Methyl 4-acetylbenzoate

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02814
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
	Note 1	14,15,16?17,18,19
	Note 2	20,21?22,23

Sample description:

Compound	Type	Concentration
Methyl 4-acetylbenzoate	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
14	2.704	-14.0	-14.0	0	0	0	0	0	0	0
15	0	2.704	-14.0	0	0	0	0	0	0	0
16	0	0	2.704	0	0	0	0	0	0	0
17	0	0	0	3.959	-14.0	-14.0	0	0	0	0
18	0	0	0	0	3.959	-14.0	0	0	0	0
19	0	0	0	0	0	3.959	0	0	0	0
20	0	0	0	0	0	0	8.145	1.5	7.161	0
21	0	0	0	0	0	0	0	8.145	0	7.161
22	0	0	0	0	0	0	0	0	8.087	1.5
23	0	0	0	0	0	0	0	0	0	8.087

Spectra

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

PPM	Amplitude	Peak Type
2.70411	0.999291	standard
3.95862	1.0	standard
8.08098	0.231007	standard
8.09285	0.341356	standard
8.13925	0.342323	standard
8.15108	0.231762	standard
2.70411	0.777799	standard
3.95862	0.779445	standard
8.11601	1.0	standard
2.70411	0.871713	standard
3.95862	0.871461	standard
7.99129	0.0412901	standard
8.11601	1.0	standard
8.24089	0.041268	standard
2.70411	0.999044	standard
3.95862	1.0	standard
8.0178	0.060951	standard
8.11601	0.928862	standard
8.21422	0.06095	standard
2.70411	1.0	standard
3.95862	0.999867	standard
8.02674	0.068291	standard
8.04306	0.0568871	standard
8.1133	0.805929	standard
8.11895	0.806433	standard
8.18887	0.0568161	standard
8.20541	0.0682371	standard
2.70411	1.0	standard
3.95862	0.998432	standard
8.03382	0.0756684	standard
8.10946	0.709517	standard
8.12261	0.708606	standard
8.1983	0.0756843	standard
2.70411	0.999977	standard
3.95862	1.0	standard
8.06431	0.141945	standard
8.10053	0.450509	standard
8.13149	0.450505	standard
8.16774	0.141573	standard
2.70411	1.0	standard
3.95862	0.998591	standard
8.0732	0.18179	standard
8.09711	0.39567	standard
8.13492	0.396042	standard
8.15883	0.181795	standard
2.70411	0.99893	standard
3.95862	1.0	standard
8.07729	0.205607	standard
8.09508	0.369176	standard
8.13698	0.370093	standard
8.15484	0.204967	standard
2.70411	1.0	standard
3.95862	0.999518	standard
8.07958	0.221498	standard
8.09377	0.352299	standard
8.13826	0.35225	standard
8.15255	0.220607	standard
2.70411	1.0	standard
3.95862	0.997215	standard
8.08098	0.230767	standard
8.09285	0.341003	standard
8.13925	0.341969	standard
8.15108	0.231521	standard
2.70411	1.0	standard
3.95862	0.999193	standard
8.08203	0.239268	standard
8.09216	0.333408	standard
8.13994	0.334012	standard
8.15007	0.238663	standard
2.70411	1.0	standard
3.95862	0.998383	standard
8.08242	0.242005	standard
8.09186	0.331903	standard
8.14016	0.329935	standard
8.14968	0.241357	standard
2.70411	0.999903	standard
3.95862	1.0	standard
8.08275	0.24576	standard
8.09157	0.329212	standard
8.14046	0.329212	standard
8.14928	0.24576	standard
2.70411	0.999257	standard
3.95862	1.0	standard
8.08334	0.250679	standard
8.09117	0.325069	standard
8.14085	0.3227	standard
8.14872	0.24976	standard
2.70411	0.998904	standard
3.95862	1.0	standard
8.08353	0.251095	standard
8.09098	0.321337	standard
8.14105	0.321337	standard
8.1485	0.251095	standard
2.70411	1.0	standard
3.95862	0.999561	standard
8.08373	0.253563	standard
8.09089	0.318643	standard
8.14125	0.32065	standard
8.1483	0.253711	standard
2.70411	1.0	standard
3.95862	0.998448	standard
8.08471	0.261885	standard
8.09009	0.313549	standard
8.14193	0.313386	standard
8.14742	0.258751	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Methyl 4-acetylbenzoate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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