.22654 0.16652 standard
3.24041 0.102243 standard
3.27448 0.0983278 standard
3.28832 0.166609 standard
3.30214 0.100493 standard
3.76685 0.103558 standard
3.78076 0.180025 standard
3.79542 0.188225 standard
3.81005 0.179602 standard
3.82391 0.0993864 standard
2.1568 1.0 standard
3.21558 0.0954725 standard
3.22661 0.165931 standard
3.23767 0.0998493 standard
3.2773 0.0965464 standard
3.28839 0.165752 standard
3.29943 0.0983682 standard
3.76949 0.101389 standard
3.78058 0.173043 standard
3.79286 0.129766 standard
3.79798 0.131696 standard
3.8101 0.17282 standard
3.82119 0.0981004 standard
2.1568 1.0 standard
3.21741 0.0961952 standard
3.22663 0.165346 standard
3.23586 0.0975433 standard
3.27925 0.0970916 standard
3.28841 0.165334 standard
3.29764 0.096816 standard
3.77133 0.0991886 standard
3.7805 0.169844 standard
3.79 0.109757 standard
3.80067 0.110511 standard
3.81011 0.169847 standard
3.81928 0.0985698 standard
2.1568 1.0 standard
3.21872 0.0957829 standard
3.22668 0.165068 standard
3.23452 0.0972282 standard
3.28051 0.0962307 standard
3.28847 0.164985 standard
3.29636 0.0965015 standard
3.77259 0.098282 standard
3.78049 0.168132 standard
3.78846 0.103655 standard
3.8021 0.104091 standard
3.81007 0.168104 standard
3.81803 0.0974874 standard
2.1568 1.0 standard
3.2193 0.0961509 standard
3.22667 0.164569 standard
3.23405 0.0965373 standard
3.28109 0.0963647 standard
3.28847 0.16514 standard
3.29584 0.0965099 standard
3.77306 0.0977076 standard
3.78044 0.167241 standard
3.78787 0.102171 standard
3.80265 0.10247 standard
3.81008 0.167691 standard
3.81745 0.0975144 standard
2.1568 1.0 standard
3.21977 0.0961654 standard
3.22667 0.164886 standard
3.23358 0.0964658 standard
3.28156 0.0964698 standard
3.28847 0.1649 standard
3.29537 0.0961704 standard
3.77354 0.097521 standard
3.78044 0.167186 standard
3.78737 0.101018 standard
3.80315 0.101019 standard
3.81008 0.167203 standard
3.81698 0.097528 standard
2.1568 1.0 standard
3.22053 0.0959692 standard
3.22667 0.164686 standard
3.23282 0.0961796 standard
3.28232 0.0961771 standard
3.28847 0.164669 standard
3.29461 0.0959692 standard
3.77429 0.0970999 standard
3.78043 0.16646 standard
3.7866 0.0993757 standard
3.80392 0.0993747 standard
3.81008 0.166466 standard
3.81623 0.0970986 standard
2.1568 1.0 standard
3.22086 0.0960116 standard
3.22667 0.164614 standard
3.23249 0.096187 standard
3.28265 0.0961711 standard
3.28846 0.164519 standard
3.29434 0.0956606 standard
3.77462 0.0970288 standard
3.78043 0.166109 standard
3.78632 0.0985943 standard
3.8042 0.0985893 standard
3.81008 0.166117 standard
3.8159 0.0969978 standard
2.1568 1.0 standard
3.22114 0.0959196 standard
3.22667 0.164524 standard
3.23221 0.0960703 standard
3.28299 0.0963945 standard
3.28846 0.164683 standard
3.294 0.0959272 standard
3.7749 0.0968646 standard
3.78043 0.16599 standard
3.78598 0.0984517 standard
3.80454 0.0984713 standard
3.81009 0.166124 standard
3.81556 0.0971994 standard
2.1568 1.0 standard
3.22247 0.0957557 standard
3.22672 0.164423 standard
3.23098 0.0958126 standard
3.28426 0.0958585 standard
3.28852 0.164408 standard
3.29277 0.0957707 standard
3.77618 0.0963501 standard
3.78043 0.165161 standard
3.78469 0.097015 standard
3.80578 0.0970546 standard
3.81004 0.165209 standard
3.81429 0.0963681 standard
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