{3-[3-(Dimethylamino)propoxy]phenyl}methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.12905
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H19NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9,14H,4,7-8,10H2,1-2H3
	Note 1	32,33 missing (saturated?)
	Note 2	27,28?29,30

Sample description:

Compound	Type	Concentration
{3-[3-(Dimethylamino)propoxy]phenyl}methanol	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	27	28	29	30	31	32	33
16	2.926	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
17	0	2.926	-14.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.926	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	2.926	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0	0	0	2.926	-14.0	0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	2.926	0	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	7.374	0	0	8.277	8.277	0	0	0	0	0	0	0
23	0	0	0	0	0	0	0	2.226	-14.0	0	0	8.229	8.229	6.136	6.136	0	0	0
24	0	0	0	0	0	0	0	0	2.226	0	0	8.229	8.229	6.136	6.136	0	0	0
25	0	0	0	0	0	0	0	0	0	7.041	1.405	0	0	0	0	0.684	0	0
26	0	0	0	0	0	0	0	0	0	0	6.966	0	0	0	0	2.134	0	0
27	0	0	0	0	0	0	0	0	0	0	0	3.363	-14.0	0	0	0	0	0
28	0	0	0	0	0	0	0	0	0	0	0	0	3.363	0	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	4.189	-14.0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.189	0	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	7.01	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.4	-14.0
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.4

Spectra

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

PPM	Amplitude	Peak Type
2.20254	0.0175989	standard
2.21335	0.0425885	standard
2.21574	0.0441254	standard
2.22635	0.0702018	standard
2.237	0.0442104	standard
2.23933	0.0427171	standard
2.25021	0.0175789	standard
2.92599	1.0	standard
3.34965	0.0595634	standard
3.3633	0.114555	standard
3.37696	0.0595625	standard
4.17908	0.0627467	standard
4.18923	0.117371	standard
4.19942	0.0626737	standard
4.4	0.222336	standard
6.95954	0.0468713	standard
6.97333	0.0501666	standard
7.00868	0.0969988	standard
7.01156	0.0877759	standard
7.03417	0.0567229	standard
7.04785	0.0608377	standard
7.36072	0.0462325	standard
7.37447	0.0843217	standard
7.38823	0.0399782	standard
1.87268	0.0108351	standard
2.04447	0.0343741	standard
2.21527	0.0606751	standard
2.3879	0.057371	standard
2.55518	0.0277501	standard
2.92599	1.0	standard
3.17797	0.0824131	standard
3.37307	0.0958231	standard
3.57303	0.0374731	standard
4.04675	0.0734651	standard
4.19473	0.122634	standard
4.39856	0.243162	standard
6.83934	0.0363281	standard
7.03563	0.208275	standard
7.08512	0.156067	standard
7.23192	0.0862811	standard
7.34796	0.0296341	standard
7.40559	0.0330351	standard
7.53642	0.00906813	standard
7.62608	0.0122741	standard
1.98387	0.0123141	standard
2.10726	0.0375661	standard
2.21765	0.0642301	standard
2.34054	0.0512371	standard
2.45019	0.022654	standard
2.92599	1.0	standard
3.2356	0.0721692	standard
3.37029	0.103836	standard
3.50598	0.0441821	standard
4.09138	0.0700593	standard
4.19178	0.119845	standard
4.29402	0.0685732	standard
4.39991	0.226979	standard
6.88814	0.0417471	standard
6.92454	0.0455811	standard
7.02198	0.198013	standard
7.08036	0.100301	standard
