Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Harmalol

Simulation outputs:

InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02012
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3
Note 1 21,22?23,24

Sample description:

Compound Type Concentration
Harmalol Solute 100mM
DMSO Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

16 17 18 20 19 25 21 22 23 24
16 2.667 0 0 0 0 0 0 0 0 0
17 0 2.667 0 0 0 0 0 0 0 0
18 0 0 2.667 0 0 0 0 0 0 0
20 0 0 0 7.581 8.982 0 0 0 0 0
19 0 0 0 0 6.763 2.091 0 0 0 0
25 0 0 0 0 0 6.868 0 0 0 0
21 0 0 0 0 0 0 3.127 -12.0 8.83 8.83
22 0 0 0 0 0 0 0 3.127 8.83 8.83
23 0 0 0 0 0 0 0 0 3.811 0
24 0 0 0 0 0 0 0 0 0 3.811

Spectra

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

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PPM Amplitude Peak Type
2.66751 1.0 standard
3.10929 0.16156 standard
3.12692 0.333104 standard
3.14459 0.178517 standard
3.79388 0.178514 standard
3.81152 0.334045 standard
3.82917 0.16153 standard
6.75248 0.0984072 standard
6.75632 0.103712 standard
6.77042 0.099954 standard
6.77427 0.104791 standard
6.86632 0.204023 standard
6.87015 0.194062 standard
7.57198 0.169669 standard
7.58993 0.167863 standard
2.66752 1.0 standard
2.84059 0.067226 standard
2.91824 0.070586 standard
3.02334 0.0797622 standard
3.12394 0.219358 standard
3.29005 0.194016 standard
3.31614 0.210317 standard
3.62233 0.209525 standard
3.64836 0.193062 standard
3.81453 0.216669 standard
3.91498 0.075262 standard
4.01962 0.061157 standard
4.09589 0.047404 standard
6.6119 0.0676322 standard
6.65797 0.093631 standard
6.86335 0.463481 standard
7.48757 0.164818 standard
7.70335 0.0988801 standard
2.66751 1.0 standard
2.95131 0.0691501 standard
2.98367 0.0760315 standard
3.12459 0.222453 standard
3.25087 0.177355 standard
3.26222 0.182858 standard
3.67624 0.182352 standard
3.81388 0.221355 standard
3.95475 0.073439 standard
3.98707 0.065888 standard
6.66526 0.0754394 standard
6.69683 0.0986052 standard
6.85164 0.366791 standard
7.51531 0.186771 standard
7.65993 0.131445 standard
2.66751 1.0 standard
3.00192 0.0833156 standard
3.01717 0.0872472 standard
3.12434 0.23745 standard
3.2291 0.178373 standard
3.70918 0.177481 standard
3.81414 0.237225 standard
3.92129 0.0862182 standard
3.9364 0.082196 standard
6.6911 0.080487 standard
6.71489 0.10074 standard
6.82657 0.181022 standard
6.85751 0.261922 standard
6.88016 0.169362 standard
7.52958 0.188429 standard
7.6398 0.144531 standard
2.66751 1.0 standard
3.01851 0.090609 standard
3.02843 0.0934412 standard
3.12415 0.246426 standard
3.21786 0.17848 standard
3.7205 0.177562 standard
3.81433 0.246062 standard
3.91003 0.0925741 standard
3.91992 0.089688 standard
6.6995 0.0821616 standard
6.72068 0.101196 standard
6.79934 0.0973131 standard
6.8198 0.158899 standard
6.85862 0.246853 standard
6.87928 0.17221 standard
7.53469 0.186888 standard
7.6331 0.148838 standard
2.66751 1.0 standard
3.03731 0.0996783 standard
3.12399 0.255598 standard
3.20924 0.178793 standard
3.72919 0.179202 standard
3.81447 0.255465 standard
3.90114 0.0990106 standard
6.70616 0.0835401 standard
6.72529 0.101392 standard
6.79579 0.097413 standard
6.81449 0.14664 standard
6.85949 0.238225 standard
6.87827 0.174638 standard
7.53891 0.185762 standard
7.6277 0.15125 standard
2.66751 1.0 standard
3.08176 0.13941 standard
3.12576 0.310727 standard
3.16978 0.18214 standard
3.76869 0.182062 standard
3.8127 0.310611 standard
3.85671 0.139282 standard
6.73555 0.0911773 standard
6.74514 0.102533 standard
6.78028 0.0997671 standard
6.78998 0.116195 standard
6.86355 0.213154 standard
6.87325 0.185547 standard
7.55909 0.177805 standard
7.60386 0.160003 standard
2.66751 1.0 standard
3.09715 0.15219 standard
3.12653 0.325242 standard
3.15589 0.180612 standard
3.78252 0.17963 standard
3.81192 0.326225 standard
3.84131 0.15213 standard
6.74498 0.0946035 standard
6.75138 0.103075 standard
6.77492 0.100507 standard
6.78133 0.109995 standard
6.86511 0.208324 standard
6.8715 0.190452 standard
7.56618 0.173963 standard
7.59607 0.163625 standard
2.66751 1.0 standard
3.10478 0.15808 standard
3.12682 0.33161 standard
3.1489 0.179071 standard
3.78956 0.179049 standard
