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-(3-methoxythien-2-yl)methylamine

Simulation outputs:

InChI=1S/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01582
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H11NOS/c1-8-5-7-6(9-2)3-4-10-7/h3-4,8H,5H2,1-2H3
Note 1 17?18
Note 2 11,12,13?14,15,16

Sample description:

Compound Type Concentration
N-methyl-(3-methoxythien-2-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

11 12 13 14 15 16 17 18 19 20
11 2.686 -14.0 -14.0 0 0 0 0 0 0 0
12 0 2.686 -14.0 0 0 0 0 0 0 0
13 0 0 2.686 0 0 0 0 0 0 0
14 0 0 0 3.908 -14.0 -14.0 0 0 0 0
15 0 0 0 0 3.908 -14.0 0 0 0 0
16 0 0 0 0 0 3.908 0 0 0 0
17 0 0 0 0 0 0 7.065 5.862 0 0
18 0 0 0 0 0 0 0 7.49 0 0
19 0 0 0 0 0 0 0 0 4.295 -14.0
20 0 0 0 0 0 0 0 0 0 4.295

Spectra

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PPM Amplitude Peak Type
0.999684 standard
1.0 standard
0.665864 standard
0.170507 standard
0.17237 standard
0.171238 standard
0.170385 standard
0.997202 standard
1.0 standard
0.667497 standard
0.119039 standard
0.225426 standard
0.225407 standard
0.119002 standard
0.997764 standard
1.0 standard
0.66688 standard
0.135422 standard
0.208289 standard
0.20824 standard
0.134014 standard
0.998618 standard
1.0 standard
0.666058 standard
0.143681 standard
0.198875 standard
0.199102 standard
0.143401 standard
0.999285 standard
1.0 standard
0.666305 standard
0.146564 standard
0.196094 standard
0.196108 standard
0.146971 standard
0.999053 standard
1.0 standard
0.666964 standard
0.149326 standard
0.193666 standard
0.193662 standard
0.149321 standard
0.999666 standard
1.0 standard
0.666599 standard
0.160179 standard
0.182579 standard
0.18255 standard
0.160238 standard
0.998979 standard
1.0 standard
0.666046 standard
0.164536 standard
0.178212 standard
0.178164 standard
0.163189 standard
0.997968 standard
1.0 standard
0.665365 standard
0.167609 standard
0.173475 standard
0.17506 standard
0.16608 standard
0.999883 standard
1.0 standard
0.665803 standard
0.16947 standard
0.172696 standard
0.173263 standard
0.169299 standard
0.999061 standard
1.0 standard
0.665339 standard
0.170471 standard
0.171292 standard
0.172179 standard
0.169378 standard
1.0 standard
0.998671 standard
0.665357 standard
0.171477 standard
0.171442 standard
0.171334 standard
0.171369 standard
0.999624 standard
1.0 standard
0.66575 standard
0.171313 standard
0.170823 standard
0.171212 standard
0.170854 standard
0.999307 standard
1.0 standard
0.667131 standard
0.171368 standard
0.171285 standard
0.171367 standard
0.171302 standard
1.0 standard
0.999944 standard
0.666508 standard
0.171317 standard
0.171317 standard
0.171368 standard
0.171316 standard
1.0 standard
0.999483 standard
0.664907 standard
0.171313 standard
0.170402 standard
0.171354 standard
0.171382 standard
0.998664 standard
1.0 standard
0.665419 standard
0.171281 standard
0.169495 standard
0.171385 standard
0.170846 standard
1.0 standard
0.999858 standard
0.666383 standard
0.171454 standard
0.171455 standard
0.171252 standard
0.171252 standard
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