7.26666	0.064804	standard
7.32684	0.0173041	standard
7.39185	0.047695	standard
7.53414	0.0157811	standard
2.04388	0.0134951	standard
2.14019	0.0396671	standard
2.22096	0.066495	standard
2.31535	0.0486821	standard
2.39767	0.0211881	standard
2.92599	1.0	standard
3.26569	0.068792	standard
3.36759	0.108069	standard
3.46968	0.0482301	standard
4.11499	0.0681515	standard
4.19068	0.118692	standard
4.26669	0.063304	standard
4.39997	0.2241	standard
6.90951	0.043083	standard
6.93074	0.041407	standard
7.00473	0.198502	standard
7.01387	0.202115	standard
7.07689	0.0823232	standard
7.08324	0.0824311	standard
7.28885	0.0586165	standard
7.38382	0.054882	standard
7.48916	0.018605	standard
2.06421	0.0139591	standard
2.1505	0.0402821	standard
2.22201	0.0672884	standard
2.30687	0.047725	standard
2.37952	0.0207941	standard
2.92599	1.0	standard
3.276	0.067766	standard
3.36674	0.109517	standard
3.45758	0.0496502	standard
4.12297	0.067006	standard
4.19038	0.118512	standard
4.25791	0.0624954	standard
4.39998	0.223913	standard
6.91631	0.0436094	standard
6.93442	0.040991	standard
7.00436	0.210436	standard
7.08018	0.0805912	standard
7.29657	0.0576323	standard
7.38238	0.0571344	standard
7.47423	0.0204131	standard
2.08067	0.0143181	standard
2.15858	0.040715	standard
2.22278	0.0678121	standard
2.28926	0.0468291	standard
2.29963	0.047186	standard
2.36479	0.020497	standard
2.92599	1.0	standard
3.28432	0.0669872	standard
3.3661	0.110471	standard
3.44789	0.050708	standard
4.12948	0.0665333	standard
4.19016	0.118313	standard
4.25097	0.0620276	standard
4.39999	0.223588	standard
6.92159	0.043987	standard
6.93756	0.040542	standard
7.00648	0.220187	standard
7.07686	0.0789091	standard
7.30297	0.0567001	standard
7.38139	0.0593606	standard
7.46285	0.022516	standard
2.15417	0.0163256	standard
2.19365	0.0434326	standard
2.22553	0.0696621	standard
2.25766	0.044797	standard
2.26444	0.0441601	standard
2.29687	0.018706	standard
2.92599	1.0	standard
3.32294	0.0628841	standard
3.36395	0.113633	standard
3.40493	0.0558286	standard
4.15901	0.0631486	standard
4.18946	0.117697	standard
4.21991	0.0628791	standard
4.4	0.222711	standard
6.94513	0.0454951	standard
6.95183	0.0394083	standard
6.98737	0.064072	standard
6.99381	0.0720341	standard
7.00683	0.13006	standard
7.01531	0.128199	standard
7.05951	0.0677204	standard
7.33567	0.0518911	standard
7.37655	0.0805698	standard
7.41725	0.033516	standard
2.17843	0.0170381	standard
2.20018	0.0423204	standard
2.20476	0.0439753	standard
2.22602	0.0699971	standard
2.24731	0.0442682	standard
2.25201	0.0429471	standard
2.27364	0.018076	standard
2.92599	1.0	standard
3.33619	0.0608546	standard
3.36353	0.114297	standard
3.39087	0.0581401	standard
4.16904	0.0628261	standard
4.18933	0.11752	standard
4.20962	0.062875	standard
4.4	0.222497	standard
6.95241	0.0459584	standard
6.98011	0.0538536	standard
6.98417	0.0483307	standard
7.00745	0.106085	standard
7.0131	0.0886267	standard
7.02575	0.06192	standard
7.05379	0.0642934	standard
7.34783	0.0494515	standard
7.37524	0.0835425	standard
7.4026	0.0371679	standard
2.19046	0.0174311	standard
2.20672	0.0425358	standard
2.21031	0.0440643	standard
2.22622	0.0701484	standard
2.24215	0.0440873	standard
