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)

3,4-Dihydro-2H-1,4-benzoxazine

Simulation outputs:

InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02587
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2
Note 1 15,16?17,18
Note 2 13?14
Note 3 11?12

Sample description:

Compound Type Concentration
3,4-Dihydro-2H-1,4-benzoxazine 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
11 6.876 7.933 7.304 1.188 0 0 0 0
12 0 6.808 1.53 7.304 0 0 0 0
13 0 0 6.816 0 0 0 0 0
14 0 0 0 6.837 0 0 0 0
15 0 0 0 0 3.341 -14.0 4.449 4.449
16 0 0 0 0 0 3.341 4.449 4.449
17 0 0 0 0 0 0 4.255 -14.0
18 0 0 0 0 0 0 0 4.255

Spectra

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

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PPM Amplitude Peak Type
3.33373 0.562983 standard
3.34093 1.00033 standard
3.34819 0.561614 standard
4.24793 0.562985 standard
4.25513 1.00033 standard
4.26239 0.561615 standard
6.79477 0.138981 standard
6.80784 0.60201 standard
6.82049 0.766787 standard
6.83285 0.547068 standard
6.8438 0.287385 standard
6.86419 0.291108 standard
6.87628 0.36402 standard
6.88852 0.149305 standard
3.22885 0.131994 standard
3.33508 0.276112 standard
3.44224 0.192683 standard
4.15387 0.192749 standard
4.26104 0.276133 standard
4.36732 0.132135 standard
6.83445 1.0 standard
3.26661 0.150453 standard
3.33817 0.299576 standard
3.41021 0.192988 standard
4.18585 0.193024 standard
4.2579 0.299606 standard
4.32953 0.15052 standard
6.83467 1.0 standard
3.28546 0.169314 standard
3.33939 0.327182 standard
3.39353 0.20282 standard
4.20259 0.202807 standard
4.25671 0.327152 standard
4.31061 0.16938 standard
6.83455 1.0 standard
3.29176 0.179461 standard
3.33971 0.343333 standard
3.38785 0.209611 standard
4.20827 0.209764 standard
4.25636 0.343334 standard
4.30442 0.179355 standard
6.83428 1.00001 standard
3.29674 0.190202 standard
3.33994 0.360175 standard
3.3833 0.217621 standard
4.21283 0.217635 standard
4.25612 0.360206 standard
4.29938 0.190083 standard
6.8339 1.0 standard
3.31905 0.29356 standard
3.34072 0.535249 standard
3.36242 0.308683 standard
4.23371 0.308687 standard
4.25537 0.535151 standard
4.27707 0.29357 standard
6.82936 1.0 standard
6.8469 0.481436 standard
6.88028 0.162299 standard
6.90341 0.0667735 standard
3.32638 0.365853 standard
3.34086 0.656188 standard
3.3553 0.372091 standard
4.24077 0.371899 standard
4.25523 0.656059 standard
4.26969 0.366059 standard
6.78192 0.0727988 standard
6.80488 0.340372 standard
6.8261 1.0 standard
6.85329 0.355322 standard
6.87769 0.215827 standard
6.8993 0.073745 standard
3.33005 0.510998 standard
3.34091 0.909345 standard
3.35177 0.511221 standard
4.24436 0.511379 standard
4.25518 0.909167 standard
4.26607 0.510858 standard
6.78799 0.10999 standard
6.80557 0.533358 standard
6.82355 1.00003 standard
6.84699 0.264999 standard
6.85871 0.321935 standard
6.87667 0.315513 standard
6.89432 0.113473 standard
3.33223 0.561237 standard
3.34094 0.999275 standard
3.34964 0.561238 standard
4.24653 0.5634 standard
4.25513 1.00022 standard
4.26384 0.561383 standard
6.79208 0.130979 standard
6.80679 0.627651 standard
6.82146 0.902658 standard
6.83057 0.599611 standard
6.84497 0.277826 standard
