Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

5-Methoxytryptamine

Simulation outputs:

InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01892
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Note 1 24?25
Note 2 18?19

Sample description:

Compound Type Concentration
5_methoxytryptamine Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 24 18 19 25 20 21 22 23
15 3.754 -11.5 -11.5 0 0 0 0 0 0 0 0
16 0 3.754 -11.5 0 0 0 0 0 0 0 0
17 0 0 3.754 0 0 0 0 0 0 0 0
24 0 0 0 6.987 0 2.259 0 0 0 0 0
18 0 0 0 0 7.217 8.931 0 0 0 0 0
19 0 0 0 0 0 6.705 0 0 0 0 0
25 0 0 0 0 0 0 7.078 0 0 0 0
20 0 0 0 0 0 0 0 2.801 -12.4 7.289 7.289
21 0 0 0 0 0 0 0 0 2.801 7.289 7.289
22 0 0 0 0 0 0 0 0 0 2.716 -12.4
23 0 0 0 0 0 0 0 0 0 0 2.716

Spectra

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

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PPM Amplitude Peak Type
2.69984 0.08643 standard
2.70158 0.0906905 standard
2.71571 0.250231 standard
2.72944 0.195794 standard
2.78768 0.195773 standard
2.80142 0.249223 standard
2.81558 0.0918172 standard
3.7538 1.0 standard
6.69332 0.0954855 standard
6.69763 0.0966215 standard
6.71116 0.103189 standard
6.71547 0.102132 standard
6.98472 0.194301 standard
6.98903 0.194316 standard
7.07803 0.333455 standard
7.20836 0.174518 standard
7.22621 0.16303 standard
2.75853 0.980852 standard
3.7538 1.0 standard
6.54346 0.0579621 standard
6.59385 0.0709522 standard
6.76544 0.122837 standard
6.81529 0.172704 standard
6.96441 0.252289 standard
7.01738 0.228628 standard
7.07874 0.406537 standard
7.12618 0.308413 standard
7.35104 0.106508 standard
2.51392 0.0123711 standard
2.52979 0.0124981 standard
2.6144 0.0342061 standard
2.75856 0.825381 standard
2.90273 0.0343721 standard
2.98793 0.0127881 standard
3.0038 0.0126871 standard
3.7538 1.0 standard
6.60171 0.0689141 standard
6.63628 0.0807941 standard
6.74995 0.116558 standard
6.78443 0.14391 standard
6.97065 0.226231 standard
7.00537 0.196995 standard
7.07802 0.356802 standard
7.15332 0.233482 standard
7.30177 0.124512 standard
2.56867 0.0153881 standard
2.59386 0.0164771 standard
2.6388 0.0378052 standard
2.72006 0.303185 standard
2.75856 0.676902 standard
2.79707 0.303259 standard
2.87833 0.0378863 standard
2.92336 0.0165981 standard
2.94841 0.015536 standard
3.7538 1.0 standard
6.62929 0.0753631 standard
6.65548 0.0858261 standard
6.74056 0.112986 standard
6.76681 0.13122 standard
6.97432 0.21475 standard
7.00051 0.191254 standard
7.07801 0.345214 standard
7.16734 0.210764 standard
7.27874 0.135115 standard
2.58732 0.0171311 standard
2.61459 0.0194291 standard
2.64686 0.039723 standard
2.71864 0.288147 standard
2.75857 0.596999 standard
2.79849 0.288814 standard
2.87025 0.039795 standard
2.90253 0.0195111 standard
2.92981 0.0172272 standard
3.7538 1.0 standard
6.63817 0.0771156 standard
6.66158 0.0867808 standard
6.73722 0.111206 standard
6.76062 0.126521 standard
6.97562 0.212642 standard
6.99898 0.191007 standard
7.07802 0.340559 standard
7.17233 0.205716 standard
7.27136 0.139288 standard
2.6022 0.0189961 standard
