4-Ethoxy-3-methoxybenzyl alcohol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02827
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3
	Note 1	25,26 very weak intensity (saturated?)

Sample description:

Compound	Type	Concentration
4-Ethoxy-3-methoxybenzyl 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

	14	15	16	17	18	19	20	21	22	23	24	25	26
14	1.383	-14.0	-14.0	0	0	0	7.337	7.337	0	0	0	0	0
15	0	1.383	-14.0	0	0	0	7.337	7.337	0	0	0	0	0
16	0	0	1.383	0	0	0	7.337	7.337	0	0	0	0	0
17	0	0	0	3.868	-14.0	-14.0	0	0	0	0	0	0	0
18	0	0	0	0	3.868	-14.0	0	0	0	0	0	0	0
19	0	0	0	0	0	3.868	0	0	0	0	0	0	0
20	0	0	0	0	0	0	4.138	-14.0	0	0	0	0	0
21	0	0	0	0	0	0	0	4.138	0	0	0	0	0
22	0	0	0	0	0	0	0	0	6.983	8.43	1.704	0	0
23	0	0	0	0	0	0	0	0	0	7.05	0	0	0
24	0	0	0	0	0	0	0	0	0	0	7.076	0	0
25	0	0	0	0	0	0	0	0	0	0	0	4.571	-14.0
26	0	0	0	0	0	0	0	0	0	0	0	0	4.571