6.86202 0.310489 standard
6.87636 0.356289 standard
6.89084 0.137312 standard
3.33373 0.562999 standard
3.34093 1.00033 standard
3.34819 0.561629 standard
4.24793 0.563001 standard
4.25513 1.00033 standard
4.26239 0.561631 standard
6.79477 0.139239 standard
6.80784 0.601933 standard
6.82049 0.76689 standard
6.83285 0.546993 standard
6.8438 0.287324 standard
6.86419 0.291087 standard
6.87628 0.364137 standard
6.88852 0.149276 standard
3.33475 0.562664 standard
3.34093 1.00045 standard
3.34718 0.561495 standard
4.24895 0.562665 standard
4.25513 1.00045 standard
4.26138 0.561496 standard
6.79675 0.1458 standard
6.80841 0.524985 standard
6.82009 0.649714 standard
6.83345 0.523785 standard
6.84289 0.297511 standard
6.86576 0.280876 standard
6.87628 0.3749 standard
6.88672 0.158092 standard
3.33518 0.562412 standard
3.34096 1.00013 standard
3.34674 0.562141 standard
4.24938 0.563163 standard
4.25513 0.999997 standard
4.26094 0.561397 standard
6.79755 0.147034 standard
6.8079 0.486297 standard
6.80991 0.486092 standard
6.81995 0.603218 standard
6.83359 0.515629 standard
6.84254 0.303999 standard
6.86631 0.276919 standard
6.87621 0.376474 standard
6.88602 0.161746 standard
3.33552 0.560531 standard
3.34099 1.0 standard
3.3464 0.56243 standard
4.24972 0.562255 standard
4.25514 1.00013 standard
4.26055 0.562255 standard
6.79813 0.149969 standard
6.80777 0.463188 standard
6.8106 0.466094 standard
6.81714 0.487253 standard
6.81984 0.571881 standard
6.83381 0.506513 standard
6.84224 0.310787 standard
6.86688 0.270697 standard
6.87619 0.382938 standard
6.88542 0.165263 standard
3.33615 0.561407 standard
3.34099 1.0 standard
3.34577 0.562824 standard
4.25035 0.563244 standard
4.25513 0.999207 standard
4.25997 0.561036 standard
6.79934 0.153842 standard
6.8077 0.428328 standard
6.8128 0.458012 standard
6.81588 0.446105 standard
6.81947 0.519136 standard
6.83402 0.501861 standard
6.84167 0.319562 standard
6.86778 0.267513 standard
6.87612 0.384137 standard
6.88427 0.169523 standard
3.33639 0.560506 standard
3.34099 1.0 standard
3.34553 0.562848 standard
4.25054 0.56084 standard
4.25514 0.998213 standard
4.25973 0.56084 standard
6.7997 0.157763 standard
6.80762 0.420961 standard
6.8132 0.481414 standard
6.81941 0.503001 standard
6.83415 0.498014 standard
6.84142 0.319063 standard
6.86814 0.265078 standard
6.87606 0.390572 standard
6.88385 0.171603 standard
3.33663 0.561608 standard
3.34098 1.0 standard
3.34534 0.561608 standard
4.25084 0.563945 standard
4.25514 1.00091 standard
4.25944 0.563945 standard
6.80024 0.157842 standard
6.80767 0.417064 standard
6.81341 0.512822 standard
6.81928 0.493131 standard
6.83428 0.495783 standard
6.84124 0.329024 standard
6.86849 0.263874 standard
6.87602 0.394051 standard
6.88343 0.174308 standard
3.3376 0.559403 standard
3.34099 1.0 standard
3.34427 0.564619 standard
4.2518 0.562008 standard
4.25514 0.998287 standard
4.25847 0.562008 standard
6.80205 0.166521 standard
6.8077 0.394271 standard
6.8134 0.60995 standard
6.81867 0.448169 standard
6.8349 0.477469 standard
6.84029 0.342182 standard
6.87005 0.250002 standard
6.87587 0.399261 standard
6.88154 0.181803 standard
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