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)

3,3-Dimethylpiperidine hydrochloride

Simulation outputs:

InChI=1S/C7H15N.ClH/c1-7(2)4-3-5-8-6-7;/h8H,3-6H2,1-2H3;1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04340
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H15N.ClH/c1-7(2)4-3-5-8-6-7;/h8H,3-6H2,1-2H3;1H
Note 1 None

Sample description:

Compound Type Concentration
3,3-Dimethylpiperidine hydrochloride 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

9 10 11 12 13 14 15 16 17 18 19 20 21 22
9 1.024 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0
10 0 1.024 -14.0 0 0 0 0 0 0 0 0 0 0 0
11 0 0 1.024 0 0 0 0 0 0 0 0 0 0 0
12 0 0 0 1.024 -14.0 -14.0 0 0 0 0 0 0 0 0
13 0 0 0 0 1.024 -14.0 0 0 0 0 0 0 0 0
14 0 0 0 0 0 1.024 0 0 0 0 0 0 0 0
15 0 0 0 0 0 0 1.799 -14.0 6.324 6.324 6.105 6.105 0 0
16 0 0 0 0 0 0 0 1.799 6.324 6.324 6.105 6.105 0 0
17 0 0 0 0 0 0 0 0 1.496 -14.0 0 0 0 0
18 0 0 0 0 0 0 0 0 0 1.496 0 0 0 0
19 0 0 0 0 0 0 0 0 0 0 3.089 -14.0 0 0
20 0 0 0 0 0 0 0 0 0 0 0 3.089 0 0
21 0 0 0 0 0 0 0 0 0 0 0 0 2.896 -14.0
22 0 0 0 0 0 0 0 0 0 0 0 0 0 2.896

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
0.0812168 standard
0.168122 standard
0.092699 standard
0.025466 standard
0.0886294 standard
0.12579 standard
0.0824696 standard
0.022462 standard
0.332584 standard
0.0881542 standard
0.170949 standard
0.0881689 standard
1.0 standard
0.0252171 standard
0.0381511 standard
0.138118 standard
0.162295 standard
0.102656 standard
0.089676 standard
0.0500281 standard
0.0239851 standard
0.0155751 standard
0.0125251 standard
0.00385413 standard
0.352239 standard
0.133228 standard
0.0509391 standard
1.0 standard
0.0259911 standard
0.0377592 standard
0.123593 standard
0.12458 standard
0.0639531 standard
0.0833721 standard
0.090758 standard
0.0499561 standard
0.0151391 standard
0.337202 standard
0.0996301 standard
0.145441 standard
0.0637312 standard
1.0 standard
0.032875 standard
0.0394651 standard
0.121884 standard
0.112635 standard
0.0380154 standard
0.0823621 standard
0.091734 standard
0.0536994 standard
0.0159511 standard
0.334604 standard
0.0960892 standard
0.157163 standard
0.0722402 standard
1.0 standard
0.036297 standard
0.0415565 standard
0.123454 standard
0.108755 standard
0.034734 standard
0.0818336 standard
0.0936162 standard
0.0558554 standard
0.016492 standard
0.334398 standard
0.0952931 standard
0.160991 standard
0.0749274 standard
1.0 standard
0.0438671 standard
0.125632 standard
0.106336 standard
0.032545 standard
0.0815954 standard
0.0955066 standard
0.0580064 standard
0.0170071 standard
0.334152 standard
0.094779 standard
0.163567 standard
0.0772461 standard
1.0 standard
0.0644 standard
0.151548 standard
0.0988314 standard
0.0272115 standard
0.0861525 standard
0.113952 standard
0.0724295 standard
0.0202494 standard
0.333103 standard
0.090966 standard
0.169968 standard
0.0849355 standard
1.0 standard
0.073655 standard
0.161502 standard
0.0966737 standard
0.0264526 standard
0.0882242 standard
0.121045 standard
0.0776526 standard
0.0212061 standard
0.333012 standard
0.0887013 standard
0.170621 standard
0.0875093 standard
1.0 standard
0.0774745 standard
0.165439 standard
0.0945435 standard
0.0262214 standard
0.0885427 standard
0.123873 standard
0.080489 standard
0.0217085 standard
0.333192 standard
0.0881897 standard
0.170893 standard
0.0881928 standard
1.0 standard
0.0795874 standard
0.167227 standard
0.0937056 standard
0.0257631 standard
0.0883635 standard
0.125041 standard
0.0819415 standard
0.0221681 standard
0.332892 standard
0.0881097 standard
0.170894 standard
0.0881359 standard
1.0 standard
0.0812527 standard
0.168247 standard
0.09274 standard
0.025477 standard
0.0886675 standard
0.125876 standard
0.0825056 standard
0.022471 standard
0.333189 standard
0.0881902 standard
0.170965 standard
0.0882058 standard
1.0 standard
0.0822585 standard
0.168725 standard
0.0920341 standard
0.0253002 standard
0.0882512 standard
0.126039 standard
0.083361 standard
0.0226924 standard
0.333109 standard
0.0882476 standard
0.171012 standard
0.088193 standard
1.0 standard
0.0834471 standard
0.168678 standard
0.0917876 standard
0.0251595 standard
0.0882539 standard
0.126095 standard
0.0844924 standard
0.0227306 standard
0.333321 standard
0.0880556 standard
0.170673 standard
0.0880827 standard
1.0 standard
0.0841633 standard
0.169514 standard
0.0904113 standard
0.0250562 standard
0.0872845 standard
0.126536 standard
0.0851212 standard
0.0228439 standard
0.332682 standard
0.0882177 standard
0.171013 standard
0.0881417 standard
1.0 standard
0.0844124 standard
0.169274 standard
0.0901308 standard
0.0250349 standard
0.0872131 standard
0.126731 standard
0.0851673 standard
0.0230474 standard
0.333069 standard
0.088067 standard
0.171097 standard
0.0882949 standard
1.0 standard
0.0845266 standard
0.169182 standard
0.0900297 standard
0.0249596 standard
0.087269 standard
0.126474 standard
0.0854624 standard
0.0230601 standard
0.333149 standard
0.0882225 standard
0.171052 standard
0.0880981 standard
1.0 standard
0.0851144 standard
0.169652 standard
0.0896821 standard
0.0248508 standard
0.0870529 standard
0.126624 standard
0.0850458 standard
0.0231151 standard
0.332676 standard
0.0881574 standard
0.171004 standard
0.088293 standard
1.0 standard
0.0869156 standard
0.170007 standard
0.0882407 standard
0.0242688 standard
0.0866587 standard
0.127655 standard
0.0862595 standard
0.0236174 standard
0.333296 standard
0.0881402 standard
0.171027 standard
0.088318 standard
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