4-Isopropylaniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03349
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
	Note 1	17,18?19,20

Sample description:

Compound	Type	Concentration
4-Isopropylaniline	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

	11	12	13	14	15	16	17	18	19	20	21
11	1.173	-14.0	-14.0	0	0	0	0	0	0	0	7.066
12	0	1.173	-14.0	0	0	0	0	0	0	0	7.066
13	0	0	1.173	0	0	0	0	0	0	0	7.066
14	0	0	0	1.173	-14.0	-14.0	0	0	0	0	7.066
15	0	0	0	0	1.173	-14.0	0	0	0	0	7.066
16	0	0	0	0	0	1.173	0	0	0	0	7.066
17	0	0	0	0	0	0	6.815	1.5	8.195	0	0
18	0	0	0	0	0	0	0	6.815	0	8.195	0
19	0	0	0	0	0	0	0	0	7.165	1.5	0
20	0	0	0	0	0	0	0	0	0	7.165	0
21	0	0	0	0	0	0	0	0	0	0	2.828

Spectra

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

PPM	Amplitude	Peak Type
1.16721	1.00004	standard
1.17897	1.00053	standard
2.79233	0.00645812	standard
2.80413	0.0330851	standard
2.81589	0.074939	standard
2.82764	0.102294	standard
2.83939	0.0763128	standard
2.85114	0.033037	standard
2.86296	0.00646112	standard
6.8081	0.267243	standard
6.82167	0.287995	standard
7.15853	0.289438	standard
7.17199	0.268286	standard
1.08345	0.768001	standard
1.25494	1.0	standard
2.33558	0.0127361	standard
2.49661	0.042248	standard
2.56401	0.0172721	standard
2.66245	0.065412	standard
2.76238	0.0212471	standard
2.84332	0.0688541	standard
3.01521	0.0438401	standard
3.19712	0.0187561	standard
3.37873	0.00412613	standard
6.68404	0.141809	standard
6.89096	0.422383	standard
7.08914	0.422458	standard
7.29619	0.141772	standard
1.11291	0.854326	standard
1.22937	1.0	standard
2.48972	0.00978513	standard
2.60183	0.038055	standard
2.71708	0.0666101	standard
2.83502	0.078318	standard
2.95242	0.0523293	standard
3.07105	0.0211991	standard
3.19097	0.00461213	standard
6.73392	0.178053	standard
6.87063	0.373385	standard
7.1095	0.373414	standard
7.2462	0.178051	standard
1.12807	0.898908	standard
1.21585	1.00001	standard
2.57095	0.00868113	standard
2.65657	0.0361841	standard
2.74433	0.0668074	standard
2.83244	0.0800162	standard
2.92044	0.059349	standard
3.00901	0.025086	standard
3.09833	0.00497813	standard
6.7567	0.200045	standard
6.85882	0.347377	standard
7.12135	0.347206	standard
7.2235	0.200039	standard
1.13309	0.910847	standard
1.21125	1.0	standard
2.59853	0.00833225	standard
2.67507	0.0349921	standard
2.75314	0.0678853	standard
2.83163	0.0835604	standard
2.91007	0.0624279	standard
2.98848	0.0257	standard
3.06768	0.00510013	standard
6.76395	0.207604	standard
6.85463	0.339368	standard
7.12557	0.339289	standard
7.21624	0.207602	standard
1.13717	0.923107	standard
1.20758	1.0	standard
2.62084	0.00809825	standard
2.69005	0.0346232	standard
2.76045	0.068335	standard
2.83093	0.0861848	standard
2.90156	0.0656103	standard
2.9721	0.026452	standard
3.04328	0.00522013	standard
6.7696	0.214264	standard
6.85111	0.333442	standard
7.12906	0.333584	standard
7.21057	0.214167	standard
1.15528	0.983689	standard
1.19056	1.00004	standard
2.72287	0.00716403	standard
2.75798	0.0312441	standard
2.79321	0.0731192	standard
2.82853	0.0958002	standard
2.86388	0.0751817	standard
2.8992	0.0327082	standard
2.93449	0.00587413	standard
6.79353	0.24657	standard
6.83416	0.307954	standard
7.14601	0.307821	standard
7.18664	0.246295	standard
1.16126	0.994681	standard
1.18478	1.0	standard
2.75745	0.00642625	standard
2.78096	0.0305823	standard
2.80442	0.0744652	standard
2.828	0.10092	standard
2.85151	0.0761532	standard
2.87504	0.033204	standard
2.89853	0.00648413	standard
6.80093	0.256935	standard
6.82806	0.298473	standard
7.15214	0.29919	standard
7.17917	0.257573	standard
1.1642	0.999529	standard
