4-Isopropylbenzoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01115
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
	Note 1	19,20?21,22

Sample description:

Compound	Type	Concentration
4-isopropylbenzoic acid	Solute	Saturated1
ethanol	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	23	16	17	18	19	21	22	20
13	1.262	-12.5	-12.5	7.022	0	0	0	0	0	0	0
14	0	1.262	-12.5	7.022	0	0	0	0	0	0	0
15	0	0	1.262	7.022	0	0	0	0	0	0	0
23	0	0	0	2.958	7.022	7.022	7.022	0	0	0	0
16	0	0	0	0	1.262	-12.5	-12.5	0	0	0	0
17	0	0	0	0	0	1.262	-12.5	0	0	0	0
18	0	0	0	0	0	0	1.262	0	0	0	0
19	0	0	0	0	0	0	0	7.295	7.961	0	0
21	0	0	0	0	0	0	0	0	7.944	0	0
22	0	0	0	0	0	0	0	0	0	7.944	7.961
20	0	0	0	0	0	0	0	0	0	0	7.295

Spectra

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

PPM	Amplitude	Peak Type
1.25526	1.0005	standard
1.26931	0.999317	standard
2.91579	0.00589443	standard
2.92982	0.0318481	standard
2.94385	0.0761076	standard
2.9579	0.0984598	standard
2.97195	0.0754076	standard
2.98595	0.0320951	standard
3.00007	0.00589249	standard
7.28702	0.233653	standard
7.30298	0.24504	standard
7.93619	0.245083	standard
7.95205	0.233699	standard
1.17343	0.756034	standard
1.34365	1.0	standard
2.46695	0.012065	standard
2.62792	0.043272	standard
2.69365	0.0133991	standard
2.79229	0.066535	standard
2.82923	0.0434641	standard
2.88884	0.0150011	standard
2.9736	0.065187	standard
3.00569	0.0381631	standard
3.05895	0.0130721	standard
3.14286	0.0465534	standard
3.16855	0.0331781	standard
3.32447	0.0188071	standard
3.50578	0.00383613	standard
7.18079	0.182423	standard
7.37963	0.327383	standard
7.85944	0.327379	standard
8.05839	0.182416	standard
1.20259	0.843664	standard
1.31826	1.0	standard
2.62129	0.009212	standard
2.73284	0.0369932	standard
2.84605	0.063069	standard
2.96466	0.0722481	standard
3.07998	0.0511014	standard
3.19925	0.021014	standard
3.31902	0.00427513	standard
7.22209	0.19778	standard
7.35474	0.293114	standard
7.88443	0.293113	standard
8.01707	0.19778	standard
1.2176	0.891625	standard
1.30486	1.00001	standard
2.70227	0.00809213	standard
2.78736	0.0347464	standard
2.87378	0.0657437	standard
2.9619	0.0779811	standard
3.0493	0.0562522	standard
3.1377	0.0244416	standard
3.22692	0.004566	standard
7.24162	0.206383	standard
7.34105	0.277347	standard
7.89812	0.277346	standard
7.99755	0.206382	standard
1.2226	0.90925	standard
1.30028	1.00003	standard
2.72978	0.00777604	standard
2.80584	0.0339767	standard
2.88302	0.0652084	standard
2.96107	0.0806549	standard
3.039	0.0589798	standard
3.1174	0.0253182	standard
3.19652	0.00468225	standard
7.24786	0.209423	standard
7.33629	0.272437	standard
7.90278	0.272437	standard
7.99121	0.209423	standard
1.2266	0.922004	standard
1.29658	1.00001	standard
2.75199	0.00754512	standard
2.82064	0.0338892	standard
2.8905	0.0656232	standard
2.96053	0.0830057	standard
3.03073	0.062412	standard
3.10115	0.025292	standard
3.17232	0.00477525	standard
7.25292	0.211894	standard
7.33243	0.268526	standard
7.90665	0.268518	standard
7.98625	0.211883	standard
1.2446	0.985518	standard
1.27968	1.00002	standard
2.85361	0.00661535	standard
2.88852	0.0305626	standard
2.92358	0.0691665	standard
2.95863	0.0934213	standard
2.99384	0.0705392	standard
3.0289	0.031806	standard
3.06402	0.00592545	standard
7.27463	0.225379	standard
7.31438	0.25381	standard
7.92479	0.25381	standard
7.96454	0.225379	standard
1.25053	0.996498	standard
1.27394	1.0	standard
2.88802	0.00590244	standard
2.91134	0.0313853	standard
2.93479	0.0735268	standard
2.95817	0.0970297	standard
2.98161	0.0729007	standard
3.00498	0.0321532	standard
3.02843	0.00590744	standard
7.28157	0.229903	standard
7.30804	0.248861	standard
7.93104	0.248835	standard
7.95761	0.229875	standard
1.25346	0.999785	standard
1.27102	1.00071	standard
2.90538	0.00590349	standard
2.9229	0.0316981	standard
