Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine

Simulation outputs:

InChI=1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.07490
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3
Note 1 21,22,23,24?25,26,27,28 (coupling off)

Sample description:

Compound Type Concentration
N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine 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

16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
16 2.738 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
17 0 2.738 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.738 0 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 6.791 5.869 0 0 0 0 0 0 0 0 1.087 0 0
20 0 0 0 0 8.148 0 0 0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 3.913 -14.0 0 0 5.129 5.409 0 0 0 0 0
22 0 0 0 0 0 0 3.913 0 0 5.409 5.129 0 0 0 0 0
23 0 0 0 0 0 0 0 3.913 -14.0 0 0 5.129 5.409 0 0 0
24 0 0 0 0 0 0 0 0 3.913 0 0 5.409 5.129 0 0 0
25 0 0 0 0 0 0 0 0 0 2.7 -14.0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 2.7 0 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 2.7 -14.0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 2.7 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 6.925 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.154 -14.0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.154

Spectra

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PPM Amplitude Peak Type
0.359349 standard
0.682126 standard
0.36167 standard
1.0 standard
0.358169 standard
0.682365 standard
0.358533 standard
0.664919 standard
0.133954 standard
0.130967 standard
0.251829 standard
0.170792 standard
0.17096 standard
0.242463 standard
1.0 standard
0.411085 standard
0.346351 standard
0.524612 standard
0.256573 standard
0.574867 standard
0.106673 standard
0.188973 standard
0.258588 standard
0.156039 standard
0.128221 standard
0.280127 standard
0.698295 standard
1.0 standard
0.454851 standard
0.350345 standard
0.575908 standard
0.272938 standard
0.589948 standard
0.113425 standard
0.140511 standard
0.239282 standard
0.160146 standard
0.140136 standard
0.2931 standard
0.667111 standard
1.00001 standard
0.344625 standard
0.589436 standard
0.283866 standard
0.590812 standard
0.114947 standard
0.130434 standard
0.233919 standard
0.158473 standard
0.143824 standard
0.29322 standard
0.646931 standard
1.00002 standard
0.337571 standard
0.584792 standard
0.283892 standard
0.582749 standard
0.114862 standard
0.125414 standard
0.229647 standard
0.154567 standard
0.143907 standard
0.287961 standard
0.621002 standard
1.0 standard
0.326471 standard
0.571221 standard
0.279565 standard
0.566931 standard
0.11183 standard
0.120463 standard
0.222411 standard
0.14997 standard
0.140642 standard
0.337067 standard
0.655454 standard
0.484883 standard
1.0 standard
0.344292 standard
0.641679 standard
0.331825 standard
0.628561 standard
0.125955 standard
0.126522 standard
0.24484 standard
0.161841 standard
0.161064 standard
0.355384 standard
0.680058 standard
0.380509 standard
1.0 standard
0.356191 standard
0.671338 standard
0.352217 standard
0.657241 standard
0.132669 standard
0.132668 standard
0.252418 standard
0.168944 standard
0.1689 standard
0.359011 standard
0.682215 standard
0.366776 standard
1.0 standard
0.356994 standard
0.678178 standard
0.356917 standard
0.662343 standard
0.131513 standard
0.131508 standard
0.257409 standard
0.170221 standard
0.170221 standard
0.359203 standard
0.683936 standard
0.363087 standard
1.0 standard
0.358188 standard
0.679736 standard
0.357915 standard
0.664051 standard
0.132852 standard
0.132907 standard
0.255875 standard
0.17065 standard
0.170703 standard
0.35952 standard
0.682189 standard
0.36163 standard
1.0 standard
0.358095 standard
0.682324 standard
0.358495 standard
0.664645 standard
0.134039 standard
0.130971 standard
0.251909 standard
0.170895 standard
0.170963 standard
0.360033 standard
0.683054 standard
0.361177 standard
1.0 standard
0.358791 standard
0.681967 standard
0.358873 standard
0.665411 standard
0.13207 standard
0.135758 standard
0.261756 standard
0.171096 standard
0.171096 standard
0.359442 standard
0.68505 standard
0.360837 standard
1.0 standard
0.358686 standard
0.681329 standard
0.358934 standard
0.66558 standard
0.135745 standard
0.131848 standard
0.253697 standard
0.171038 standard
0.171184 standard
0.359874 standard
0.684564 standard
0.360446 standard
1.0 standard
0.359525 standard
0.68059 standard
0.358521 standard
0.665716 standard
0.132124 standard
0.132127 standard
0.262935 standard
0.171115 standard
0.171115 standard
0.359664 standard
0.683053 standard
0.360671 standard
1.0 standard
0.359448 standard
0.682569 standard
0.359034 standard
0.665908 standard
0.129555 standard
0.134312 standard
0.249003 standard
0.170987 standard
0.171136 standard
0.359285 standard
0.682659 standard
0.360522 standard
1.0 standard
0.359488 standard
0.681939 standard
0.358974 standard
0.665999 standard
0.131114 standard
0.136071 standard
0.262489 standard
0.171207 standard
0.171234 standard
0.359622 standard
0.681949 standard
0.359125 standard
1.0 standard
0.359296 standard
0.685729 standard
0.359316 standard
0.666069 standard
0.133116 standard
0.133247 standard
0.256535 standard
0.170907 standard
0.171082 standard
0.358539 standard
0.677037 standard
0.360123 standard
1.0 standard
0.359277 standard
0.683587 standard
0.359193 standard
0.666293 standard
0.129662 standard
0.136454 standard
0.249219 standard
0.171177 standard
0.171117 standard
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