Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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6-Methyl-2-phenyl-2,3,4,5-tetrahydropyridazin-3-one

Simulation outputs:

InChI=1S/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03800
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12N2O/c1-9-7-8-11(14)13(12-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Note 1 25,26?23,24

Sample description:

Compound Type Concentration
6-Methyl-2-phenyl-2,3,4,5-tetrahydropyridazin-3-one 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
15 2.105 -14.0 -14.0 0 0 0 0 0 0 0 0 0
16 0 2.105 -14.0 0 0 0 0 0 0 0 0 0
17 0 0 2.105 0 0 0 0 0 0 0 0 0
18 0 0 0 7.455 7.805 7.805 0 0 0 0 0 0
19 0 0 0 0 7.515 1.5 7.986 0 0 0 0 0
20 0 0 0 0 0 7.515 0 7.986 0 0 0 0
21 0 0 0 0 0 0 7.363 1.5 0 0 0 0
22 0 0 0 0 0 0 0 7.363 0 0 0 0
23 0 0 0 0 0 0 0 0 2.688 -14.0 8.78 8.78
24 0 0 0 0 0 0 0 0 0 2.688 8.78 8.78
25 0 0 0 0 0 0 0 0 0 0 2.76 -14.0
26 0 0 0 0 0 0 0 0 0 0 0 2.76

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.068982 standard
0.0758027 standard
0.223945 standard
0.18242 standard
0.18241 standard
0.223337 standard
0.0757918 standard
0.068974 standard
0.252753 standard
0.299105 standard
0.0569231 standard
0.124834 standard
0.127384 standard
0.182356 standard
0.247363 standard
0.096059 standard
0.951466 standard
1.0 standard
0.0413231 standard
0.858553 standard
1.0 standard
0.0253941 standard
0.91784 standard
0.024525 standard
0.0630571 standard
0.473232 standard
0.59661 standard
0.0116261 standard
1.0 standard
0.010389 standard
0.0100501 standard
0.0280843 standard
0.80678 standard
0.027704 standard
0.00936012 standard
0.00962512 standard
0.0828904 standard
0.328605 standard
0.301246 standard
0.498249 standard
0.097476 standard
0.0148931 standard
1.0 standard
0.0110713 standard
0.0107131 standard
0.02953 standard
0.752031 standard
0.029263 standard
0.0102681 standard
0.010565 standard
0.093065 standard
0.296488 standard
0.467364 standard
0.110406 standard
0.0166103 standard
1.0 standard
0.0119752 standard
0.0117141 standard
0.031038 standard
0.285133 standard
0.695758 standard
0.284961 standard
0.030838 standard
0.011409 standard
0.0116141 standard
0.103093 standard
0.278847 standard
0.162604 standard
0.457031 standard
0.121987 standard
0.018448 standard
1.0 standard
0.0247467 standard
0.0616312 standard
0.251239 standard
0.321715 standard
0.323207 standard
0.251591 standard
0.0617549 standard
0.0246957 standard
0.180144 standard
0.27061 standard
0.041682 standard
0.0770799 standard
0.0791196 standard
0.316144 standard
0.167192 standard
0.0468136 standard
0.0367214 standard
1.0 standard
0.038055 standard
0.0569564 standard
0.058664 standard
0.224867 standard
0.237271 standard
0.237233 standard
0.224713 standard
0.058645 standard
0.0569651 standard
0.0381023 standard
0.220571 standard
0.296871 standard
0.0409561 standard
0.085525 standard
0.169198 standard
0.225218 standard
0.194218 standard
0.0603162 standard
1.0 standard
0.0498038 standard
0.0624786 standard
0.0801393 standard
0.216651 standard
0.189312 standard
0.203924 standard
0.205759 standard
0.19191 standard
0.216876 standard
0.0805195 standard
0.0624257 standard
0.0497849 standard
0.236115 standard
0.301253 standard
0.0464602 standard
0.101038 standard
0.147906 standard
0.202498 standard
0.218977 standard
0.0744006 standard
1.0 standard
0.0596657 standard
0.0689368 standard
0.105903 standard
0.218145 standard
0.179748 standard
0.188158 standard
0.190662 standard
0.218236 standard
0.105909 standard
0.0691953 standard
0.0600237 standard
0.246661 standard
0.299784 standard
0.0519636 standard
0.114193 standard
0.135972 standard
0.192055 standard
0.23505 standard
0.0872891 standard
1.0 standard
0.068997 standard
0.0758178 standard
0.223646 standard
0.182465 standard
0.182471 standard
0.224178 standard
0.0758218 standard
0.068999 standard
0.252838 standard
0.299206 standard
0.0569421 standard
0.124876 standard
0.127427 standard
0.182419 standard
0.247447 standard
0.0960909 standard
1.0 standard
0.0777663 standard
0.0827085 standard
0.230519 standard
0.177339 standard
0.177358 standard
0.232124 standard
0.0827779 standard
0.0778118 standard
0.257588 standard
0.297371 standard
0.0606517 standard
0.132484 standard
0.121647 standard
0.177756 standard
0.254662 standard
0.10228 standard
1.0 standard
0.0817769 standard
0.086002 standard
0.235151 standard
0.178063 standard
0.178013 standard
0.239873 standard
0.0860322 standard
0.0817948 standard
0.260251 standard
0.296794 standard
0.0620706 standard
0.136531 standard
0.119075 standard
0.176802 standard
0.259184 standard
0.105953 standard
1.0 standard
0.0867794 standard
0.0901299 standard
0.243979 standard
0.175172 standard
0.180666 standard
0.244424 standard
0.0885461 standard
0.0847948 standard
0.262912 standard
0.297099 standard
0.0634316 standard
0.139661 standard
0.116827 standard
0.173643 standard
0.264003 standard
0.10841 standard
1.0 standard
0.0976114 standard
0.24852 standard
0.178838 standard
0.17877 standard
0.25536 standard
0.0975354 standard
0.264269 standard
0.296783 standard
0.0655184 standard
0.14329 standard
0.113175 standard
0.170456 standard
0.267313 standard
0.112711 standard
1.0 standard
0.0995732 standard
0.254338 standard
0.179175 standard
0.179109 standard
0.262168 standard
0.0994985 standard
0.265239 standard
0.295982 standard
0.0665272 standard
0.146525 standard
0.11155 standard
0.169465 standard
0.266875 standard
0.115375 standard
1.0 standard
0.101969 standard
0.262557 standard
0.180455 standard
0.180446 standard
0.261976 standard
0.10196 standard
0.266113 standard
0.295323 standard
0.0672811 standard
0.14801 standard
0.110191 standard
0.169681 standard
0.269383 standard
0.117218 standard
1.0 standard
0.124898 standard
0.282625 standard
0.185902 standard
0.178666 standard
0.289515 standard
0.119566 standard
0.271408 standard
0.292967 standard
0.0713171 standard
0.155724 standard
0.104084 standard
0.16264 standard
0.273066 standard
0.12446 standard
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