2-Isopropylphenol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03972
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
	Note 1	18,20?17,19

Sample description:

Compound	Type	Concentration
2-Isopropylphenol	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	1.196	-14.0	-14.0	0	0	0	0	0	0	0	7.022
12	0	1.196	-14.0	0	0	0	0	0	0	0	7.022
13	0	0	1.196	0	0	0	0	0	0	0	7.022
14	0	0	0	1.196	-14.0	-14.0	0	0	0	0	7.022
15	0	0	0	0	1.196	-14.0	0	0	0	0	7.022
16	0	0	0	0	0	1.196	0	0	0	0	7.022
17	0	0	0	0	0	0	6.987	6.81	8.3	0	0
18	0	0	0	0	0	0	0	7.14	0	8.3	0
19	0	0	0	0	0	0	0	0	6.902	0	0
20	0	0	0	0	0	0	0	0	0	7.334	0
21	0	0	0	0	0	0	0	0	0	0	3.213

Spectra

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

PPM	Amplitude	Peak Type
1.19045	1.00014	standard
1.20214	0.997508	standard
3.17806	0.00646613	standard
3.18977	0.0330588	standard
3.20143	0.077127	standard
3.2131	0.0998838	standard
3.22479	0.075562	standard
3.23646	0.0329282	standard
3.2482	0.00645213	standard
6.89479	0.138828	standard
6.90857	0.190754	standard
6.97463	0.0926838	standard
6.98604	0.121938	standard
6.99966	0.0781581	standard
7.12718	0.0848517	standard
7.14075	0.118458	standard
7.15226	0.0845506	standard
7.32704	0.176324	standard
7.34082	0.153588	standard
1.10668	0.814446	standard
1.27909	1.0	standard
2.71566	0.0109421	standard
2.87977	0.039035	standard
3.04819	0.065361	standard
3.22628	0.0722612	standard
3.39936	0.0490751	standard
3.57789	0.0212421	standard
3.75772	0.00441213	standard
6.94991	0.371248	standard
7.14728	0.16688	standard
7.24203	0.201998	standard
7.29797	0.169953	standard
7.42488	0.046416	standard
7.49426	0.0222481	standard
1.13657	0.883261	standard
1.25277	1.00001	standard
2.87407	0.00892412	standard
2.98709	0.035699	standard
3.10284	0.065969	standard
3.21966	0.082286	standard
3.33654	0.057256	standard
3.45386	0.023862	standard
3.57263	0.00487913	standard
6.91447	0.190962	standard
6.94108	0.239839	standard
6.9693	0.227467	standard
7.14567	0.122215	standard
7.17859	0.108198	standard
7.22755	0.102007	standard
7.24055	0.101954	standard
7.2903	0.177573	standard
7.34023	0.0594902	standard
7.37246	0.0421481	standard
7.41273	0.0405081	standard
7.42835	0.041379	standard
1.15166	0.92216	standard
1.23908	1.00001	standard
2.95639	0.00817112	standard
3.04232	0.034563	standard
3.12984	0.0692341	standard
3.2172	0.089285	standard
3.30507	0.064722	standard
3.39274	0.026628	standard
3.48118	0.00522912	standard
6.84683	0.03353	standard
6.93007	0.247992	standard
6.98237	0.197238	standard
7.04971	0.0862075	standard
7.08459	0.077178	standard
7.14675	0.105778	standard
7.16353	0.098887	standard
7.21085	0.073278	standard
7.23001	0.0764342	standard
7.29686	0.181333	standard
7.39696	0.0644234	standard
1.15669	0.936144	standard
1.23446	1.0	standard
2.98416	0.00791513	standard
3.06099	0.033507	standard
3.13878	0.0715104	standard
3.21659	0.0902111	standard
3.29454	0.0673192	standard
3.3725	0.0274241	standard
3.45093	0.00534413	standard
6.84806	0.0374573	standard
6.92918	0.277219	standard
6.98474	0.189907	standard
7.05953	0.105383	standard
7.07614	0.086171	standard
7.14684	0.105813	standard
7.15795	0.100115	standard
7.20615	0.0710392	standard
7.21836	0.069095	standard
7.29995	0.187782	standard
7.38804	0.0760284	standard
1.1607	0.940519	standard
1.23071	1.0	standard
3.00653	0.007736	standard
3.07589	0.0344582	standard
3.14592	0.0691754	standard