3.81165 0.331564 standard
3.83368 0.158052 standard
6.74965 0.0973982 standard
6.75451 0.104315 standard
6.77216 0.0996309 standard
6.77691 0.106066 standard
6.86585 0.205295 standard
6.87071 0.191899 standard
7.5698 0.169884 standard
7.59221 0.167627 standard
2.66751 1.0 standard
3.10929 0.16156 standard
3.12692 0.333103 standard
3.14459 0.178512 standard
3.79388 0.17851 standard
3.81152 0.33406 standard
3.82917 0.161531 standard
6.75248 0.0986206 standard
6.75632 0.103812 standard
6.77042 0.0997978 standard
6.77427 0.104726 standard
6.86632 0.20405 standard
6.87015 0.19405 standard
7.57198 0.169668 standard
7.58993 0.167674 standard
2.66751 1.0 standard
3.11232 0.163248 standard
3.12699 0.334788 standard
3.14171 0.176346 standard
3.7967 0.177361 standard
3.81148 0.334792 standard
3.82615 0.163235 standard
6.75433 0.0994705 standard
6.75754 0.104011 standard
6.7693 0.100217 standard
6.7725 0.103031 standard
6.86669 0.202564 standard
6.86989 0.195198 standard
7.57347 0.168777 standard
7.58844 0.168589 standard
2.66751 1.0 standard
3.11445 0.167633 standard
3.12704 0.335947 standard
3.13963 0.173726 standard
3.79879 0.172674 standard
3.81143 0.335772 standard
3.82402 0.167621 standard
6.7557 0.100808 standard
6.75844 0.102655 standard
6.76849 0.100503 standard
6.77123 0.103044 standard
6.86687 0.201132 standard
6.86962 0.196806 standard
7.57446 0.168752 standard
7.58735 0.168688 standard
2.66751 1.0 standard
3.11534 0.167748 standard
3.12704 0.335738 standard
3.13884 0.17336 standard
3.79963 0.173354 standard
3.81143 0.335731 standard
3.82312 0.16774 standard
6.75618 0.100821 standard
6.75875 0.102602 standard
6.76818 0.101734 standard
6.77074 0.101719 standard
6.86697 0.199863 standard
6.86953 0.198019 standard
7.57495 0.168614 standard
7.58685 0.168787 standard
2.66751 1.0 standard
3.11604 0.167745 standard
3.12707 0.336117 standard
3.13809 0.173858 standard
3.80032 0.173042 standard
3.81138 0.336994 standard
3.82243 0.167717 standard
6.75668 0.101109 standard
6.75905 0.102805 standard
6.76787 0.102009 standard
6.77025 0.101949 standard
6.86706 0.200316 standard
6.86943 0.198597 standard
7.57525 0.168768 standard
7.58646 0.168734 standard
2.66751 1.0 standard
3.11727 0.168722 standard
3.12709 0.336874 standard
3.1369 0.173476 standard
3.80156 0.173474 standard
3.81138 0.336892 standard
3.82114 0.167796 standard
6.75746 0.101263 standard
6.75955 0.102816 standard
6.76736 0.101049 standard
6.76957 0.100838 standard
6.86714 0.198166 standard
6.86935 0.196674 standard
7.57585 0.168674 standard
7.58586 0.168737 standard
2.66751 1.0 standard
3.11782 0.169995 standard
3.12709 0.336804 standard
3.13641 0.171041 standard
3.80206 0.171037 standard
3.81138 0.336795 standard
3.82065 0.169991 standard
6.75775 0.100989 standard
6.75976 0.102476 standard
6.76716 0.101953 standard
6.76917 0.101724 standard
6.86725 0.199902 standard
6.86925 0.198512 standard
7.57614 0.168764 standard
7.58556 0.168764 standard
2.66751 1.0 standard
3.11827 0.171029 standard
3.12709 0.33673 standard
3.13591 0.171028 standard
3.80255 0.171022 standard
3.81138 0.336568 standard
3.8202 0.171023 standard
6.75804 0.101219 standard
6.75996 0.102191 standard
6.76696 0.101855 standard
6.76888 0.101572 standard
6.86724 0.199273 standard
6.86916 0.198583 standard
7.57634 0.168724 standard
7.58537 0.168724 standard
2.66751 1.0 standard
3.11906 0.170944 standard
3.12709 0.336577 standard
3.13512 0.170943 standard
3.80334 0.170942 standard
3.81138 0.336514 standard
3.81936 0.171502 standard
6.75853 0.101342 standard
6.76026 0.102302 standard
6.76666 0.102171 standard
6.76839 0.101321 standard
6.86733 0.199188 standard
6.86907 0.199189 standard
7.57684 0.168768 standard
7.58497 0.168635 standard
2.66751 1.0 standard
3.12035 0.170964 standard
3.12714 0.336435 standard
3.13393 0.170964 standard
3.80453 0.170961 standard
3.81133 0.336433 standard
3.81812 0.170962 standard
6.75931 0.101537 standard
6.76077 0.102325 standard
6.76625 0.102497 standard
6.76771 0.101573 standard
6.86752 0.19968 standard
6.86898 0.199608 standard
7.57743 0.169027 standard
7.58427 0.168897 standard
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