5-Methoxy-3-indoleacetic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01760
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
	Note 1	Ethanol 5.3603,3.5893,1.1470

Sample description:

Compound	Type	Concentration
5-methoxy-3-indoleacetic acid	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	16	17	18	23	20	19	24	21	22
16	3.819	-11.5	-11.5	0	0	0	0	0	0
17	0	3.819	-11.5	0	0	0	0	0	0
18	0	0	3.819	0	0	0	0	0	0
23	0	0	0	7.053	0	2.05	0	0	0
20	0	0	0	0	7.244	8.37	0	0	0
19	0	0	0	0	0	6.76	0	0	0
24	0	0	0	0	0	0	7.136	0	0
21	0	0	0	0	0	0	0	3.689	-12.4
22	0	0	0	0	0	0	0	0	3.689

Spectra

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

PPM	Amplitude	Peak Type
3.68863	0.666746	standard
3.81916	1.0	standard
6.74959	0.0996884	standard
6.75344	0.100491	standard
6.76635	0.104909	standard
6.77008	0.104264	standard
7.05161	0.199008	standard
7.05545	0.199074	standard
7.13625	0.333523	standard
7.23574	0.172372	standard
7.25244	0.165823	standard
3.68888	0.685551	standard
3.81905	1.0	standard
6.61111	0.0598423	standard
6.65549	0.07092	standard
6.8196	0.127988	standard
6.86334	0.167206	standard
7.03372	0.252339	standard
7.08257	0.250021	standard
7.14089	0.479486	standard
7.36941	0.106149	standard
3.68868	0.675355	standard
3.81914	1.0	standard
6.66492	0.071324	standard
6.69534	0.0814772	standard
6.80389	0.121071	standard
6.83433	0.142754	standard
7.03907	0.22721	standard
7.06996	0.208175	standard
7.13646	0.367988	standard
7.18332	0.253081	standard
7.32327	0.125253	standard
3.68865	0.671415	standard
3.81916	1.0	standard
6.69039	0.0778992	standard
6.7135	0.0868141	standard
6.79478	0.117211	standard
6.81787	0.131691	standard
7.04234	0.218993	standard
7.06563	0.201177	standard
7.13627	0.348253	standard
7.19714	0.218919	standard
7.30169	0.136864	standard
3.68864	0.670557	standard
3.81916	1.0	standard
6.69863	0.0804671	standard
6.71922	0.0884963	standard
6.7914	0.115657	standard
6.8121	0.128016	standard
7.04352	0.216407	standard
7.06419	0.199764	standard
7.13625	0.344175	standard
7.20188	0.210863	standard
7.29476	0.140273	standard
3.68864	0.669841	standard
3.81916	1.0	standard
6.70513	0.0823568	standard
6.72375	0.0899232	standard
6.78869	0.114547	standard
6.8073	0.125236	standard
7.04448	0.214274	standard
7.0631	0.198717	standard
7.13625	0.341681	standard
7.20569	0.205008	standard
7.28931	0.14293	standard
3.68863	0.667462	standard
3.81916	1.0	standard
6.73341	0.0924451	standard
6.74291	0.0954816	standard
6.77524	0.109824	standard
6.78462	0.112282	standard
7.04893	0.203871	standard
7.05829	0.198931	standard
7.13625	0.335124	standard
7.22394	0.184468	standard
7.26573	0.155511	standard
3.68863	0.666933	standard
3.81916	1.0	standard
6.74248	0.0962701	standard
6.74877	0.0977844	standard
6.77042	0.108121	standard
6.77671	0.107463	standard
7.05044	0.200615	standard
7.05672	0.199911	standard
7.13625	0.334064	standard
7.23038	0.178588	standard
7.25824	0.160215	standard
3.68863	0.666838	standard
3.81916	1.0	standard
6.74696	0.0983325	standard
6.75171	0.0995525	standard
6.76787	0.106155	standard
6.77262	0.105029	standard
7.05116	0.199698	standard
7.0559	0.199746	standard
7.13625	0.333733	standard
7.23366	0.174835	standard
7.25458	0.163551	standard
3.68863	0.666615	standard
3.81916	1.0	standard
6.74959	0.0997096	standard
6.75344	0.100484	standard
6.76635	0.104913	standard
6.77008	0.104266	standard
7.05166	0.199601	standard
7.05544	0.199759	standard
7.13625	0.333573	standard
7.23574	0.172353	standard
7.25239	0.165952	standard
3.68863	0.666768	standard
3.81916	1.0	standard
6.75135	0.100132	standard
6.75456	0.101348	standard
6.76533	0.104685	standard
6.76842	0.103548	standard
7.05199	0.200669	standard
7.05507	0.200673	standard
7.13625	0.333539	standard
7.23703	0.171288	standard
7.25101	0.166929	standard
3.68863	0.666742	standard
3.81916	1.0	standard
6.75262	0.100903	standard
6.75537	0.102096	standard
6.76462	0.104005	standard
6.76725	0.102765	standard
7.05216	0.198955	standard
7.0549	0.198852	standard
7.13625	0.333352	standard
7.23802	0.169921	standard
7.25002	0.168081	standard
3.68863	0.666703	standard
3.81916	1.0	standard
6.75311	0.101107	standard
6.75567	0.102238	standard
6.76431	0.103876	standard
6.76676	0.102732	standard
7.05225	0.198948	standard
7.05481	0.198882	standard
7.13625	0.333375	standard
7.23841	0.169536	standard
7.24962	0.168487	standard
3.68863	0.666711	standard
3.81916	1.0	standard
6.75361	0.102566	standard
6.75586	0.10368	standard
6.764	0.103087	standard
6.76638	0.101928	standard
7.05235	0.199472	standard
7.05471	0.199484	standard
7.13625	0.33343	standard
7.23871	0.169492	standard
7.24922	0.168593	standard
3.68863	0.666711	standard
3.81916	1.0	standard
6.75428	0.101799	standard
6.75638	0.102957	standard
6.7636	0.102957	standard
6.76569	0.1018	standard
7.05253	0.199734	standard
7.05462	0.199737	standard
7.13625	0.333418	standard
7.23931	0.169046	standard
7.24863	0.169038	standard
3.68863	0.666442	standard
3.81916	1.0	standard
6.75457	0.101462	standard
6.75658	0.102643	standard
6.76339	0.102682	standard
6.7654	0.101434	standard
7.05253	0.199101	standard
7.05453	0.199032	standard
7.13625	0.333213	standard
7.2396	0.169022	standard
7.24833	0.168947	standard
3.68863	0.6667	standard
3.81916	1.0	standard
6.75487	0.101381	standard
6.75679	0.102613	standard
6.76319	0.102563	standard
6.76511	0.101399	standard
7.05263	0.201635	standard
7.05443	0.201702	standard
7.13625	0.333311	standard
7.2398	0.169038	standard
7.24813	0.169063	standard
3.68863	0.666632	standard
3.81916	1.0	standard
6.75536	0.101527	standard
6.75709	0.102702	standard
6.763	0.104203	standard
6.76461	0.103103	standard
7.05272	0.202263	standard
7.05433	0.202264	standard
7.13625	0.333318	standard
7.2402	0.16905	standard
7.24773	0.169045	standard
3.68863	0.666476	standard
3.81916	1.0	standard
6.75604	0.101628	standard
6.7575	0.102783	standard
6.76248	0.102761	standard
6.76394	0.101555	standard
7.0528	0.199322	standard
7.05426	0.199272	standard
7.13625	0.333236	standard
7.2407	0.16898	standard
7.24714	0.168923	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Methoxy-3-indoleacetic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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