3.21599	0.0892002	standard
3.28615	0.0673401	standard
3.35628	0.0280701	standard
3.42683	0.00542113	standard
6.85218	0.041865	standard
6.92949	0.28738	standard
6.9854	0.175534	standard
7.06462	0.113482	standard
7.14683	0.106969	standard
7.20226	0.0709045	standard
7.3025	0.191977	standard
7.38161	0.0866002	standard
1.1786	0.997716	standard
1.21367	1.00004	standard
3.10881	0.00648813	standard
3.14369	0.0321293	standard
3.17877	0.0727127	standard
3.21389	0.0990666	standard
3.24901	0.0763095	standard
3.28409	0.033108	standard
3.31914	0.00651512	standard
6.87692	0.0900645	standard
6.91769	0.227165	standard
6.95345	0.113428	standard
6.98537	0.141612	standard
7.02623	0.0715644	standard
7.06751	0.005736	standard
7.10314	0.0827224	standard
7.1438	0.123375	standard
7.17585	0.0835236	standard
7.31543	0.197043	standard
7.35635	0.130429	standard
1.18454	0.994874	standard
1.20794	1.00017	standard
3.14329	0.00645812	standard
3.16666	0.0320105	standard
3.19001	0.0766166	standard
3.21343	0.099996	standard
3.23682	0.0734855	standard
3.26015	0.0330911	standard
3.28357	0.00646612	standard
6.88628	0.113106	standard
6.91377	0.212519	standard
6.96348	0.102531	standard
6.98558	0.131796	standard
7.01299	0.0735978	standard
7.11489	0.084705	standard
7.14209	0.121706	standard
7.16435	0.0844654	standard
7.32089	0.187901	standard
7.34838	0.142812	standard
1.1875	0.997429	standard
1.20504	1.00018	standard
3.16062	0.00642741	standard
3.17812	0.031288	standard
3.19573	0.074773	standard
3.21322	0.100425	standard
3.23083	0.0760924	standard
3.24831	0.0326549	standard
3.26584	0.00645813	standard
6.89063	0.125921	standard
6.91134	0.202727	standard
6.96889	0.0974	standard
6.9858	0.127075	standard
7.0063	0.0755882	standard
7.12099	0.0847709	standard
7.14142	0.119617	standard
7.1584	0.0845548	standard
7.32387	0.182142	standard
7.34459	0.148226	standard
1.18924	1.00001	standard
1.20332	0.99864	standard
3.17113	0.00645113	standard
3.18513	0.031477	standard
3.19915	0.0754236	standard
3.21318	0.103447	standard
3.22721	0.0771238	standard
3.24124	0.0324871	standard
3.25524	0.00647712	standard
6.89315	0.133736	standard
6.90971	0.195794	standard
6.97231	0.0947281	standard
6.98595	0.124612	standard
7.00234	0.077211	standard
7.12471	0.085142	standard
7.14104	0.118459	standard
7.15469	0.0846454	standard
7.32575	0.178934	standard
7.34231	0.151661	standard
1.19045	0.999342	standard
1.20214	1.00004	standard
3.17806	0.00645084	standard
3.18969	0.0317091	standard
3.20143	0.0761861	standard
3.2131	0.0994653	standard
3.22479	0.0774441	standard
3.23646	0.033077	standard
3.2482	0.00646512	standard
6.89479	0.138897	standard
6.90857	0.190849	standard
6.97463	0.0927309	standard
6.98604	0.122	standard
6.99966	0.078197	standard
7.12718	0.0848937	standard
7.14075	0.118517	standard
7.15226	0.0845937	standard
7.32704	0.176412	standard
7.34082	0.153665	standard
1.19127	1.00098	standard
1.20131	0.999921	standard
3.18302	0.00645901	standard
3.19304	0.0321148	standard
3.20307	0.0767519	standard
3.21307	0.101147	standard
3.2231	0.0766377	standard
3.23317	0.0331285	standard
3.24315	0.00648337	standard
6.89593	0.14288	standard
6.90777	0.187401	standard
6.97632	0.0915652	standard
6.98613	0.120889	standard
6.99783	0.0789941	standard
7.12897	0.0849148	standard
7.13905	0.10461	standard
7.14063	0.116865	standard
7.15048	0.0846608	standard
7.32798	0.175179	standard
