Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

9-Hydroxyfluorene

Simulation outputs:

InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02791
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
Note 1 21,22?19,20
Note 2 17,18?15,16
Note 3 CDCl3 - 7.25
Note 4 Contaminant 1.8

Sample description:

Compound Type Concentration
9-hydroxyfluorene Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

15 17 19 21 23 18 16 20 22
15 7.316 7.551 1.898 6.006 0 0 0 0 0
17 0 7.385 6.006 1.898 0 0 0 0 0
19 0 0 7.643 0 0 0 0 0 0
21 0 0 0 7.629 0 0 0 0 0
23 0 0 0 0 5.562 0 0 0 0
18 0 0 0 0 0 7.317 7.551 1.898 6.006
16 0 0 0 0 0 0 7.385 6.006 1.898
20 0 0 0 0 0 0 0 7.646 0
22 0 0 0 0 0 0 0 0 7.627

Spectra

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

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PPM Amplitude Peak Type
1.125e-06 standard
0.80743 standard
0.190287 standard
0.205113 standard
0.498581 standard
0.380545 standard
0.366968 standard
0.354565 standard
0.313214 standard
0.342117 standard
0.400022 standard
0.517039 standard
0.227199 standard
0.209366 standard
0.554385 standard
0.565597 standard
1.00003 standard
0.523991 standard
0.49645 standard
4.3125e-05 standard
0.539611 standard
0.322064 standard
0.64062 standard
0.965963 standard
1.0 standard
0.685484 standard
0.286682 standard
2.7125e-05 standard
0.7578 standard
0.081404 standard
0.549471 standard
0.933265 standard
0.929811 standard
0.890946 standard
0.295618 standard
0.98307 standard
1.0 standard
0.5056 standard
1.7125e-05 standard
0.827421 standard
0.0673754 standard
0.104511 standard
0.645163 standard
0.995804 standard
0.96649 standard
0.772768 standard
0.205422 standard
0.152455 standard
0.869155 standard
0.983387 standard
1.0 standard
0.694386 standard
1.3125e-05 standard
0.825014 standard
0.073954 standard
0.110746 standard
0.497423 standard
0.701818 standard
0.971689 standard
1.0 standard
0.712303 standard
0.194293 standard
0.127582 standard
0.81056 standard
0.992564 standard
0.967013 standard
0.739974 standard
0.477972 standard
1.0125e-05 standard
0.795307 standard
0.0764822 standard
0.112715 standard
0.466831 standard
0.709669 standard
0.903569 standard
0.935389 standard
0.645303 standard
0.179492 standard
0.119996 standard
0.741996 standard
1.0 standard
0.921996 standard
0.761221 standard
0.462861 standard
3.125e-06 standard
0.780302 standard
0.131553 standard
0.156451 standard
0.46068 standard
0.392799 standard
0.487291 standard
0.71281 standard
0.459458 standard
0.422336 standard
0.51261 standard
0.187005 standard
0.158769 standard
0.584455 standard
0.708285 standard
0.790178 standard
1.00002 standard
0.651985 standard
0.598228 standard
0.465761 standard
1.125e-06 standard
0.782419 standard
0.164526 standard
0.183963 standard
0.477275 standard
0.378034 standard
0.386048 standard
0.375259 standard
0.321399 standard
0.356389 standard
0.395425 standard
0.498908 standard
0.204864 standard
0.186242 standard
0.549961 standard
0.572011 standard
1.00005 standard
0.968197 standard
0.522839 standard
0.477552 standard
1.125e-06 standard
0.807331 standard
0.190272 standard
0.205102 standard
0.498578 standard
0.380589 standard
0.367005 standard
0.354598 standard
0.313233 standard
0.342145 standard
0.400072 standard
0.517047 standard
0.227194 standard
0.209356 standard
0.554395 standard
0.565612 standard
1.00003 standard
0.522663 standard
0.49499 standard
1.125e-06 standard
1.0 standard
0.252828 standard
0.269715 standard
