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-4-(1H-pyrazol-1-ylmethyl)benzylamine

Simulation outputs:

InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01543
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H15N3/c1-13-9-11-3-5-12(6-4-11)10-15-8-2-7-14-15/h2-8,13H,9-10H2,1H3
Note 1 24?25
Note 2 20,21?22,23

Sample description:

Compound Type Concentration
N-methyl-4-(1H-pyrazol-1-ylmethyl)benzylamine 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
16 2.699 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0
17 0 2.699 -14.0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.699 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 6.41 0 0 0 0 2.211 2.014 0 0 0 0
20 0 0 0 0 7.317 1.5 7.765 0 0 0 0 0 0 0
21 0 0 0 0 0 7.317 0 7.765 0 0 0 0 0 0
22 0 0 0 0 0 0 7.447 1.5 0 0 0 0 0 0
23 0 0 0 0 0 0 0 7.447 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 7.594 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 7.803 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 4.199 -14.0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 4.199 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 5.397 -14.0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 5.397

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.666501 standard
0.666547 standard
0.160026 standard
0.206535 standard
0.247433 standard
0.247472 standard
0.206587 standard
0.161214 standard
0.161209 standard
0.166326 standard
0.166325 standard
1.0 standard
0.66694 standard
0.667868 standard
0.162354 standard
0.0612071 standard
0.725786 standard
0.225443 standard
0.216323 standard
0.184935 standard
0.176629 standard
1.0 standard
0.667164 standard
0.667088 standard
0.161249 standard
0.083603 standard
0.469023 standard
0.470418 standard
0.196343 standard
0.177777 standard
0.173627 standard
0.171805 standard
1.0 standard
0.666267 standard
0.666329 standard
0.160849 standard
0.104291 standard
0.38857 standard
0.389643 standard
0.114925 standard
0.174385 standard
0.170365 standard
0.170114 standard
0.16965 standard
1.0 standard
0.666627 standard
0.666461 standard
0.160775 standard
0.11335 standard
0.367467 standard
0.36812 standard
0.120067 standard
0.170615 standard
0.168232 standard
0.169296 standard
0.168971 standard
1.0 standard
0.665974 standard
0.666386 standard
0.160595 standard
0.12139 standard
0.35152 standard
0.352317 standard
0.126021 standard
0.168247 standard
0.166943 standard
0.168815 standard
0.16858 standard
1.0 standard
0.666615 standard
0.666832 standard
0.160926 standard
0.167436 standard
0.287199 standard
0.287583 standard
0.168378 standard
0.163115 standard
0.162984 standard
0.167886 standard
0.167857 standard
1.0 standard
0.666142 standard
0.666069 standard
0.160365 standard
0.186351 standard
0.267062 standard
0.26741 standard
0.186596 standard
0.161074 standard
0.161036 standard
0.1666 standard
0.166591 standard
1.0 standard
0.666275 standard
0.665976 standard
0.160582 standard
0.195959 standard
0.256902 standard
0.256985 standard
0.196085 standard
0.161977 standard
0.161962 standard
0.16641 standard
0.166406 standard
1.0 standard
0.66694 standard
0.666763 standard
0.160517 standard
0.201883 standard
0.250844 standard
0.250899 standard
0.20196 standard
0.160583 standard
0.160575 standard
0.166102 standard
0.1661 standard
1.0 standard
0.666751 standard
0.666507 standard
0.160041 standard
0.206554 standard
0.247456 standard
0.247496 standard
0.206606 standard
0.161229 standard
0.161225 standard
0.166342 standard
0.166341 standard
1.0 standard
0.666946 standard
0.666824 standard
0.160161 standard
0.208629 standard
0.24369 standard
0.243683 standard
0.20956 standard
0.162551 standard
0.162548 standard
0.166666 standard
0.166666 standard
1.0 standard
0.66681 standard
0.666481 standard
0.160636 standard
0.210268 standard
0.243584 standard
0.24361 standard
0.210301 standard
0.162537 standard
0.162535 standard
0.166982 standard
0.166981 standard
1.0 standard
0.666293 standard
0.666469 standard
0.159983 standard
0.211164 standard
0.242351 standard
0.242273 standard
0.210037 standard
0.162887 standard
0.162885 standard
0.167754 standard
0.167754 standard
1.0 standard
0.666056 standard
0.666346 standard
0.159645 standard
0.212054 standard
0.241601 standard
0.241613 standard
0.211669 standard
0.160249 standard
0.160248 standard
0.168194 standard
0.168193 standard
1.0 standard
0.66657 standard
0.666485 standard
0.160182 standard
0.212954 standard
0.239683 standard
0.2397 standard
0.212974 standard
0.161998 standard
0.161997 standard
0.167718 standard
0.167718 standard
1.0 standard
0.666138 standard
0.666202 standard
0.160942 standard
0.214131 standard
0.239602 standard
0.239617 standard
0.214149 standard
0.158982 standard
0.158981 standard
0.167489 standard
0.167489 standard
1.0 standard
0.66742 standard
0.667084 standard
0.161108 standard
0.21673 standard
0.234828 standard
0.235446 standard
0.215866 standard
0.161357 standard
0.161357 standard
0.165059 standard
0.165058 standard
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