M-Tolyl acetate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04478
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
	Note 1	aromatic contaminants
	Note 2	19?20
	Note 3	12,13,14?15,16,17

Sample description:

Compound	Type	Concentration
M-Tolyl acetate	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
12	2.347	-14.0	-14.0	0	0	0	0	0	0	0
13	0	2.347	-14.0	0	0	0	0	0	0	0
14	0	0	2.347	0	0	0	0	0	0	0
15	0	0	0	2.323	-14.0	-14.0	0	0	0	0
16	0	0	0	0	2.323	-14.0	0	0	0	0
17	0	0	0	0	0	2.323	0	0	0	0
18	0	0	0	0	0	0	7.351	8.745	8.202	0
19	0	0	0	0	0	0	0	6.946	0	0
20	0	0	0	0	0	0	0	0	7.18	0
21	0	0	0	0	0	0	0	0	0	6.993

Spectra

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

PPM	Amplitude	Peak Type
2.32343	0.999207	standard
2.34743	1.0	standard
6.93858	0.162446	standard
6.95315	0.174485	standard
6.99322	0.331971	standard
7.17246	0.155333	standard
7.18614	0.181397	standard
7.33681	0.0954848	standard
7.35097	0.156172	standard
7.36507	0.0763621	standard
2.33541	1.0	standard
6.63134	0.00448712	standard
6.80095	0.0395441	standard
6.83924	0.0402272	standard
6.99352	0.288455	standard
7.22844	0.244797	standard
7.4248	0.055653	standard
7.61487	0.0140761	standard
2.32699	1.0	standard
2.34386	0.99956	standard
6.86721	0.0690931	standard
6.9938	0.366156	standard
7.09825	0.063009	standard
7.21773	0.190287	standard
7.25282	0.184051	standard
7.3874	0.087436	standard
7.51941	0.023621	standard
2.32468	1.00001	standard
2.34619	0.999812	standard
6.88747	0.0957181	standard
6.99252	0.419864	standard
7.11808	0.0709311	standard
7.21448	0.195718	standard
7.27075	0.147462	standard
7.3725	0.109776	standard
7.47347	0.032254	standard
2.32425	0.998992	standard
2.34662	1.0	standard
6.8942	0.105498	standard
6.99154	0.413017	standard
7.125	0.0780217	standard
7.21243	0.199986	standard
7.27702	0.141112	standard
7.36819	0.117757	standard
7.45862	0.035964	standard
2.32399	1.00001	standard
2.34688	0.999399	standard
6.89959	0.11361	standard
6.99148	0.385903	standard
7.13078	0.0855762	standard
7.21032	0.202427	standard
7.28252	0.136515	standard
7.36505	0.124038	standard
7.44682	0.0393262	standard
2.32347	0.999522	standard
2.34739	1.00007	standard
6.92326	0.145558	standard
6.96644	0.189919	standard
6.99321	0.326869	standard
7.15677	0.124715	standard
7.19758	0.200176	standard
7.31222	0.113925	standard
7.35434	0.14836	standard
7.39619	0.0590594	standard
2.32344	0.999524	standard
2.34743	1.00001	standard
6.93099	0.155048	standard
6.96	0.180632	standard
6.99322	0.328932	standard
7.16483	0.140839	standard
7.19219	0.191836	standard
7.32402	0.104855	standard
7.35223	0.152793	standard
7.38033	0.0672842	standard
2.32344	0.999031	standard
2.34743	1.0	standard
6.93486	0.158934	standard
6.95657	0.17737	standard
6.99322	0.330541	standard
7.16874	0.148106	standard
7.18926	0.186838	standard
7.33037	0.100224	standard
7.35149	0.155006	standard
7.3726	0.0717422	standard
2.32343	0.998429	standard
2.34743	1.0	standard
6.93709	0.161032	standard
6.95454	0.175579	standard
6.99322	0.331332	standard
7.17102	0.152353	standard
7.18738	0.183498	standard
7.33423	0.0973608	standard
7.35118	0.155067	standard
7.36804	0.0744852	standard
2.32343	0.998171	standard
2.34743	1.0	standard
6.93858	0.162362	standard
6.95315	0.174395	standard
6.99322	0.331799	standard
7.17246	0.155252	standard
7.18614	0.181303	standard
7.33681	0.0954358	standard
7.35097	0.156092	standard
7.36507	0.0763221	standard
2.32343	1.0	standard
2.34744	0.999876	standard
6.93967	0.163452	standard
6.95216	0.173731	standard
6.99322	0.3324	standard
7.17355	0.157414	standard
7.18525	0.179804	standard
7.33879	0.0941769	standard
7.35086	0.158484	standard
7.36299	0.0777151	standard
2.32343	0.999224	standard
2.34744	1.0	standard
6.94006	0.163759	standard
6.95176	0.173336	standard
6.99322	0.332406	standard
7.17394	0.158171	standard
7.18485	0.179075	standard
7.33949	0.0935558	standard
7.35086	0.157298	standard
7.36209	0.0782621	standard
2.32343	0.997463	standard
2.34744	1.0	standard
6.94046	0.163966	standard
6.95137	0.172923	standard
6.99322	0.332207	standard
7.17434	0.158737	standard
7.18455	0.178327	standard
7.34018	0.0930309	standard
7.35076	0.155938	standard
7.3614	0.078619	standard
2.32343	0.999521	standard
2.34744	1.0	standard
6.94105	0.164664	standard
6.95077	0.17262	standard
6.99322	0.332695	standard
7.17494	0.160038	standard
7.18406	0.177486	standard
7.34137	0.092363	standard
7.3507	0.157087	standard
7.36011	0.0795191	standard
2.32343	0.999518	standard
2.34744	1.0	standard
6.94135	0.164882	standard
6.95057	0.172414	standard
6.99322	0.332751	standard
7.17513	0.160534	standard
7.18376	0.177068	standard
7.34177	0.0919749	standard
7.3507	0.15596	standard
7.35961	0.0798501	standard
2.32343	0.996957	standard
2.34744	1.0	standard
6.94155	0.164889	standard
6.95027	0.17203	standard
6.99322	0.332373	standard
7.17543	0.160805	standard
7.18356	0.176493	standard
7.34226	0.0915849	standard
7.3507	0.154631	standard
7.35912	0.0800791	standard
2.32343	1.0	standard
2.34744	0.998946	standard
6.94264	0.168658	standard
6.94933	0.167972	standard
6.99322	0.332913	standard
7.17642	0.162863	standard
7.18267	0.174955	standard
7.34415	0.088927	standard
7.35066	0.15298	standard
7.35714	0.0828221	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

M-Tolyl acetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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