Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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6-Chloro-1-benzothiopyran-4-one 1,1-dioxide

Simulation outputs:

InChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02679
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H7ClO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
Note 1 None

Sample description:

Compound Type Concentration
6-Chloro-1-benzothiopyran-4-one 1,1-dioxide 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
15 7.965 8.404 0 0 0 0 2.123
16 0 8.021 0 0 0 0 0
17 0 0 3.999 -14.0 7.53 7.53 0
18 0 0 0 3.999 7.53 7.53 0
19 0 0 0 0 3.999 -14.0 0
20 0 0 0 0 0 3.999 0
21 0 0 0 0 0 0 8.133

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
0.0809891 standard
0.123839 standard
0.160889 standard
0.102666 standard
0.190616 standard
1.0 standard
0.486935 standard
0.280876 standard
1.0 standard
0.455393 standard
0.246074 standard
1.0 standard
0.41734 standard
0.222587 standard
1.0 standard
0.397963 standard
0.217192 standard
1.0 standard
0.377469 standard
0.214286 standard
1.0 standard
0.0539144 standard
0.185496 standard
0.226359 standard
0.0659159 standard
0.200448 standard
1.0 standard
0.0652904 standard
0.15104 standard
0.191032 standard
0.0811523 standard
0.194831 standard
1.0 standard
0.0721821 standard
0.13608 standard
0.175745 standard
0.0903101 standard
0.191777 standard
1.0 standard
0.0771299 standard
0.128599 standard
0.166971 standard
0.0979247 standard
0.19082 standard
1.0 standard
0.0809782 standard
0.123936 standard
0.160817 standard
0.102008 standard
0.190162 standard
1.0 standard
0.0826156 standard
0.119064 standard
0.156503 standard
0.106028 standard
0.190474 standard
1.0 standard
0.0837103 standard
0.117688 standard
0.155052 standard
0.107785 standard
0.188775 standard
1.0 standard
0.0846841 standard
0.116854 standard
0.153278 standard
0.109074 standard
0.187647 standard
1.0 standard
0.0876497 standard
0.114703 standard
0.150334 standard
0.111451 standard
0.191279 standard
1.0 standard
0.0867239 standard
0.113612 standard
0.149368 standard
0.112346 standard
0.186575 standard
1.0 standard
0.087096 standard
0.114872 standard
0.148519 standard
0.113002 standard
0.190008 standard
1.0 standard
0.092084 standard
0.112432 standard
0.144785 standard
0.117495 standard
0.185783 standard
0.185782 standard
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