2.24574	0.0425628	standard
2.2619	0.0177181	standard
2.92599	1.0	standard
3.34288	0.0598114	standard
3.3634	0.114427	standard
3.38388	0.0592729	standard
4.17403	0.0627491	standard
4.18928	0.11743	standard
4.20454	0.062767	standard
4.4	0.222427	standard
6.95601	0.0463396	standard
6.97674	0.0514624	standard
7.00806	0.101511	standard
7.01221	0.0869281	standard
7.03041	0.0573121	standard
7.05079	0.0624598	standard
7.35412	0.0478476	standard
7.37479	0.084087	standard
7.39536	0.0385881	standard
2.19776	0.017501	standard
2.21075	0.0426751	standard
2.21353	0.044112	standard
2.22631	0.0701348	standard
2.23906	0.0441649	standard
2.24191	0.042627	standard
2.2549	0.017691	standard
2.92599	1.0	standard
3.34692	0.0597229	standard
3.36333	0.114483	standard
3.37973	0.0593974	standard
4.17706	0.0627195	standard
4.18928	0.117407	standard
4.20144	0.0627941	standard
4.4	0.222397	standard
6.95818	0.0465492	standard
6.97468	0.050613	standard
7.00843	0.09842	standard
7.01182	0.0873779	standard
7.03259	0.0560872	standard
7.04907	0.061116	standard
7.35804	0.0468835	standard
7.37457	0.0842592	standard
7.3911	0.0394119	standard
2.20254	0.0175998	standard
2.21336	0.0425886	standard
2.21574	0.0441254	standard
2.22635	0.0701908	standard
2.237	0.0442104	standard
2.23933	0.0427171	standard
2.25021	0.0175798	standard
2.92599	1.0	standard
3.34965	0.0595634	standard
3.3633	0.114542	standard
3.37696	0.0595625	standard
4.17908	0.0627497	standard
4.18923	0.117408	standard
4.19942	0.0626758	standard
4.4	0.222322	standard
6.95954	0.0468723	standard
6.97333	0.0501665	standard
7.00868	0.0969998	standard
7.01156	0.0877759	standard
7.03417	0.0567238	standard
7.04785	0.0608387	standard
7.36072	0.0462325	standard
7.37447	0.0843226	standard
7.38823	0.0399782	standard
2.206	0.0175971	standard
2.21528	0.0427331	standard
2.21728	0.0442347	standard
2.22638	0.0702119	standard
2.2355	0.0440917	standard
2.23755	0.0425563	standard
2.24681	0.017611	standard
2.92599	1.0	standard
3.35157	0.0596273	standard
3.36325	0.114634	standard
3.37503	0.0595667	standard
4.18056	0.0627815	standard
4.18923	0.117454	standard
4.19794	0.0626875	standard
4.4	0.222304	standard
6.96058	0.0466135	standard
6.97237	0.049365	standard
7.00887	0.0957639	standard
7.01135	0.087838	standard
7.03513	0.0570326	standard
7.04686	0.0607299	standard
7.3626	0.0457645	standard
7.3744	0.084421	standard
7.38619	0.0404266	standard
2.20733	0.0176008	standard
2.21597	0.0424189	standard
2.21794	0.0440345	standard
2.22638	0.0702306	standard
2.23494	0.0441794	standard
2.23681	0.0427057	standard
2.24547	0.017579	standard
2.92599	1.0	standard
3.35237	0.0596334	standard
3.36325	0.114594	standard
3.37424	0.0595697	standard
4.1811	0.0626918	standard
4.18923	0.117404	standard
4.19735	0.0626948	standard
4.4	0.222291	standard
6.96102	0.0471661	standard
6.97199	0.0493282	standard
7.009	0.0966822	standard
7.01121	0.0886258	standard
7.03552	0.0565074	standard
7.04659	0.0607662	standard
7.36334	0.0455129	standard
7.37437	0.0843456	standard
7.3854	0.0405906	standard
2.20851	0.0175908	standard
2.21664	0.0425527	standard
2.21845	0.0441226	standard
2.22638	0.070241	standard
2.2344	0.0442043	standard
2.23615	0.042715	standard
