3-Methoxyphenethyl alcohol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01147
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
	Note 1	19,18?20,21
	Note 2	17?16

Sample description:

Compound	Type	Concentration
3-Methoxyphenethyl alcohol	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

	12	13	14	15	16	17	18	19	20	21	22
12	3.83	-14.0	-14.0	0	0	0	0	0	0	0	0
13	0	3.83	-14.0	0	0	0	0	0	0	0	0
14	0	0	3.83	0	0	0	0	0	0	0	0
15	0	0	0	7.319	8.249	8.249	0	0	0	0	0
16	0	0	0	0	6.942	0	0	0	0	0	1.627
17	0	0	0	0	0	6.893	0	0	0	0	2.395
18	0	0	0	0	0	0	2.843	-14.0	7.035	7.035	0
19	0	0	0	0	0	0	0	2.843	7.035	7.035	0
20	0	0	0	0	0	0	0	0	3.83	-14.0	0
21	0	0	0	0	0	0	0	0	0	3.83	0
22	0	0	0	0	0	0	0	0	0	0	6.919

Spectra

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

PPM	Amplitude	Peak Type
2.83103	0.130079	standard
2.84272	0.253862	standard
2.85447	0.129709	standard
3.81831	0.144922	standard
3.8299	1.00021	standard
3.84169	0.14459	standard
6.88395	0.0655181	standard
6.88773	0.0790428	standard
6.8976	0.0678237	standard
6.90137	0.0890285	standard
6.91868	0.138496	standard
6.92193	0.0950538	standard
6.93447	0.089682	standard
6.9365	0.0766013	standard
6.9482	0.0905232	standard
6.95031	0.0825059	standard
7.30522	0.0687254	standard
7.31888	0.126054	standard
7.33253	0.0601149	standard
2.64683	0.0696991	standard
2.66672	0.073309	standard
2.83657	0.201564	standard
3.00142	0.159874	standard
3.67371	0.178971	standard
3.83057	1.0	standard
4.00439	0.0890093	standard
6.78087	0.074683	standard
6.87504	0.157922	standard
6.95052	0.331982	standard
6.99322	0.252771	standard
7.16333	0.135151	standard
7.30373	0.0685853	standard
7.36641	0.0434581	standard
7.45628	0.0187981	standard
7.52392	0.0167241	standard
7.56538	0.0192231	standard
2.72043	0.0919161	standard
2.83722	0.224324	standard
2.95226	0.152517	standard
3.72113	0.170191	standard
3.83053	1.0	standard
3.95098	0.106215	standard
6.79331	0.0469521	standard
6.83024	0.093142	standard
6.89022	0.16533	standard
6.93706	0.309298	standard
6.98679	0.180074	standard
7.20246	0.0949344	standard
7.29778	0.0485112	standard
7.34082	0.0655871	standard
7.41501	0.0183021	standard
7.47591	0.0240381	standard
2.75154	0.102773	standard
2.83914	0.23693	standard
2.92644	0.148324	standard
3.74664	0.165191	standard
3.83043	1.00001	standard
3.92068	0.117221	standard
6.82019	0.0509554	standard
6.84777	0.0915908	standard
6.89839	0.191494	standard
6.93035	0.306806	standard
6.98121	0.145892	standard
7.22745	0.0765506	standard
7.33209	0.0717173	standard
7.39696	0.0156521	standard
7.43277	0.0279533	standard
2.76197	0.106246	standard
2.83983	0.240615	standard
2.91756	0.146392	standard
3.75541	0.163273	standard
3.83037	1.0	standard
3.91043	0.120464	standard
6.82912	0.0524293	standard
6.85319	0.0898321	standard
6.90219	0.207934	standard
6.92794	0.308439	standard
6.97867	0.137502	standard
7.23669	0.0704883	standard
7.28478	0.0252161	standard
7.33014	0.072396	standard
7.41865	0.029714	standard
2.77025	0.109358	standard
2.84036	0.24335	standard
2.91042	0.145067	standard
3.76251	0.161734	standard
3.83031	1.00001	standard