Spectra

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

PPM	Amplitude	Peak Type
1.37093	0.260091	standard
1.3832	0.508733	standard
1.39541	0.260163	standard
3.86796	1.0	standard
4.11956	0.0891794	standard
4.13183	0.256374	standard
4.14403	0.256384	standard
4.15623	0.0892249	standard
4.5707	0.666693	standard
6.97451	0.0858196	standard
6.97696	0.0877391	standard
6.98861	0.130357	standard
6.99091	0.132149	standard
7.04337	0.204267	standard
7.0574	0.137997	standard
7.07438	0.215961	standard
7.07674	0.212143	standard
1.19499	0.187953	standard
1.37738	0.434757	standard
1.55952	0.247359	standard
3.86819	1.0	standard
4.05351	0.237893	standard
4.23654	0.20334	standard
4.42331	0.078553	standard
4.57068	0.613056	standard
6.81375	0.0163581	standard
7.02361	0.585375	standard
1.25855	0.226388	standard
1.38055	0.491568	standard
1.50245	0.269073	standard
3.86797	1.0	standard
3.95746	0.128847	standard
4.08062	0.257175	standard
4.2026	0.235173	standard
4.32496	0.0785285	standard
4.5707	0.664602	standard
6.87405	0.0223471	standard
7.02076	0.544083	standard
7.06774	0.321822	standard
7.15911	0.0338331	standard
1.29012	0.235982	standard
1.38171	0.50067	standard
1.47324	0.269797	standard
3.86796	1.0	standard
4.00269	0.103995	standard
4.0943	0.257152	standard
4.18583	0.24266	standard
4.27751	0.080819	standard
4.5707	0.666121	standard
6.90599	0.0279063	standard
7.02263	0.440583	standard
7.07058	0.288021	standard
7.12926	0.0473331	standard
1.30064	0.240337	standard
1.38201	0.501375	standard
1.46341	0.26881	standard
3.86796	1.0	standard
4.01752	0.100463	standard
4.09891	0.258484	standard
4.18035	0.244558	standard
4.26176	0.0815955	standard
4.5707	0.666309	standard
6.91655	0.030726	standard
7.02558	0.394222	standard
7.07102	0.277832	standard
7.11865	0.0555441	standard
1.30896	0.243476	standard
1.38226	0.503398	standard
1.45546	0.267621	standard
3.86796	1.0	standard
4.02944	0.098366	standard
4.10267	0.257619	standard
4.17594	0.246914	standard
4.24923	0.082395	standard
4.5707	0.666406	standard
6.92469	0.033609	standard
7.01246	0.307837	standard
7.02739	0.362937	standard
7.07125	0.270429	standard
7.10972	0.0651692	standard
1.34628	0.257283	standard
1.38299	0.507484	standard
1.41962	0.260598	standard
3.86796	1.0	standard
4.08329	0.0893922	standard
4.1199	0.254247	standard
4.15657	0.256545	standard
4.19325	0.0890293	standard
4.5707	0.666612	standard
6.95325	0.054614	standard
6.95956	0.0557327	standard
7.0015	0.187138	standard
7.03476	0.265992	standard
7.07388	0.287983	standard
1.35866	0.259712	standard
1.3831	0.507842	standard
1.40753	0.259712	standard
3.86796	1.0	standard
4.10143	0.0892603	standard
4.1258	0.254941	standard
4.15029	0.257075	standard
4.17472	0.0890699	standard
4.5707	0.666629	standard
6.96437	0.0678202	standard
6.96881	0.0717503	standard
6.99245	0.147388	standard
6.99687	0.15792	standard
7.03846	0.237151	standard
7.06745	0.158887	standard
7.07315	0.242821	standard
7.07776	0.217266	standard
1.36481	0.259993	standard
1.38315	0.508159	standard
1.40148	0.259993	standard
3.86796	1.0	standard
4.11049	0.0891909	standard
4.12883	0.256247	standard
4.14713	0.256145	standard
4.1655	0.0891429	standard
4.5707	0.666663	standard
6.96963	0.0765469	standard
6.97308	0.079724	standard
6.99066	0.138214	standard
6.99409	0.145256	standard
7.04079	0.221737	standard
7.06185	0.130283	standard
7.07382	0.224725	standard
7.07726	0.212324	standard
1.36848	0.259869	standard
1.3832	0.508726	standard
1.39781	0.259929	standard
3.86796	1.0	standard
4.11594	0.0890829	standard
4.13061	0.256086	standard
4.14528	0.255973	standard
4.15995	0.0890659	standard
4.5707	0.666682	standard
6.9726	0.0825242	standard
6.97542	0.0844325	standard
6.98946	0.132627	standard
6.99227	0.136597	standard
7.04227	0.211263	standard
7.05914	0.133684	standard
7.07417	0.218248	standard
7.07698	0.212052	standard
1.37093	0.260092	standard
1.3832	0.508734	standard
1.39541	0.260163	standard
3.86796	1.0	standard
4.11956	0.0891794	standard
4.13183	0.256374	standard
4.14403	0.256385	standard
4.15623	0.0892249	standard
4.5707	0.666693	standard
6.97451	0.0858196	standard
6.97696	0.0877391	standard
6.98861	0.130358	standard
6.99091	0.13215	standard
7.04337	0.204268	standard
7.0574	0.137996	standard
7.07438	0.215962	standard
7.07674	0.212144	standard
1.37271	0.259666	standard
1.3832	0.508423	standard
1.39365	0.260392	standard
3.86796	1.0	standard
4.12219	0.0892567	standard
4.13269	0.256102	standard
4.14314	0.256322	standard
4.15366	0.0891411	standard
4.5707	0.666667	standard
6.97586	0.0888561	standard
6.97797	0.0900517	standard
6.98798	0.127297	standard
6.98994	0.128186	standard
7.04416	0.199106	standard
7.05621	0.141591	standard
7.07455	0.213854	standard
7.07659	0.211729	standard
1.37341	0.258843	standard
1.3832	0.508041	standard
1.39296	0.260692	standard
3.86796	1.0	standard
4.12323	0.089264	standard
4.13302	0.256583	standard
4.1428	0.256905	standard
4.15257	0.0892936	standard
4.5707	0.666661	standard
6.97645	0.0905954	standard
6.97837	0.0915802	standard
6.98765	0.12553	standard
6.98957	0.125899	standard
7.04451	0.197326	standard
7.05571	0.143081	standard
7.07464	0.213167	standard
7.07655	0.211979	standard
1.37403	0.260245	standard
1.3832	0.508257	standard
1.39236	0.260245	standard
3.86796	1.0	standard
4.12417	0.0892569	standard
4.13332	0.256096	standard
4.14251	0.256442	standard
4.15167	0.0891024	standard
4.5707	0.666664	standard
6.97695	0.0924731	standard
6.97867	0.0934175	standard
6.98745	0.125638	standard
6.98917	0.125754	standard
7.0448	0.195558	standard
7.05531	0.144544	standard
7.07474	0.21479	standard
7.07645	0.213889	standard
1.37502	0.260203	standard
1.3832	0.508053	standard
1.39135	0.259881	standard
3.86796	1.0	standard
4.12566	0.0892269	standard
4.13382	0.256012	standard
4.14198	0.256011	standard
4.15014	0.0892238	standard
4.5707	0.66664	standard
6.97771	0.0937604	standard
6.97929	0.0945118	standard
6.98703	0.123294	standard
6.9886	0.123145	standard
7.0453	0.192583	standard
7.05462	0.146997	standard
7.07481	0.213057	standard
7.07639	0.212654	standard
1.37549	0.260067	standard
1.3832	0.507189	standard
1.39088	0.260544	standard
3.86796	1.0	standard
4.12635	0.089342	standard
4.13405	0.256208	standard
4.14175	0.256189	standard
4.14949	0.0890861	standard
4.5707	0.666665	standard
6.978	0.0944452	standard
6.9795	0.0951933	standard
6.98692	0.122524	standard
6.98842	0.122348	standard
7.0455	0.191338	standard
7.05437	0.147713	standard
7.0748	0.213029	standard
7.07629	0.21265	standard
1.37584	0.259446	standard
1.3832	0.50836	standard
1.3905	0.260132	standard
3.86796	1.0	standard
4.1269	0.0890981	standard
4.13425	0.256198	standard
4.14155	0.255092	standard
4.1489	0.0890812	standard
4.5707	0.666665	standard
6.97829	0.0953541	standard
6.9797	0.0960972	standard
6.98672	0.122279	standard
6.98812	0.121757	standard
7.04569	0.190217	standard
7.05412	0.148994	standard
7.0749	0.21324	standard
7.0763	0.213177	standard
1.37757	0.259607	standard
1.3832	0.507159	standard
1.3888	0.260469	standard
3.86796	1.0	standard
4.12942	0.0892269	standard
4.13507	0.256185	standard
4.14072	0.256494	standard
4.14637	0.0892309	standard
4.5707	0.666666	standard
6.97955	0.0984935	standard
6.98062	0.0992728	standard
6.98597	0.1166	standard
6.98718	0.115902	standard
7.04659	0.185323	standard
7.05303	0.153402	standard
7.07507	0.213428	standard
7.07613	0.213403	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Ethoxy-3-methoxybenzyl alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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