2.94046	0.0760016	standard
2.95801	0.100459	standard
2.97557	0.0759944	standard
2.99312	0.0307736	standard
3.01068	0.00589249	standard
7.28504	0.23272	standard
7.30486	0.246971	standard
7.93421	0.246936	standard
7.95414	0.232683	standard
1.25526	0.999204	standard
1.26931	1.0005	standard
2.91579	0.00589041	standard
2.92982	0.0314329	standard
2.94385	0.0756475	standard
2.9579	0.0971269	standard
2.97194	0.0762485	standard
2.98595	0.0320358	standard
3.00007	0.00589343	standard
7.28702	0.2335	standard
7.30298	0.244876	standard
7.93619	0.244919	standard
7.95205	0.233546	standard
1.25644	1.00139	standard
1.26814	0.997884	standard
2.92273	0.00588146	standard
2.93446	0.0322276	standard
2.94612	0.0753843	standard
2.95785	0.100666	standard
2.96952	0.0743969	standard
2.98126	0.0320683	standard
2.99293	0.00588146	standard
7.28841	0.234272	standard
7.30169	0.243744	standard
7.93748	0.243744	standard
7.95077	0.234272	standard
1.25729	1.00025	standard
1.26731	0.997522	standard
2.92778	0.00588547	standard
2.93773	0.0320673	standard
2.94776	0.075798	standard
2.95784	0.0984836	standard
2.96783	0.0745359	standard
2.97789	0.0321513	standard
2.98787	0.00588141	standard
7.2894	0.237601	standard
7.3007	0.239626	standard
7.93837	0.239564	standard
7.94977	0.237538	standard
1.25763	1.00248	standard
1.26698	1.00024	standard
2.92977	0.00589545	standard
2.9391	0.0318463	standard
2.94846	0.0756357	standard
2.95784	0.0998636	standard
2.9672	0.0769205	standard
2.9765	0.0322603	standard
2.98589	0.00590045	standard
7.28969	0.238435	standard
7.3004	0.240333	standard
7.93877	0.2404	standard
7.94938	0.238502	standard
1.25792	0.999237	standard
1.2667	1.00002	standard
2.93145	0.0058754	standard
2.94029	0.0322864	standard
2.94905	0.0764824	standard
2.95777	0.0987888	standard
2.9666	0.0751078	standard
2.97531	0.0321267	standard
2.9841	0.00587844	standard
7.29009	0.23794	standard
7.3	0.239715	standard
7.93907	0.239644	standard
7.94908	0.237869	standard
1.25839	0.996814	standard
1.2662	1.0	standard
2.93443	0.00587945	standard
2.94217	0.032218	standard
2.95	0.0752786	standard
2.95776	0.0992932	standard
2.96561	0.0783727	standard
2.97341	0.0322519	standard
2.98123	0.00587845	standard
7.29069	0.238681	standard
7.29951	0.238681	standard
7.93966	0.238681	standard
7.94849	0.238681	standard
1.25862	0.993361	standard
1.26601	1.0	standard
2.93562	0.00587044	standard
2.94297	0.0317387	standard
2.9504	0.0763211	standard
2.95776	0.0991811	standard
2.96517	0.0771592	standard
2.97252	0.032218	standard
2.97994	0.00587044	standard
7.29088	0.238442	standard
7.29921	0.238442	standard
7.93986	0.238357	standard
7.94829	0.238357	standard
1.25878	0.998282	standard
1.26581	1.0	standard
2.93671	0.00586543	standard
2.94376	0.0311628	standard
2.95073	0.0737691	standard
2.95776	0.100328	standard
2.96481	0.0764054	standard
2.97183	0.0315654	standard
2.97885	0.00587643	standard
7.29108	0.238518	standard
7.29901	0.238518	standard
7.94006	0.238518	standard
7.94799	0.238518	standard
1.25911	0.995508	standard
1.26551	1.0	standard
2.93859	0.00586942	standard
2.94503	0.0321843	standard
2.95139	0.0769388	standard
2.95776	0.0985456	standard
2.96418	0.0765827	standard
2.97054	0.031187	standard
2.97687	0.00587545	standard
7.29148	0.23866	standard
7.29872	0.23866	standard
7.94046	0.23866	standard
7.94769	0.23866	standard
1.25961	0.993108	standard
1.26501	1.0	standard
2.94157	0.00588144	standard
2.94693	0.0318898	standard
2.95238	0.0752148	standard
2.95776	0.100161	standard
2.96318	0.0760261	standard
2.96855	0.0322116	standard
2.97399	0.00587744	standard
7.29197	0.238676	standard
7.29812	0.238676	standard
7.94095	0.238676	standard
7.9471	0.238676	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Isopropylbenzoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help