Ethyl 4-methoxyphenylacetate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.01671
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H14O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3
	Note 1	23,24?25,26

Sample description:

Compound	Type	Concentration
Ethyl 4-methoxyphenylacetate	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

	15	16	17	18	19	20	21	22	23	24	25	26	27	28
15	1.233	-14.0	-14.0	0	0	0	7.352	7.352	0	0	0	0	0	0
16	0	1.233	-14.0	0	0	0	7.352	7.352	0	0	0	0	0	0
17	0	0	1.233	0	0	0	7.352	7.352	0	0	0	0	0	0
18	0	0	0	3.828	5.76	5.76	0	0	0	0	0	0	0	0
19	0	0	0	0	3.829	5.76	0	0	0	0	0	0	0	0
20	0	0	0	0	0	3.829	0	0	0	0	0	0	0	0
21	0	0	0	0	0	0	4.163	-14.0	0	0	0	0	0	0
22	0	0	0	0	0	0	0	4.163	0	0	0	0	0	0
23	0	0	0	0	0	0	0	0	6.994	1.5	8.872	0	0	0
24	0	0	0	0	0	0	0	0	0	6.994	0	8.872	0	0
25	0	0	0	0	0	0	0	0	0	0	7.267	1.5	0	0
26	0	0	0	0	0	0	0	0	0	0	0	7.267	0	0
27	0	0	0	0	0	0	0	0	0	0	0	0	3.676	-14.0
28	0	0	0	0	0	0	0	0	0	0	0	0	0	3.676

