2-Methyl-5-propan-2-ylphenol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01085
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
2-methyl-5-propan-2-ylphenol	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21	22	23	24
12	1.211	-12.4	0	0	0	0	0	0	0	0	0	0	6.888
13	0	1.211	0	0	0	0	0	0	0	0	0	0	6.888
14	0	0	1.211	0	0	0	0	0	0	0	0	0	6.888
15	0	0	0	1.211	-12.4	0	0	0	0	0	0	0	6.888
16	0	0	0	0	1.211	0	0	0	0	0	0	0	6.888
17	0	0	0	0	0	1.211	0	0	0	0	0	0	6.888
18	0	0	0	0	0	0	2.211	0	0	0	0	0	0
19	0	0	0	0	0	0	0	2.211	-12.4	0	0	0	0
20	0	0	0	0	0	0	0	0	2.211	0	0	0	0
21	0	0	0	0	0	0	0	0	0	7.035	7.66	0	0
22	0	0	0	0	0	0	0	0	0	0	6.725	1.33	0
23	0	0	0	0	0	0	0	0	0	0	0	6.65	0
24	0	0	0	0	0	0	0	0	0	0	0	0	2.816

Spectra

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

PPM	Amplitude	Peak Type
1.20448	1.00029	standard
1.21826	0.99835	standard
2.21076	0.652692	standard
2.77526	0.00624467	standard
2.78898	0.0320025	standard
2.80274	0.077162	standard
2.81654	0.100938	standard
2.83031	0.0771463	standard
2.8441	0.032958	standard
2.85782	0.00625567	standard
6.65013	0.173522	standard
6.71667	0.0860808	standard
6.73181	0.0942875	standard
7.02775	0.117077	standard
7.0431	0.106675	standard
1.1241	0.756713	standard
1.29106	1.0	standard
2.21076	0.666227	standard
2.49344	0.052065	standard
2.55905	0.0215961	standard
2.65491	0.068146	standard
2.68898	0.0496031	standard
2.75355	0.0214431	standard
2.83132	0.0696012	standard
2.99894	0.0459391	standard
3.17668	0.0207422	standard
3.35413	0.00448613	standard
6.64295	0.216154	standard
6.78697	0.160291	standard
6.96352	0.170589	standard
7.16025	0.05535	standard
1.15276	0.847888	standard
1.26624	1.00001	standard
2.21076	0.655531	standard
2.48659	0.013703	standard
2.59618	0.039315	standard
2.70783	0.0660664	standard
2.82335	0.076203	standard
2.9374	0.053918	standard
3.05364	0.023276	standard
3.17093	0.00480013	standard
6.64978	0.267389	standard
6.77159	0.133989	standard
6.98392	0.139794	standard
7.11061	0.0658961	standard
1.1675	0.897051	standard
1.2531	1.0	standard
2.21076	0.650133	standard
2.56619	0.00984125	standard
2.64959	0.0352612	standard
2.73512	0.0651523	standard
2.82084	0.0829691	standard
2.90706	0.0581501	standard
2.99322	0.025014	standard
3.08057	0.00501412	standard
6.65686	0.240581	standard
6.76217	0.121513	standard
6.99565	0.138189	standard
7.08911	0.0781102	standard
1.17242	0.904566	standard
1.2486	1.00002	standard
2.21076	0.647127	standard
2.59307	0.00904725	standard
2.66768	0.0342422	standard
2.74379	0.069228	standard
2.8201	0.0824647	standard
2.89655	0.0629672	standard
2.97321	0.025556	standard
3.05072	0.00508813	standard
6.65546	0.212333	standard
6.75876	0.11736	standard
6.99913	0.136509	standard
7.08274	0.081931	standard
1.17638	0.921526	standard
1.24499	1.0	standard
2.21076	0.648529	standard
2.61474	0.008562	standard
2.68229	0.033563	standard
2.75091	0.0696012	standard
2.81951	0.0860582	standard
2.8885	0.064577	standard
2.95723	0.026413	standard
3.02676	0.005183	standard
6.6539	0.197578	standard
6.75587	0.1146	standard
7.00207	0.135181	standard
7.07763	0.085119	standard
1.19401	0.986097	standard
1.22842	1.0	standard
2.21076	0.65336	standard
2.71429	0.00707733	standard
2.74851	0.0315043	standard
2.78288	0.070389	standard
2.81735	0.0977417	standard
2.85184	0.0759318	standard
2.8862	0.0315942	standard
2.92064	0.00570102	standard
6.651	0.176771	standard
6.70309	0.0841562	standard
6.74161	0.102039	standard
7.0173	0.124664	standard