3.90216	0.123362	standard
6.83634	0.0536731	standard
6.85736	0.0881023	standard
6.90581	0.226023	standard
6.92593	0.310616	standard
6.97636	0.131396	standard
7.24437	0.066927	standard
7.28141	0.0226192	standard
7.32912	0.0726102	standard
7.40754	0.031695	standard
2.80706	0.121822	standard
2.84218	0.2514	standard
2.87731	0.137572	standard
3.79548	0.153397	standard
3.83002	1.00009	standard
3.86559	0.13621	standard
6.87174	0.0694842	standard
6.87604	0.0706597	standard
6.91632	0.347343	standard
6.96054	0.107729	standard
7.28021	0.0569055	standard
7.31907	0.0899984	standard
7.36205	0.0447123	standard
2.81909	0.12684	standard
2.84252	0.252716	standard
2.86596	0.132207	standard
3.80685	0.147563	standard
3.82995	1.00007	standard
3.85355	0.14166	standard
6.87513	0.0617598	standard
6.88182	0.080774	standard
6.90992	0.159793	standard
6.91234	0.15728	standard
6.91798	0.16946	standard
6.92587	0.185406	standard
6.95393	0.0990128	standard
7.29275	0.0682465	standard
7.31966	0.115087	standard
7.34628	0.051458	standard
2.82508	0.128964	standard
2.84262	0.253258	standard
2.86026	0.130744	standard
3.81253	0.145969	standard
3.82992	1.00028	standard
3.84762	0.143446	standard
6.8794	0.0631082	standard
6.88493	0.0811597	standard
6.89976	0.0645022	standard
6.90534	0.10745	standard
6.9184	0.147453	standard
6.92373	0.106258	standard
6.93026	0.107602	standard
6.95097	0.0942413	standard
6.95401	0.0843162	standard
7.29877	0.0699569	standard
7.3192	0.123964	standard
7.33947	0.0572646	standard
2.8287	0.129707	standard
2.84267	0.253198	standard
2.85674	0.13052	standard
3.81604	0.145838	standard
3.8299	1.00022	standard
3.84401	0.144296	standard
6.88216	0.0648169	standard
6.88657	0.0799513	standard
6.89845	0.0664472	standard
6.90296	0.0947097	standard
6.91856	0.141422	standard
6.92261	0.0971047	standard
6.93282	0.0938481	standard
6.94932	0.0919196	standard
6.95186	0.0826911	standard
7.30259	0.0695207	standard
7.31895	0.125517	standard
7.33531	0.059415	standard
2.83103	0.130133	standard
2.84272	0.253221	standard
2.85447	0.129763	standard
3.81831	0.144989	standard
3.8299	1.00021	standard
3.84169	0.144658	standard
6.88395	0.0655041	standard
6.88773	0.0790258	standard
6.8976	0.0678097	standard
6.90137	0.0890095	standard
6.91868	0.138467	standard
6.92193	0.0950348	standard
6.93447	0.089663	standard
6.9365	0.0765853	standard
6.9482	0.0905042	standard
6.95031	0.0824889	standard
7.30522	0.0687104	standard
7.31888	0.126027	standard
7.33253	0.0601009	standard
2.83271	0.129966	standard
2.84272	0.253212	standard
2.85283	0.12987	standard
3.81994	0.145062	standard
3.82989	1.00007	standard
3.84001	0.144391	standard
6.88522	0.0661959	standard
6.88848	0.0782661	standard
6.89692	0.0684012	standard
6.90023	0.0854446	standard
6.91873	0.136999	standard
6.92159	0.0927676	standard
6.93566	0.0875756	standard
6.93742	0.0773574	standard
6.94737	0.0889938	standard
6.94925	0.0816674	standard
7.3071	0.0679968	standard
7.3188	0.126113	standard
7.3305	0.0607409	standard
2.83341	0.129941	standard
2.84275	0.253111	standard
2.85214	0.129889	standard
3.82063	0.145164	standard
3.82989	1.00008	standard