7.33978	0.155612	standard
1.19162	1.00001	standard
1.20096	0.999008	standard
3.185	0.006446	standard
3.19433	0.0319615	standard
3.20373	0.0759424	standard
3.21307	0.101081	standard
3.22241	0.0750889	standard
3.23179	0.0330427	standard
3.24117	0.00645411	standard
6.89637	0.143808	standard
6.90743	0.185704	standard
6.97696	0.0909221	standard
6.98618	0.119833	standard
6.99709	0.0792241	standard
7.12971	0.0847809	standard
7.13911	0.104848	standard
7.14059	0.116133	standard
7.14978	0.0844301	standard
7.32828	0.174057	standard
7.33938	0.155826	standard
1.19191	1.0	standard
1.20069	0.999544	standard
3.18678	0.00641982	standard
3.19551	0.0304532	standard
3.20426	0.0745606	standard
3.21307	0.101453	standard
3.22181	0.0758958	standard
3.2306	0.0330049	standard
3.23939	0.00645902	standard
6.89677	0.145041	standard
6.90713	0.184378	standard
6.97756	0.090463	standard
6.98623	0.119727	standard
6.99639	0.0795281	standard
7.13031	0.084721	standard
7.13911	0.104313	standard
7.14055	0.115366	standard
7.14914	0.0845302	standard
7.32867	0.173484	standard
7.33899	0.156395	standard
1.19241	1.0	standard
1.20019	1.00102	standard
3.18965	0.00642085	standard
3.19749	0.0312012	standard
3.20525	0.0749261	standard
3.21307	0.100072	standard
3.22087	0.0733948	standard
3.22861	0.0330895	standard
3.23641	0.00646013	standard
6.89741	0.147362	standard
6.90663	0.182151	standard
6.97855	0.0897231	standard
6.98628	0.119324	standard
6.9953	0.0799811	standard
7.1314	0.08466	standard
7.13923	0.105918	standard
7.14046	0.115388	standard
7.14815	0.0844612	standard
7.32917	0.17243	standard
7.33839	0.157234	standard
1.19261	1.00001	standard
1.2	0.997402	standard
3.19094	0.0064571	standard
3.19828	0.031942	standard
3.20564	0.0770966	standard
3.21306	0.100153	standard
3.22042	0.0751756	standard
3.22782	0.0326479	standard
3.23523	0.0064471	standard
6.89766	0.147975	standard
6.90643	0.181293	standard
6.97905	0.0894891	standard
6.98631	0.118369	standard
6.9949	0.0802161	standard
7.13179	0.08468	standard
7.13921	0.106528	standard
7.14036	0.115425	standard
7.14765	0.0844912	standard
7.32942	0.171711	standard
7.33814	0.157339	standard
1.19281	1.0	standard
1.19983	0.998955	standard
3.19203	0.00645212	standard
3.19898	0.0315741	standard
3.20604	0.0766151	standard
3.21306	0.100488	standard
3.22008	0.0770961	standard
3.22711	0.0330588	standard
3.23414	0.00646203	standard
6.89791	0.149301	standard
6.90624	0.180686	standard
6.97944	0.0893642	standard
6.98631	0.118606	standard
6.99451	0.080468	standard
7.13219	0.0847269	standard
7.13931	0.107533	standard
7.14036	0.115839	standard
7.14726	0.0846223	standard
7.32967	0.17196	standard
7.33789	0.15826	standard
1.1936	1.00001	standard
1.19897	0.995719	standard
3.19689	0.00642101	standard
3.20223	0.0312938	standard
3.20762	0.073363	standard
3.21304	0.10192	standard
3.21843	0.0756888	standard
3.22384	0.0329888	standard
3.22918	0.00646128	standard
6.89895	0.151858	standard
6.90534	0.176608	standard
6.98113	0.0879973	standard
6.98638	0.115294	standard
6.98726	0.104234	standard
6.99272	0.081118	standard
7.13397	0.0845011	standard
7.13938	0.108097	standard
7.14019	0.11479	standard
7.14557	0.0843111	standard
7.33056	0.169884	standard
7.3369	0.159367	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Isopropylphenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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