1.18186	1.00022	standard
2.77489	0.00644741	standard
2.7925	0.0314228	standard
2.81014	0.0767901	standard
2.82779	0.0986331	standard
2.84544	0.0754111	standard
2.86309	0.0327868	standard
2.8807	0.00646912	standard
6.80457	0.262044	standard
6.82491	0.293651	standard
7.15529	0.293683	standard
7.17557	0.261593	standard
1.16603	0.998308	standard
1.18014	1.0002	standard
2.78539	0.00643212	standard
2.79941	0.0312628	standard
2.81356	0.0753381	standard
2.82767	0.10118	standard
2.84181	0.0752312	standard
2.85592	0.0330834	standard
2.87	0.00646013	standard
6.80673	0.26462	standard
6.82295	0.289848	standard
7.15715	0.290077	standard
7.17347	0.264807	standard
1.16721	0.999124	standard
1.17897	1.0007	standard
2.79233	0.006433	standard
2.80414	0.0323597	standard
2.81589	0.0760842	standard
2.82764	0.0995919	standard
2.83939	0.0780743	standard
2.85114	0.0329868	standard
2.86297	0.00645084	standard
6.8081	0.26709	standard
6.82167	0.287831	standard
7.15853	0.289273	standard
7.17199	0.268133	standard
1.16803	0.998099	standard
1.17814	1.00006	standard
2.79738	0.00646112	standard
2.80741	0.0329904	standard
2.81754	0.0766761	standard
2.82761	0.102271	standard
2.83766	0.0752855	standard
2.84775	0.0328178	standard
2.85781	0.00644989	standard
6.80909	0.268377	standard
6.82068	0.287693	standard
7.15941	0.286452	standard
7.17101	0.268053	standard
1.16839	0.99853	standard
1.17781	1.00027	standard
2.79936	0.00644111	standard
2.80878	0.032884	standard
2.81817	0.0753972	standard
2.82761	0.101469	standard
2.83697	0.0766138	standard
2.84645	0.0330167	standard
2.85583	0.00645	standard
6.80948	0.268759	standard
6.8204	0.285606	standard
7.15981	0.285244	standard
7.17061	0.270058	standard
1.16869	1.00014	standard
1.17751	0.998257	standard
2.80114	0.00640382	standard
2.80997	0.031035	standard
2.81873	0.0762189	standard
2.82761	0.0999632	standard
2.83637	0.0768256	standard
2.84526	0.032983	standard
2.85405	0.00644412	standard
6.80987	0.268766	standard
6.81999	0.285914	standard
7.1601	0.284451	standard
7.17033	0.268696	standard
1.16919	0.996307	standard
1.17703	1.00003	standard
2.80402	0.00639476	standard
2.81185	0.0308997	standard
2.81971	0.0744496	standard
2.82758	0.0998117	standard
2.83538	0.0753109	standard
2.84328	0.0329826	standard
2.85108	0.00644303	standard
6.81047	0.273632	standard
6.81951	0.278526	standard
7.16069	0.27853	standard
7.16974	0.27409	standard
1.1694	1.0	standard
1.17683	0.999694	standard
2.8053	0.00642184	standard
2.81274	0.0316803	standard
2.82011	0.0769973	standard
2.82753	0.099649	standard
2.83498	0.0756147	standard
2.84238	0.0323509	standard
2.84989	0.00641184	standard
6.81066	0.273417	standard
6.81921	0.2796	standard
7.16089	0.279565	standard
7.16944	0.274923	standard
1.16958	0.996874	standard
1.17664	1.00001	standard
2.8064	0.00643103	standard
2.81344	0.0323754	standard
2.8205	0.0757379	standard
2.82753	0.100261	standard
2.83464	0.0788431	standard
2.84169	0.0324711	standard
2.8487	0.00645103	standard
6.81096	0.276081	standard
6.81901	0.280493	standard
7.16108	0.278776	standard
7.16924	0.275993	standard
1.17039	1.00001	standard
1.17584	0.999977	standard
2.81125	0.00642986	standard
2.81669	0.0321548	standard
2.82208	0.0735771	standard
2.82753	0.102307	standard
2.83296	0.0741584	standard
2.8384	0.0326467	standard
2.84384	0.00643597	standard
6.81184	0.276043	standard
6.81813	0.27588	standard
7.16207	0.278874	standard
7.16825	0.278369	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Isopropylaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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