3-Indolebutyric acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03436
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
	Note 1	22?23
	Note 2	16?17
	Note 3	20,21?24,25

Sample description:

Compound	Type	Concentration
3-Indolebutyric acid	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

	16	17	18	19	20	21	22	23	24	25	26
16	7.233	7.503	0	0	0	0	8.117	0	0	0	0
17	0	7.15	0	0	0	0	0	8.117	0	0	0
18	0	0	1.937	-14.0	8.113	8.113	0	0	7.737	7.737	0
19	0	0	0	1.937	8.113	8.113	0	0	7.737	7.737	0
20	0	0	0	0	2.777	-14.0	0	0	0	0	0
21	0	0	0	0	0	2.777	0	0	0	0	0
22	0	0	0	0	0	0	7.493	0	0	0	0
23	0	0	0	0	0	0	0	7.708	0	0	0
24	0	0	0	0	0	0	0	0	2.24	-14.0	0
25	0	0	0	0	0	0	0	0	0	2.24	0
26	0	0	0	0	0	0	0	0	0	0	7.214

Spectra

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

PPM	Amplitude	Peak Type
1.91065	0.116325	standard
1.92378	0.455537	standard
1.93698	0.703227	standard
1.95016	0.495402	standard
1.96336	0.140284	standard
2.22789	0.53728	standard
2.24078	0.966484	standard
2.25366	0.456514	standard
2.76343	0.507969	standard
2.77692	0.988944	standard
2.79041	0.499555	standard
7.13691	0.214582	standard
7.1498	0.451944	standard
7.16288	0.300571	standard
7.21392	1.00002	standard
7.22043	0.340148	standard
7.23364	0.462998	standard
7.24649	0.23477	standard
7.48693	0.520416	standard
7.50034	0.470843	standard
7.70167	0.508562	standard
7.71507	0.485446	standard
1.44419	0.0169711	standard
1.56203	0.0309611	standard
1.60726	0.0403811	standard
1.73962	0.105566	standard
1.87046	0.208386	standard
1.93539	0.238414	standard
2.13056	0.67952	standard
2.17778	0.638415	standard
2.2391	0.665198	standard
2.40774	0.137854	standard
2.49676	0.0913362	standard
2.61711	0.285106	standard
2.77696	0.559325	standard
2.96844	0.169217	standard
6.93654	0.0498411	standard
7.09127	0.263823	standard
7.13253	0.24951	standard
7.21582	1.0	standard
7.33824	0.324227	standard
7.41875	0.473241	standard
7.4717	0.2684	standard
7.62549	0.357777	standard
7.71996	0.165161	standard
7.82713	0.159893	standard
7.92275	0.0304871	standard
1.62233	0.0244611	standard
1.6809	0.035087	standard
1.74215	0.0667181	standard
1.80322	0.127076	standard
1.90732	0.269089	standard
1.92624	0.269523	standard
2.01604	0.312143	standard
2.04273	0.296869	standard
2.13879	0.624574	standard
2.24185	0.558569	standard
2.3583	0.14508	standard
2.40481	0.0906592	standard
2.66542	0.329419	standard
2.77765	0.612741	standard
2.91004	0.224975	standard
7.00402	0.057519	standard
7.12104	0.343972	standard
7.21501	1.0	standard
7.3614	0.197413	standard
7.44095	0.35757	standard
7.51154	0.178769	standard
7.5802	0.187983	standard
7.64982	0.323392	standard
7.71543	0.175954	standard
7.78236	0.200171	standard
7.85109	0.032247	standard
1.70806	0.028863	standard
1.74339	0.036839	standard
1.83271	0.14233	standard
1.92115	0.297045	standard
2.00849	0.293889	standard
2.02182	0.303338	standard
2.08765	0.161698	standard
2.10767	0.195276	standard
2.1674	0.471293	standard
2.24233	0.507506	standard
2.33128	0.145585	standard
2.3604	0.105737	standard
2.49914	0.0127061	standard
2.6887	0.352344	standard
2.77815	0.62959	standard
2.87849	0.247932	standard
7.03946	0.064097	standard
7.13018	0.278337	standard
7.14676	0.25443	standard
7.18704	0.481475	standard
7.2151	1.0	standard
7.33159	0.145478	standard
7.39736	0.0795115	standard
7.45271	0.330769	standard
7.4895	0.142488	standard
7.51513	0.121534	standard
7.55358	0.173887	standard
7.60628	0.069445	standard
7.66393	0.297583	standard
7.69783	0.14173	standard
7.72669	0.125043	standard
7.76153	0.214199	standard
7.81831	0.0294411	standard
1.73594	0.030697	standard
1.76441	0.037969	standard
1.84114	0.150652	standard
1.92368	0.308364	standard
2.01181	0.30019	standard
2.07542	0.138195	standard
2.09406	0.158237	standard
2.17134	0.448041	standard
2.24225	0.493956	standard
2.32224	0.147796	standard
2.34542	0.113776	standard
2.50663	0.008885	standard
2.69723	0.360465	standard
2.77838	0.629649	standard
2.86775	0.254601	standard
7.05152	0.0677992	standard
7.13181	0.266659	standard
7.15837	0.235867	standard
7.18724	0.476412	standard
