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)

1-(2-Furyl)pentane-1,4-dione

Simulation outputs:

InChI=1S/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02439
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3
Note 1 18,19?20,21
Note 2 17?22

Sample description:

Compound Type Concentration
1-(2-Furyl)pentane-1,4-dione 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

13 14 15 16 17 18 19 20 21 22
13 2.255 -14.0 -14.0 0 0 0 0 0 0 0
14 0 2.255 -14.0 0 0 0 0 0 0 0
15 0 0 2.255 0 0 0 0 0 0 0
16 0 0 0 7.806 1.455 0 0 0 0 1.112
17 0 0 0 0 7.509 0 0 0 0 4.033
18 0 0 0 0 0 2.977 -14.0 6.45 6.45 0
19 0 0 0 0 0 0 2.977 6.45 6.45 0
20 0 0 0 0 0 0 0 3.173 -14.0 0
21 0 0 0 0 0 0 0 0 3.173 0
22 0 0 0 0 0 0 0 0 0 6.69

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.153585 standard
0.331061 standard
0.190459 standard
0.188669 standard
0.331023 standard
0.153578 standard
0.137303 standard
0.137322 standard
0.119698 standard
0.126049 standard
0.127655 standard
0.121876 standard
0.224788 standard
1.0 standard
0.0246901 standard
0.0490971 standard
0.29292 standard
0.530302 standard
0.530466 standard
0.292366 standard
0.0478192 standard
0.0223711 standard
0.125033 standard
0.152573 standard
0.146616 standard
0.112695 standard
0.118533 standard
0.228618 standard
1.0 standard
0.0336502 standard
0.075841 standard
0.261486 standard
0.341915 standard
0.341837 standard
0.261221 standard
0.0754755 standard
0.0330242 standard
0.129087 standard
0.147758 standard
0.126748 standard
0.139544 standard
0.116745 standard
0.11819 standard
0.226388 standard
1.0 standard
0.044001 standard
0.0677662 standard
0.072109 standard
0.244434 standard
0.274545 standard
0.274504 standard
0.244328 standard
0.0719315 standard
0.0674916 standard
0.04373 standard
0.131776 standard
0.144626 standard
0.12512 standard
0.135909 standard
0.119352 standard
0.118529 standard
0.226029 standard
1.0 standard
0.049034 standard
0.0685131 standard
0.0806082 standard
0.240016 standard
0.255612 standard
0.255576 standard
0.239942 standard
0.0805548 standard
0.0683122 standard
0.048836 standard
0.132147 standard
0.144741 standard
0.124342 standard
0.134811 standard
0.119975 standard
0.11868 standard
0.225623 standard
1.0 standard
0.0538933 standard
0.070391 standard
0.0911887 standard
0.237957 standard
0.24185 standard
0.241825 standard
0.238379 standard
0.0911753 standard
0.070225 standard
0.0537386 standard
0.132895 standard
0.143611 standard
0.123889 standard
0.133738 standard
0.12042 standard
0.118393 standard
0.225499 standard
1.0 standard
0.099737 standard
0.265373 standard
0.203082 standard
0.203069 standard
0.265355 standard
0.099712 standard
0.13769 standard
0.139093 standard
0.121568 standard
0.127981 standard
0.126243 standard
0.120875 standard
0.225461 standard
1.0 standard
0.125431 standard
0.300373 standard
0.196645 standard
0.198165 standard
0.300339 standard
0.125418 standard
0.13875 standard
0.138783 standard
0.120508 standard
0.126514 standard
0.126636 standard
0.120747 standard
0.224612 standard
1.0 standard
0.138784 standard
0.317025 standard
0.194022 standard
0.194021 standard
0.317038 standard
0.140201 standard
0.13805 standard
0.13811 standard
0.120315 standard
0.126397 standard
0.126417 standard
0.120382 standard
0.224184 standard
1.0 standard
0.148073 standard
0.326283 standard
0.191264 standard
0.191261 standard
0.32628 standard
0.148069 standard
0.139336 standard
0.139334 standard
0.121443 standard
0.127209 standard
0.125895 standard
0.119666 standard
0.224498 standard
1.0 standard
0.153578 standard
0.331049 standard
0.19045 standard
0.188661 standard
0.331011 standard
0.153571 standard
0.13732 standard
0.13732 standard
0.119727 standard
0.126063 standard
0.127653 standard
0.121869 standard
0.224798 standard
1.0 standard
0.156238 standard
0.332147 standard
0.188169 standard
0.188245 standard
0.335223 standard
0.156148 standard
0.137937 standard
0.137914 standard
0.1207 standard
0.126734 standard
0.126673 standard
0.120705 standard
0.224664 standard
1.0 standard
0.158278 standard
0.334587 standard
0.186606 standard
0.186605 standard
0.334586 standard
0.158277 standard
0.138166 standard
0.138166 standard
0.119576 standard
0.125692 standard
0.12772 standard
0.12228 standard
0.222973 standard
1.0 standard
0.160306 standard
0.335919 standard
0.187169 standard
0.185155 standard
0.33587 standard
0.160298 standard
0.138183 standard
0.138153 standard
0.121751 standard
0.12729 standard
0.127251 standard
0.121641 standard
0.226213 standard
1.0 standard
0.16104 standard
0.336192 standard
0.186574 standard
0.184773 standard
0.337957 standard
0.162596 standard
0.14019 standard
0.140254 standard
0.121825 standard
0.127498 standard
0.127468 standard
0.121814 standard
0.223904 standard
1.0 standard
0.161314 standard
0.337738 standard
0.183809 standard
0.185629 standard
0.337724 standard
0.163106 standard
0.137258 standard
0.137295 standard
0.119059 standard
0.125608 standard
0.128196 standard
0.122504 standard
0.224699 standard
1.0 standard
0.16341 standard
0.337496 standard
0.184999 standard
0.185006 standard
0.337554 standard
0.161674 standard
0.139563 standard
0.139591 standard
0.123345 standard
0.128614 standard
0.125968 standard
0.119713 standard
0.225746 standard
1.0 standard
0.166627 standard
0.339477 standard
0.18333 standard
0.183329 standard
0.339477 standard
0.166627 standard
0.142078 standard
0.135803 standard
0.122131 standard
0.127655 standard
0.124281 standard
0.117579 standard
0.223436 standard
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