2.24424	0.0176272	standard
2.92599	1.0	standard
3.35296	0.0595602	standard
3.36325	0.114577	standard
3.37354	0.05956	standard
4.18164	0.0627712	standard
4.18923	0.117385	standard
4.19686	0.0626572	standard
4.4	0.222307	standard
6.96132	0.0471759	standard
6.97162	0.0495809	standard
7.009	0.0963223	standard
7.01124	0.0892023	standard
7.03582	0.0571815	standard
7.0461	0.0594553	standard
7.36399	0.0454125	standard
7.37432	0.0843419	standard
7.38471	0.0407266	standard
2.21059	0.0176498	standard
2.21771	0.0424184	standard
2.21935	0.0440025	standard
2.2264	0.0701103	standard
2.23348	0.0439894	standard
2.23512	0.0424176	standard
2.24227	0.0176298	standard
2.92599	1.0	standard
3.35415	0.0595874	standard
3.36325	0.114626	standard
3.37236	0.0595864	standard
4.18243	0.0626631	standard
4.18923	0.117338	standard
4.19602	0.0626648	standard
4.4	0.222289	standard
6.96186	0.0472891	standard
6.97106	0.0493917	standard
7.00913	0.096409	standard
7.01107	0.0891318	standard
7.03666	0.0572923	standard
7.04554	0.0604319	standard
7.36508	0.0451425	standard
7.3743	0.084456	standard
7.38352	0.0409836	standard
2.21138	0.0176066	standard
2.2182	0.0425951	standard
2.2197	0.0441143	standard
2.22643	0.070347	standard
2.23315	0.0441144	standard
2.23465	0.0425951	standard
2.24148	0.0176068	standard
2.92599	1.0	standard
3.35459	0.0596121	standard
3.36325	0.114577	standard
3.37186	0.0595965	standard
4.18282	0.0627402	standard
4.18923	0.117326	standard
4.19563	0.0627414	standard
4.4	0.22227	standard
6.96217	0.046856	standard
6.9708	0.0503413	standard
7.00924	0.0936075	standard
7.01099	0.0900156	standard
7.03681	0.0566218	standard
7.04539	0.0593334	standard
7.36557	0.0450295	standard
7.3743	0.084458	standard
7.38302	0.0410896	standard
2.21217	0.0176262	standard
2.21861	0.04254	standard
2.22007	0.0440741	standard
2.22643	0.070286	standard
2.23279	0.0440741	standard
2.23424	0.04254	standard
2.24069	0.0176261	standard
2.92599	1.0	standard
3.35504	0.0595563	standard
3.36325	0.114557	standard
3.37147	0.0595562	standard
4.18312	0.0626853	standard
4.18923	0.117356	standard
4.19533	0.0626865	standard
4.4	0.222229	standard
6.96237	0.0464763	standard
6.9706	0.0500451	standard
7.00923	0.0934118	standard
7.01101	0.088161	standard
7.03704	0.057267	standard
7.04521	0.0599876	standard
7.36597	0.0449185	standard
7.3743	0.084468	standard
7.38253	0.0412026	standard
2.21547	0.017645	standard
2.22044	0.0426097	standard
2.22153	0.0441219	standard
2.22643	0.0701843	standard
2.23139	0.044332	standard
2.23243	0.0428932	standard
2.23743	0.0175985	standard
2.92599	1.0	standard
3.35692	0.0595421	standard
3.3632	0.114714	standard
3.36954	0.0595912	standard
4.1845	0.062587	standard
4.18923	0.117283	standard
4.19393	0.06257	standard
4.4	0.222253	standard
6.96332	0.0474169	standard
6.96965	0.0474286	standard
7.00948	0.0919682	standard
7.01077	0.0907855	standard
7.03798	0.0578113	standard
7.04439	0.0593221	standard
7.36785	0.0430196	standard
7.37422	0.08426	standard
7.38064	0.0430015	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

{3-[3-(Dimethylamino)propoxy]phenyl}methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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