7.21428	1.00001	standard
7.23942	0.458745	standard
7.32142	0.133628	standard
7.40443	0.0641311	standard
7.45687	0.324305	standard
7.51749	0.116789	standard
7.54532	0.177643	standard
7.61332	0.052191	standard
7.66867	0.295187	standard
7.72983	0.124942	standard
7.75496	0.219185	standard
7.80829	0.0267763	standard
1.75798	0.033938	standard
1.78119	0.040599	standard
1.85069	0.16642	standard
1.92556	0.334145	standard
2.00217	0.315149	standard
2.06509	0.129999	standard
2.0821	0.144411	standard
2.17525	0.446645	standard
2.24217	0.508933	standard
2.31482	0.157987	standard
2.33352	0.12889	standard
2.51055	0.00680512	standard
2.70396	0.381689	standard
2.77852	0.659684	standard
2.85897	0.273207	standard
7.06132	0.0752399	standard
7.13389	0.275662	standard
7.18797	0.49238	standard
7.21332	1.0	standard
7.24023	0.446461	standard
7.31338	0.136989	standard
7.35362	0.0295981	standard
7.40958	0.0552222	standard
7.46026	0.33703	standard
7.53895	0.194945	standard
7.58998	0.0301373	standard
7.62033	0.0433945	standard
7.67243	0.307975	standard
7.74985	0.236585	standard
7.80095	0.0250964	standard
1.85754	0.0707371	standard
1.89481	0.320527	standard
1.93375	0.565741	standard
1.97267	0.451603	standard
2.01048	0.132135	standard
2.01399	0.132519	standard
2.20456	0.526337	standard
2.24219	0.757263	standard
2.28046	0.300066	standard
2.7377	0.511996	standard
2.77771	0.909922	standard
2.818	0.423028	standard
7.10745	0.148169	standard
7.14494	0.403979	standard
7.1832	0.403934	standard
7.19917	0.43357	standard
7.21388	1.00005	standard
7.23634	0.478139	standard
7.27385	0.198478	standard
7.42268	0.0126751	standard
7.47573	0.502971	standard
7.51433	0.374887	standard
7.6367	0.0105283	standard
7.68972	0.477771	standard
7.72835	0.415879	standard
7.78081	0.00796913	standard
1.88343	0.0839721	standard
1.90952	0.362018	standard
1.93575	0.600322	standard
1.96201	0.454664	standard
1.98832	0.130581	standard
2.21593	0.504468	standard
2.24153	0.816424	standard
2.26721	0.353292	standard
2.75034	0.486963	standard
2.77723	0.8956	standard
2.80416	0.429191	standard
7.12255	0.167011	standard
7.1479	0.411056	standard
7.17378	0.325679	standard
7.21377	1.00015	standard
7.23478	0.44718	standard
7.26005	0.20238	standard
7.48097	0.491655	standard
7.50735	0.403631	standard
7.69542	0.473397	standard
7.72179	0.431994	standard
1.89705	0.0821889	standard
1.91671	0.338583	standard
1.93649	0.539247	standard
1.95622	0.394553	standard
1.976	0.113733	standard
2.22182	0.433335	standard
2.24111	0.738741	standard
2.26037	0.333955	standard
2.75684	0.412095	standard
2.77705	0.778902	standard
2.79729	0.382742	standard
7.12982	0.156576	standard
7.14902	0.358915	standard
7.16853	0.259474	standard
7.21404	1.00012	standard
7.23413	0.376239	standard
7.25327	0.180097	standard
7.48385	0.419523	standard
7.50388	0.361279	standard
7.69847	0.407198	standard
7.71844	0.379857	standard
1.90517	0.108316	standard
1.92098	0.431302	standard
1.93682	0.66972	standard
1.95261	0.478669	standard
1.96847	0.138046	standard
2.22543	0.519481	standard
2.2409	0.919332	standard
2.2563	0.423471	standard
2.76078	0.490267	standard
2.77697	0.95053	standard
2.79317	0.479499	standard
7.13413	0.200213	standard
7.14953	0.43877	standard
7.16521	0.299518	standard
7.21396	1.00044	standard
7.23381	0.450973	standard
7.24916	0.223411	standard
7.48566	0.50541	standard
7.50177	0.448202	standard
7.70038	0.492661	standard
7.71644	0.465866	standard
1.91065	0.116318	standard
1.92378	0.45551	standard
1.93698	0.701723	standard
1.95016	0.495373	standard
1.96336	0.140277	standard
2.22789	0.5373	standard
2.24078	0.967779	standard
2.25366	0.456532	standard
2.76343	0.507968	standard
2.77692	0.989224	standard
2.79042	0.498961	standard
7.13691	0.214581	standard
7.1498	0.451945	standard
7.16288	0.300572	standard
7.21392	1.00002	standard
7.22043	0.340151	standard
7.23364	0.463	standard
7.24649	0.23477	standard
7.48693	0.520416	standard
7.50034	0.470843	standard
7.70167	0.508562	standard
7.71507	0.485445	standard
1.91451	0.121913	standard
1.92577	0.466776	standard