3.83932	0.14444	standard
6.88576	0.0665964	standard
6.88878	0.0781046	standard
6.89671	0.069195	standard
6.89973	0.08456	standard
6.91877	0.13609	standard
6.92139	0.0932095	standard
6.9361	0.0867651	standard
6.93776	0.0776177	standard
6.94706	0.0884595	standard
6.94883	0.0815437	standard
7.3078	0.0676958	standard
7.3188	0.12608	standard
7.32971	0.0609511	standard
2.834	0.129882	standard
2.84277	0.253683	standard
2.85154	0.129882	standard
3.82123	0.145184	standard
3.82989	1.00009	standard
3.83872	0.14441	standard
6.8862	0.0669969	standard
6.88903	0.0779796	standard
6.89651	0.0695387	standard
6.89934	0.0836028	standard
6.91884	0.13638	standard
6.92119	0.0937174	standard
6.93649	0.08581	standard
6.93811	0.0773272	standard
6.94675	0.0876488	standard
6.94846	0.0809284	standard
7.30849	0.06749	standard
7.31875	0.126286	standard
7.32901	0.0611321	standard
2.83499	0.129889	standard
2.84277	0.252853	standard
2.8506	0.130079	standard
3.82216	0.145322	standard
3.82989	1.00012	standard
3.83773	0.144451	standard
6.88698	0.0676825	standard
6.88948	0.0776011	standard
6.89609	0.0698923	standard
6.89865	0.0819035	standard
6.91888	0.135559	standard
6.92089	0.0941494	standard
6.93717	0.0845844	standard
6.93866	0.07734	standard
6.94635	0.0879862	standard
6.94777	0.0820975	standard
7.30958	0.0670541	standard
7.31875	0.126256	standard
7.32787	0.0615389	standard
2.83539	0.130005	standard
2.84277	0.254217	standard
2.8502	0.130052	standard
3.82256	0.145232	standard
3.82989	1.00013	standard
3.83734	0.144469	standard
6.88727	0.0680642	standard
6.88963	0.0777184	standard
6.89589	0.0699061	standard
6.89836	0.0811352	standard
6.91886	0.135909	standard
6.92086	0.093079	standard
6.9374	0.0838343	standard
6.93889	0.0767768	standard
6.94615	0.0878979	standard
6.94748	0.0822628	standard
7.31008	0.0669642	standard
7.31873	0.12618	standard
7.32738	0.0617359	standard
2.83574	0.130181	standard
2.84277	0.253539	standard
2.84981	0.130181	standard
3.82291	0.144917	standard
3.82989	1.00014	standard
3.83694	0.144505	standard
6.88756	0.0694061	standard
6.88983	0.0788119	standard
6.89579	0.0693693	standard
6.89806	0.0796272	standard
6.91886	0.134673	standard
6.92068	0.0945752	standard
6.93772	0.0852829	standard
6.93896	0.0791324	standard
6.94595	0.0879178	standard
6.94719	0.0825637	standard
7.31048	0.0655438	standard
7.31873	0.126143	standard
7.32693	0.0628589	standard
2.83742	0.130345	standard
2.84277	0.25397	standard
2.84822	0.130166	standard
3.82454	0.145437	standard
3.82989	1.00023	standard
3.83531	0.144897	standard
6.88884	0.0706629	standard
6.89053	0.0783048	standard
6.89513	0.07037	standard
6.89687	0.0778667	standard
6.91769	0.0967804	standard
6.91894	0.133702	standard
6.92028	0.0940855	standard
6.93889	0.0865679	standard
6.9398	0.0822787	standard
6.94512	0.0841337	standard
6.94618	0.0795061	standard
7.31231	0.0643779	standard
7.31865	0.126491	standard
7.325	0.0643779	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methoxyphenethyl alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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