Spectra

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

PPM	Amplitude	Peak Type
1.22091	0.261974	standard
1.23313	0.511809	standard
1.24539	0.261907	standard
3.67623	0.67124	standard
3.82869	1.00002	standard
4.14471	0.0898808	standard
4.15693	0.257319	standard
4.1692	0.258149	standard
4.18143	0.0898102	standard
6.98604	0.269977	standard
7.00071	0.300128	standard
7.25959	0.300128	standard
7.27426	0.269977	standard
1.04471	0.203966	standard
1.22762	0.46529	standard
1.41032	0.262109	standard
3.6764	0.673952	standard
3.82873	1.0	standard
4.07848	0.247795	standard
4.26156	0.215805	standard
4.44587	0.0676601	standard
6.84142	0.106924	standard
7.06776	0.476517	standard
7.19254	0.476507	standard
7.41892	0.106875	standard
1.10838	0.229116	standard
1.23064	0.491068	standard
1.35288	0.266763	standard
3.67627	0.672828	standard
3.82868	1.0	standard
3.98317	0.108036	standard
4.10543	0.253242	standard
4.22768	0.235938	standard
4.35018	0.0766121	standard
6.90039	0.151253	standard
7.04952	0.418384	standard
7.21081	0.418522	standard
7.35992	0.151238	standard
1.13998	0.241053	standard
1.23173	0.498711	standard
1.32347	0.264703	standard
3.67625	0.670725	standard
3.82869	1.0	standard
4.0275	0.0976411	standard
4.11923	0.254115	standard
4.21098	0.244889	standard
4.30282	0.0812792	standard
6.92722	0.178628	standard
7.03837	0.387423	standard
7.22193	0.387419	standard
7.33309	0.17862	standard
1.15046	0.246138	standard
1.23203	0.501122	standard
1.3136	0.263285	standard
3.67624	0.671397	standard
3.82869	1.0	standard
4.04234	0.095531	standard
4.12385	0.253423	standard
4.20543	0.248623	standard
4.28702	0.083375	standard
6.93573	0.18941	standard
7.03435	0.376099	standard
7.22595	0.376096	standard
7.32457	0.189403	standard
1.1588	0.248845	standard
1.23224	0.50274	standard
1.30568	0.262171	standard
3.67624	0.67044	standard
3.82869	1.0	standard
4.05428	0.0941019	standard
4.12761	0.253002	standard
4.20108	0.25067	standard
4.27448	0.0845622	standard
6.94234	0.198002	standard
7.03091	0.367531	standard
7.22939	0.367291	standard
7.31803	0.197974	standard
1.19621	0.258775	standard
1.23293	0.507749	standard
1.26967	0.259761	standard
3.67623	0.668473	standard
3.82869	1.0	standard
4.10828	0.0892452	standard
4.14503	0.254837	standard
4.18176	0.256448	standard
4.21849	0.0890881	standard
6.96977	0.239757	standard
7.01384	0.326678	standard
7.24646	0.326677	standard
7.29053	0.239755	standard
1.2086	0.26021	standard
1.23308	0.509587	standard
1.25756	0.260297	standard
3.67623	0.668393	standard
3.82869	1.00001	standard
4.12642	0.0893654	standard
4.1509	0.256176	standard
4.1754	0.25652	standard
4.19991	0.0891779	standard
6.97806	0.253483	standard
7.0075	0.312458	standard
7.2528	0.312458	standard
7.28224	0.253482	standard
1.21474	0.260837	standard
1.23313	0.5101	standard
1.25149	0.260591	standard
3.67623	0.668952	standard
3.82869	1.00001	standard
4.13559	0.0894469	standard
4.15394	0.256865	standard
4.17231	0.25708	standard
4.19069	0.0894057	standard
6.9821	0.261002	standard
7.00415	0.305887	standard
7.25615	0.305887	standard
7.2782	0.261002	standard
1.21843	0.261478	standard
1.23313	0.511146	standard
1.24785	0.261255	standard
3.67623	0.670106	standard
3.82869	1.00001	standard
4.14104	0.0895068	standard
4.15574	0.257345	standard
4.17041	0.257689	standard
4.18509	0.0896651	standard
6.98446	0.265639	standard
7.00208	0.30276	standard
7.25822	0.302749	standard
7.27583	0.266636	standard
1.22091	0.261971	standard
1.23313	0.512192	standard
1.24539	0.26201	standard
3.67623	0.671513	standard
3.82869	1.00002	standard
4.14471	0.0899229	standard
4.15693	0.25785	standard
4.1692	0.258193	standard
4.18143	0.0898454	standard
6.98604	0.270087	standard
7.00071	0.300251	standard
7.25959	0.300251	standard
7.27426	0.270087	standard
1.22265	0.262885	standard
1.23318	0.514796	standard
1.24366	0.262969	standard
3.67623	0.674069	standard
3.82872	1.00048	standard
4.14733	0.0901524	standard
4.1578	0.258888	standard
4.16831	0.259155	standard
4.1788	0.0902389	standard
6.98712	0.273218	standard
6.99972	0.299178	standard
7.26058	0.299178	standard
7.27318	0.273217	standard
1.22336	0.263542	standard
1.23318	0.515326	standard
1.24296	0.263326	standard
3.67623	0.675091	standard
3.82872	1.00054	standard
4.14837	0.09039	standard
4.15815	0.259452	standard
4.16793	0.259444	standard
4.17776	0.0902169	standard
6.98762	0.273964	standard
6.99933	0.298628	standard
7.26097	0.298611	standard
7.27268	0.275566	standard
1.22396	0.264047	standard
1.23318	0.516486	standard
1.24232	0.263894	standard
3.67623	0.676123	standard
3.82872	1.0006	standard
4.14926	0.0905027	standard
4.15848	0.259544	standard
4.16763	0.259752	standard
4.17682	0.0905449	standard
6.98801	0.277006	standard
6.99893	0.299895	standard
7.26137	0.29797	standard
7.27239	0.275219	standard
1.22497	0.264539	standard
1.23318	0.517677	standard
1.2413	0.265088	standard
3.67623	0.678284	standard
3.82872	1.00074	standard
4.1508	0.0906639	standard
4.15898	0.260835	standard
4.16712	0.260559	standard
4.17528	0.0906824	standard
6.9886	0.28094	standard
6.99834	0.294661	standard
7.26196	0.294661	standard
7.2717	0.28094	standard
1.22545	0.265527	standard
1.23318	0.519032	standard
1.24091	0.265545	standard
3.67623	0.67977	standard
3.82872	1.00081	standard
4.15145	0.0910349	standard
4.15917	0.261466	standard
4.16691	0.261673	standard
4.17464	0.091036	standard
6.9889	0.28242	standard
6.99815	0.296054	standard
7.26215	0.293984	standard
7.2714	0.282443	standard
1.22582	0.265422	standard
1.23318	0.52032	standard
1.24051	0.266107	standard
3.67623	0.681162	standard
3.82872	1.00088	standard
4.15204	0.091236	standard
4.15937	0.262219	standard
4.16671	0.262148	standard
4.17404	0.091234	standard
6.98909	0.282454	standard
6.99795	0.294907	standard
7.26242	0.295447	standard
7.27121	0.281942	standard
1.22753	0.269534	standard
1.23318	0.527144	standard
1.23883	0.269534	standard
3.67623	0.689904	standard
3.82871	1.00133	standard
4.15452	0.0923369	standard
4.1602	0.264603	standard
4.16585	0.264621	standard
4.17151	0.0919976	standard
6.99018	0.293247	standard
6.99697	0.293929	standard
7.26344	0.296229	standard
7.27012	0.293343	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethyl 4-methoxyphenylacetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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