5-Methoxy-2-methyl-1H-indole

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.00926
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
	Note 1	113,14,15?16,17,18 (probably correct)

Sample description:

Compound	Type	Concentration
5-Methoxy-2-methyl-1H-indole	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	2.406	-14.0	-14.0	0	0	0	0	0	0	0
14	0	2.406	-14.0	0	0	0	0	0	0	0
15	0	0	2.406	0	0	0	0	0	0	0
16	0	0	0	3.848	-14.0	-14.0	0	0	0	0
17	0	0	0	0	3.848	-14.0	0	0	0	0
18	0	0	0	0	0	3.848	0	0	0	0
19	0	0	0	0	0	0	6.815	8.979	0	2.643
20	0	0	0	0	0	0	0	7.336	0	0
21	0	0	0	0	0	0	0	0	6.212	0
22	0	0	0	0	0	0	0	0	0	7.144

Spectra

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

PPM	Amplitude	Peak Type
2.40576	1.0	standard
3.84793	0.998081	standard
6.21203	0.333015	standard
6.80554	0.0926052	standard
6.80987	0.0940204	standard
6.82051	0.0996493	standard
6.82473	0.0983439	standard
7.14168	0.188044	standard
7.1459	0.188045	standard
7.32828	0.173301	standard
7.34325	0.163841	standard
2.40576	1.0	standard
3.84793	0.999835	standard
6.21203	0.334324	standard
6.64766	0.055676	standard
6.70871	0.0695662	standard
6.87033	0.113876	standard
6.93113	0.163233	standard
7.11648	0.231896	standard
7.17786	0.189328	standard
7.24708	0.253858	standard
7.47024	0.104951	standard
2.40576	0.999773	standard
3.84793	1.0	standard
6.21203	0.333847	standard
6.70819	0.0657681	standard
6.74995	0.0787082	standard
6.85716	0.110104	standard
6.89884	0.137766	standard
7.12427	0.212773	standard
7.16575	0.175778	standard
7.27172	0.219855	standard
7.42072	0.124489	standard
2.40576	1.0	standard
3.84793	0.998891	standard
6.21203	0.333977	standard
6.73685	0.0720462	standard
6.76849	0.0834672	standard
6.84878	0.107675	standard
6.88029	0.126343	standard
7.12869	0.205292	standard
7.1602	0.175593	standard
7.28566	0.206258	standard
7.39763	0.133927	standard
2.40576	0.998645	standard
3.84793	1.0	standard
6.21203	0.334533	standard
6.74618	0.0744994	standard
6.77428	0.085242	standard
6.84571	0.106987	standard
6.87379	0.122863	standard
7.13027	0.201773	standard
7.15837	0.176708	standard
7.29064	0.200723	standard
7.39015	0.137976	standard
2.40576	0.998387	standard
3.84793	1.0	standard
6.21203	0.332649	standard
6.75355	0.0759532	standard
6.77887	0.0859082	standard
6.84316	0.1057	standard
6.86846	0.119308	standard
7.13152	0.201095	standard
7.15691	0.178264	standard
7.29471	0.198356	standard
7.38429	0.141585	standard
2.40576	0.999172	standard
3.84793	1.0	standard
6.21203	0.333082	standard
6.78538	0.0851744	standard
6.79815	0.091638	standard
6.83028	0.101555	standard
6.84305	0.106922	standard
7.13749	0.194018	standard
7.15025	0.182416	standard
7.3142	0.18317	standard
7.35906	0.154769	standard
2.40576	1.0	standard
3.84793	0.999645	standard
6.21203	0.333222	standard
6.79561	0.0884755	standard
6.80416	0.0934333	standard
6.82554	0.100268	standard
6.83398	0.103212	standard
7.13956	0.191785	standard
7.1481	0.184022	standard
7.32114	0.178295	standard
7.35103	0.15933	standard
2.40576	1.0	standard
3.84793	0.998789	standard
6.21203	0.333122	standard
6.80062	0.0917409	standard
6.80695	0.093093	standard
6.82302	0.099143	standard
6.82946	0.100957	standard
7.14062	0.189685	standard
7.14695	0.186654	standard
7.32471	0.175757	standard
7.34712	0.161599	standard
2.40576	1.0	standard
3.84793	0.999913	standard
6.21203	0.333322	standard
6.80357	0.0925167	standard
6.80866	0.0938922	standard
6.82151	0.100171	standard
6.8266	0.0988899	standard
7.1412	0.187381	standard
7.14638	0.187382	standard
7.32679	0.174424	standard
7.34474	0.163062	standard
2.40576	0.999935	standard
3.84793	1.0	standard
6.21203	0.333324	standard
6.80554	0.0926913	standard
6.80987	0.0941082	standard
6.82051	0.0997424	standard
6.82473	0.0984348	standard
7.14168	0.188219	standard
7.1459	0.18822	standard
7.32828	0.173462	standard
7.34325	0.163993	standard
2.40576	0.999496	standard
3.84793	1.0	standard
6.21203	0.33325	standard
6.80691	0.0928268	standard
6.81067	0.0942461	standard
6.8198	0.099181	standard
6.82345	0.0978655	standard
7.14197	0.187876	standard
7.14561	0.187876	standard
7.32932	0.172531	standard
7.34216	0.164624	standard
2.40576	1.0	standard
3.84793	0.999377	standard
6.21203	0.33323	standard
6.80751	0.0931805	standard
6.81097	0.094593	standard
6.8195	0.0992877	standard
6.82286	0.097979	standard
7.14206	0.187298	standard
7.14552	0.187298	standard
7.32977	0.172483	standard
7.34166	0.164912	standard
2.40576	1.0	standard
3.84793	0.999299	standard
6.21203	0.333217	standard
6.808	0.0937255	standard
6.81117	0.0950915	standard
6.8192	0.0984644	standard
6.82247	0.0971183	standard
7.14216	0.188138	standard
7.14532	0.188138	standard
7.33006	0.172185	standard
7.34137	0.165085	standard
2.40576	0.999566	standard
3.84793	1.0	standard
6.21203	0.333261	standard
6.80879	0.0952889	standard
6.81167	0.0966608	standard
6.8188	0.0966608	standard
6.82168	0.0952888	standard
7.14235	0.187317	standard
7.14523	0.187318	standard
7.33076	0.168708	standard
7.34067	0.168707	standard
2.40576	0.998062	standard
3.84793	1.0	standard
6.21203	0.33301	standard
6.80918	0.0955242	standard
6.81187	0.096897	standard
6.8186	0.096897	standard
6.82129	0.0955242	standard
7.14245	0.187738	standard
7.14513	0.187738	standard
7.33095	0.168569	standard
7.34037	0.168568	standard
2.40576	1.0	standard
3.84793	0.997507	standard
6.21203	0.332918	standard
6.80948	0.0951971	standard
6.81207	0.0965737	standard
6.8185	0.0972725	standard
6.82099	0.0959461	standard
7.14244	0.187123	standard
7.14504	0.187123	standard
7.33115	0.168487	standard
7.34018	0.168487	standard
2.40576	0.998632	standard
3.84793	1.0	standard
6.21203	0.333105	standard
6.81086	0.0960061	standard
6.81277	0.0973446	standard
6.81769	0.0964497	standard
6.81971	0.0950463	standard
7.14273	0.186818	standard
7.14475	0.186818	standard
7.33224	0.168636	standard
7.33909	0.168636	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Methoxy-2-methyl-1H-indole

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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