1.93708	0.712086	standard
1.94837	0.498283	standard
1.9597	0.139627	standard
2.22965	0.54003	standard
2.2407	0.985181	standard
2.25171	0.469112	standard
2.76531	0.508485	standard
2.7769	0.999172	standard
2.78846	0.510318	standard
7.13889	0.221848	standard
7.14995	0.458573	standard
7.16114	0.296442	standard
7.21392	1.0	standard
7.22228	0.307076	standard
7.23353	0.466944	standard
7.24455	0.239641	standard
7.48782	0.52211	standard
7.49937	0.479594	standard
7.70256	0.511648	standard
7.71411	0.492104	standard
1.91604	0.123338	standard
1.92656	0.469369	standard
1.9371	0.714645	standard
1.94767	0.501174	standard
1.95826	0.139952	standard
2.23035	0.540231	standard
2.24068	0.987074	standard
2.25097	0.47423	standard
2.76606	0.510075	standard
2.77687	1.00103	standard
2.78767	0.510109	standard
7.13973	0.228728	standard
7.15002	0.45915	standard
7.16045	0.288484	standard
7.21391	0.997614	standard
7.22298	0.298093	standard
7.23346	0.469825	standard
7.24376	0.240458	standard
7.48817	0.521369	standard
7.49897	0.481066	standard
7.70295	0.501188	standard
7.71371	0.501875	standard
1.91738	0.124737	standard
1.92724	0.471842	standard
1.93714	0.718946	standard
1.94704	0.500571	standard
1.95693	0.140533	standard
2.23095	0.53671	standard
2.24066	0.987843	standard
2.25028	0.475197	standard
2.76675	0.509738	standard
2.77686	1.00151	standard
2.78697	0.509738	standard
7.14042	0.230204	standard
7.15005	0.459395	standard
7.15985	0.286061	standard
7.21391	0.99521	standard
7.22363	0.291989	standard
7.23346	0.464811	standard
7.24307	0.241236	standard
7.48851	0.519029	standard
7.49863	0.481313	standard
7.7033	0.501515	standard
7.71339	0.500925	standard
1.91961	0.126564	standard
1.92842	0.480638	standard
1.93719	0.716487	standard
1.94599	0.498845	standard
1.95479	0.140648	standard
2.23202	0.533346	standard
2.24061	0.996686	standard
2.24918	0.48384	standard
2.76784	0.510195	standard
2.77686	1.00191	standard
2.78588	0.510009	standard
7.14151	0.233644	standard
7.15013	0.458003	standard
7.15886	0.283485	standard
7.21391	0.996753	standard
7.22463	0.285044	standard
7.23337	0.462364	standard
7.24198	0.243457	standard
7.48906	0.519782	standard
7.49803	0.485083	standard
7.7038	0.503248	standard
7.71282	0.503245	standard
1.92055	0.125113	standard
1.92888	0.479719	standard
1.93722	0.722151	standard
1.94556	0.496662	standard
1.9539	0.140075	standard
2.23248	0.52921	standard
2.24061	0.997351	standard
2.24874	0.489832	standard
2.76834	0.510773	standard
2.77686	1.00211	standard
2.78539	0.510792	standard
7.14201	0.234431	standard
7.1502	0.464765	standard
7.15841	0.28105	standard
7.21391	0.994573	standard
7.22512	0.281841	standard
7.23337	0.457134	standard
7.24148	0.243826	standard
7.48926	0.518142	standard
7.49778	0.48622	standard
7.70409	0.502638	standard
7.71257	0.501518	standard
1.92139	0.12682	standard
1.92932	0.480738	standard
1.93724	0.721695	standard
1.94515	0.497393	standard
1.95306	0.140962	standard
2.23288	0.527366	standard
2.24061	0.995816	standard
2.24834	0.490012	standard
2.76873	0.510258	standard
2.77686	1.00234	standard
2.78499	0.510274	standard
7.14241	0.23541	standard
7.1502	0.461221	standard
7.15807	0.280165	standard
7.21391	0.993879	standard
7.22552	0.279535	standard
7.23336	0.464068	standard
7.24109	0.244313	standard
7.48945	0.517261	standard
7.49758	0.486927	standard
7.70429	0.502608	standard
7.71232	0.502606	standard
1.92511	0.130472	standard
1.9312	0.487141	standard
1.93728	0.722178	standard
1.94338	0.48924	standard
1.94949	0.137709	standard
2.23461	0.515984	standard
2.24056	0.996665	standard
2.24651	0.503833	standard
2.77062	0.507207	standard
2.77681	1.0	standard
2.78306	0.509088	standard
7.14429	0.239076	standard
7.15029	0.461035	standard
7.15628	0.273436	standard
7.21391	0.987916	standard
7.22726	0.269441	standard
7.23328	0.471225	standard
7.23925	0.244775	standard
7.49035	0.51177	standard
7.49659	0.488508	standard
7.70518	0.500335	standard
7.71143	0.500334	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Indolebutyric acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help