0.625174 standard
0.470873 standard
0.430267 standard
0.41175 standard
0.37436 standard
0.401275 standard
0.481707 standard
0.629066 standard
0.293016 standard
0.274059 standard
0.66911 standard
0.687122 standard
0.706628 standard
0.862864 standard
0.888467 standard
0.743514 standard
0.642873 standard
0.619314 standard
1.0 standard
0.264697 standard
0.28053 standard
0.624466 standard
0.46182 standard
0.414475 standard
0.397464 standard
0.370361 standard
0.390873 standard
0.478165 standard
0.632915 standard
0.298096 standard
0.280277 standard
0.665049 standard
0.688008 standard
0.674448 standard
0.687433 standard
0.718914 standard
0.702424 standard
0.642857 standard
0.621768 standard
1.0 standard
0.274149 standard
0.288916 standard
0.629468 standard
0.404907 standard
0.388906 standard
0.364581 standard
0.383377 standard
0.473787 standard
0.631658 standard
0.303975 standard
0.28718 standard
0.655486 standard
0.677515 standard
0.658451 standard
0.651169 standard
0.684315 standard
0.687931 standard
0.64511 standard
0.625714 standard
1.0 standard
0.27514 standard
0.290819 standard
0.626 standard
0.396944 standard
0.380785 standard
0.362207 standard
0.380043 standard
0.474992 standard
0.631505 standard
0.306804 standard
0.290231 standard
0.662385 standard
0.682318 standard
0.65519 standard
0.644308 standard
0.67594 standard
0.683924 standard
0.646883 standard
0.627865 standard
1.0 standard
0.279394 standard
0.294508 standard
0.631099 standard
0.391124 standard
0.374426 standard
0.357258 standard
0.375452 standard
0.635945 standard
0.309597 standard
0.293757 standard
0.655987 standard
0.676459 standard
0.656193 standard
0.642682 standard
0.668408 standard
0.678121 standard
0.642801 standard
0.623558 standard
1.0 standard
0.281546 standard
0.296687 standard
0.633825 standard
0.385474 standard
0.369531 standard
0.35973 standard
0.376047 standard
0.633692 standard
0.310553 standard
0.294499 standard
0.64688 standard
0.667573 standard
0.648011 standard
0.631423 standard
0.667251 standard
0.680213 standard
0.64614 standard
0.627593 standard
1.0 standard
0.288147 standard
0.303653 standard
0.625826 standard
0.386469 standard
0.371208 standard
0.356451 standard
0.372337 standard
0.634197 standard
0.313576 standard
0.298945 standard
0.652974 standard
0.672628 standard
0.661941 standard
0.638595 standard
0.661471 standard
0.67487 standard
0.643239 standard
0.625156 standard
1.0 standard
0.294988 standard
0.309405 standard
0.63556 standard
0.379001 standard
0.363653 standard
0.356054 standard
0.371838 standard
0.628814 standard
0.312144 standard
0.296493 standard
0.641671 standard
0.660538 standard
0.66387 standard
0.648106 standard
0.660756 standard
0.674661 standard
0.644869 standard
0.627024 standard
1.0 standard
0.294065 standard
0.30921 standard
0.622809 standard
0.371688 standard
0.355685 standard
0.355198 standard
0.370141 standard
0.639807 standard
0.319066 standard
0.305119 standard
0.632576 standard
0.652195 standard
0.654567 standard
0.637245 standard
0.660555 standard
0.67531 standard
0.64872 standard
0.631087 standard
1.0 standard
0.306532 standard
0.319728 standard
0.628 standard
0.366883 standard
0.351913 standard
0.351917 standard
0.367201 standard
0.639411 standard
0.314965 standard
0.299864 standard
0.648436 standard
0.665311 standard
0.654003 standard
0.636713 standard
0.63671 standard
0.654 standard
0.665307 standard
0.64843 standard
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