2.63185 0.0235701 standard
2.65324 0.04196 standard
2.71777 0.280735 standard
2.75484 0.521492 standard
2.76229 0.521497 standard
2.79936 0.280883 standard
2.8639 0.042007 standard
2.88537 0.0236251 standard
2.9149 0.019065 standard
3.7538 1.0 standard
6.6452 0.0790492 standard
6.6664 0.088203 standard
6.73443 0.110308 standard
6.7555 0.123626 standard
6.9767 0.210505 standard
6.99778 0.190555 standard
7.07802 0.339243 standard
7.17636 0.201453 standard
7.26551 0.142166 standard
2.66652 0.038955 standard
2.68309 0.0624472 standard
2.69189 0.0632435 standard
2.71559 0.237772 standard
2.74392 0.265827 standard
2.77321 0.265831 standard
2.80154 0.237854 standard
2.82525 0.0634123 standard
2.83392 0.062626 standard
2.85061 0.038923 standard
3.7538 1.0 standard
6.67591 0.0886059 standard
6.68646 0.0944579 standard
6.72051 0.105513 standard
6.73106 0.110794 standard
6.98163 0.201368 standard
6.99222 0.190628 standard
7.07803 0.334448 standard
7.19577 0.183752 standard
7.24039 0.154872 standard
2.68579 0.0566907 standard
2.69305 0.0692827 standard
2.70683 0.09805 standard
2.7157 0.227472 standard
2.73716 0.216286 standard
2.77996 0.216292 standard
2.80142 0.227685 standard
2.8103 0.0980763 standard
2.82407 0.0692897 standard
2.83134 0.0566968 standard
3.7538 1.0 standard
6.68569 0.0917967 standard
6.6928 0.0962606 standard
6.71542 0.103598 standard
6.72253 0.106574 standard
6.98331 0.198675 standard
6.99041 0.191424 standard
7.07803 0.333707 standard
7.20261 0.178507 standard
7.23241 0.1593 standard
2.69475 0.0725695 standard
2.69834 0.0800507 standard
2.71573 0.235735 standard
2.73244 0.200685 standard
2.78454 0.197757 standard
2.8014 0.237409 standard
2.81879 0.0800198 standard
2.82238 0.0725518 standard
3.7538 1.0 standard
6.69048 0.0948841 standard
6.69581 0.0959944 standard
6.71279 0.102789 standard
6.71812 0.104686 standard
6.98416 0.196322 standard
6.98949 0.193466 standard
7.07803 0.333665 standard
7.20618 0.176042 standard
7.22849 0.16171 standard
2.70154 0.0918464 standard
2.71571 0.25043 standard
2.72942 0.192234 standard
2.78768 0.195764 standard
2.80142 0.249783 standard
2.81558 0.0918313 standard
3.7538 1.0 standard
6.69332 0.0955154 standard
6.69763 0.0966513 standard
6.71116 0.103219 standard
6.71547 0.102162 standard
6.98472 0.19436 standard
6.98903 0.194376 standard
7.07803 0.333584 standard
7.20836 0.174582 standard
7.22621 0.163093 standard
2.70384 0.100515 standard
2.7157 0.265987 standard
2.7274 0.189616 standard
2.78973 0.189613 standard
2.80143 0.265785 standard
2.81335 0.10255 standard
3.7538 1.0 standard
6.69518 0.0962437 standard
6.69874 0.0973641 standard
6.71005 0.102849 standard
6.7136 0.101794 standard
6.9851 0.194682 standard
6.98865 0.194691 standard
7.07803 0.333437 standard
7.20975 0.173554 standard
7.22462 0.163986 standard
2.70533 0.112423 standard
2.71575 0.279625 standard
2.72589 0.191128 standard
2.79124 0.191138 standard
2.80137 0.279843 standard
2.8117 0.112558 standard
3.7538 1.0 standard
6.69655 0.0963017 standard
6.69965 0.0974375 standard
6.70935 0.102877 standard
6.71233 0.101833 standard
6.98528 0.193982 standard
6.98837 0.193988 standard
7.07803 0.333341 standard
7.21084 0.172842 standard
7.22353 0.164645 standard
2.70607 0.117417 standard
2.71578 0.284517 standard
2.72534 0.189493 standard
2.79179 0.189524 standard
2.80135 0.288572 standard
2.81106 0.117384 standard
3.7538 1.0 standard
6.69715 0.0970798 standard
6.69994 0.0981759 standard
6.70904 0.102579 standard
6.71184 0.101533 standard
6.98548 0.195223 standard
6.98827 0.195227 standard
7.07803 0.333273 standard
7.21124 0.172517 standard
7.22314 0.164867 standard
2.7067 0.119865 standard
2.71578 0.288835 standard
2.72479 0.188914 standard
2.79234 0.188943 standard
2.80131 0.291635 standard
2.81039 0.123091 standard
3.7538 1.0 standard
6.69753 0.0965334 standard
6.70025 0.0976729 standard
6.70874 0.102624 standard
6.71135 0.101576 standard
6.98547 0.193843 standard
6.98819 0.193846 standard
7.07803 0.333473 standard
7.21153 0.172365 standard
7.22274 0.165189 standard
2.70781 0.129032 standard
2.71587 0.300838 standard
2.72389 0.189793 standard
2.79323 0.189795 standard
2.80125 0.300957 standard
2.80932 0.129035 standard
3.7538 1.0 standard
6.69832 0.0983882 standard
6.70076 0.0995332 standard
6.70823 0.099534 standard
6.71067 0.0983883 standard
6.98566 0.1953 standard
6.98799 0.195302 standard
7.07803 0.333429 standard
7.21223 0.168776 standard
7.22214 0.168772 standard
2.70825 0.132349 standard
2.71588 0.302943 standard
2.72355 0.191032 standard
2.79358 0.191064 standard
2.80121 0.305888 standard
2.80888 0.132305 standard
3.7538 1.0 standard
6.69871 0.099063 standard
6.70096 0.100193 standard
6.70803 0.100194 standard
6.71027 0.099063 standard
6.98576 0.194679 standard
6.988 0.194681 standard
7.07803 0.333497 standard
7.21243 0.168799 standard
7.22185 0.168796 standard
2.70864 0.132082 standard
2.71593 0.30841 standard
2.72315 0.18802 standard
2.79398 0.188022 standard
2.8012 0.308463 standard
2.80848 0.132084 standard
3.7538 1.0 standard
6.69901 0.0999102 standard
6.70105 0.100944 standard
6.70792 0.0998626 standard
6.71008 0.0987748 standard
6.98575 0.1942 standard
6.9879 0.194202 standard
7.07803 0.333412 standard
7.21268 0.168328 standard
7.22165 0.168743 standard
2.70938 0.135655 standard
2.71597 0.312132 standard
2.72255 0.192303 standard
2.79452 0.187585 standard
2.80115 0.31218 standard
2.80774 0.135651 standard
3.7538 1.0 standard
6.69949 0.0986466 standard
6.70146 0.0997738 standard
6.70763 0.100956 standard
6.70948 0.0998899 standard
6.98584 0.193886 standard
6.98781 0.193887 standard
7.07803 0.333253 standard
7.21312 0.168729 standard
7.22115 0.168727 standard
2.71047 0.143862 standard
2.71604 0.320011 standard
2.72161 0.189914 standard
2.79551 0.189931 standard
2.80109 0.320845 standard
2.80666 0.143877 standard
3.7538 1.0 standard
6.70029 0.0997341 standard
6.70186 0.100784 standard
6.70712 0.099453 standard
6.70881 0.098334 standard
6.98604 0.196045 standard
6.98761 0.196046 standard
7.07803 0.333253 standard
7.21372 0.168703 standard
7.22056 0.168701 standard
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