7.05547	0.0989646	standard
1.19985	0.995981	standard
1.2228	1.00015	standard
2.21076	0.652721	standard
2.748	0.0062475	standard
2.77092	0.0302505	standard
2.7939	0.0735799	standard
2.81684	0.0997413	standard
2.83978	0.0768822	standard
2.86273	0.0329244	standard
2.88566	0.00628216	standard
6.65041	0.175082	standard
6.71089	0.0850722	standard
6.73635	0.0982935	standard
7.023	0.120473	standard
7.0485	0.103203	standard
1.20278	1.00041	standard
1.21993	0.999418	standard
2.21076	0.65227	standard
2.76505	0.00626745	standard
2.78217	0.032251	standard
2.79942	0.077673	standard
2.8166	0.0985344	standard
2.83383	0.0751197	standard
2.85108	0.0318041	standard
2.86822	0.0062436	standard
6.65023	0.173141	standard
6.71448	0.0850359	standard
6.73351	0.0951254	standard
7.02597	0.118294	standard
7.04508	0.105324	standard
1.20448	0.996561	standard
1.21826	1.00045	standard
2.21076	0.650903	standard
2.77526	0.00621356	standard
2.78899	0.0310976	standard
2.80274	0.0744077	standard
2.81654	0.100279	standard
2.83028	0.076875	standard
2.8441	0.032917	standard
2.85782	0.00624356	standard
6.65013	0.173024	standard
6.71667	0.0858328	standard
6.73181	0.0940145	standard
7.02775	0.116753	standard
7.0431	0.106382	standard
1.20565	0.998896	standard
1.21712	1.00007	standard
2.21076	0.650974	standard
2.78209	0.0062285	standard
2.79353	0.0319926	standard
2.80498	0.0735	standard
2.81646	0.101477	standard
2.82795	0.077151	standard
2.83942	0.0327472	standard
2.85088	0.0062435	standard
6.64996	0.174405	standard
6.71801	0.085615	standard
6.73074	0.0939508	standard
7.02899	0.115882	standard
7.04171	0.107308	standard
1.20648	0.999868	standard
1.21631	1.00004	standard
2.21076	0.652036	standard
2.78695	0.00622453	standard
2.79679	0.0315307	standard
2.80662	0.0779621	standard
2.81643	0.101497	standard
2.82626	0.0775884	standard
2.83614	0.0327557	standard
2.84592	0.00624467	standard
6.64995	0.174083	standard
6.71914	0.0874099	standard
6.72991	0.0933167	standard
7.02983	0.115494	standard
7.04082	0.108062	standard
1.20679	1.0	standard
1.216	0.999006	standard
2.21076	0.651589	standard
2.78893	0.0062316	standard
2.79808	0.032274	standard
2.80722	0.0764074	standard
2.81643	0.101683	standard
2.8256	0.0772579	standard
2.83476	0.0326698	standard
2.84394	0.00623365	standard
6.6499	0.1729	standard
6.71949	0.0869983	standard
6.72956	0.0924841	standard
7.03023	0.115201	standard
7.04043	0.108271	standard
1.20709	0.998573	standard
1.2157	1.00034	standard
2.21076	0.651063	standard
2.79062	0.00622664	standard
2.79917	0.0325764	standard
2.80781	0.0749803	standard
2.81642	0.103353	standard
2.82506	0.0761626	standard
2.83366	0.0320337	standard
2.84226	0.00621352	standard
6.64994	0.17222	standard
6.71984	0.086866	standard
6.72922	0.0919967	standard
7.03053	0.114895	standard
7.04008	0.108307	standard
1.20758	0.999821	standard
1.21522	1.0	standard
2.21076	0.651727	standard
2.79349	0.00621963	standard
2.80114	0.0319736	standard
2.80877	0.0791893	standard
2.81642	0.101585	standard
2.82407	0.0769293	standard
2.83167	0.0327046	standard
2.83938	0.00621363	standard
6.64991	0.172892	standard
6.72034	0.0885533	standard
6.72878	0.0908248	standard
7.03102	0.113193	standard
7.03954	0.110311	standard
1.20778	0.996891	standard
1.21502	1.0	standard
2.21076	0.650349	standard
2.79468	0.00621353	standard
2.80193	0.0321574	standard
2.80916	0.0758346	standard
2.81642	0.102769	standard
2.82367	0.0772169	standard
2.83088	0.0323632	standard
2.83809	0.00622863	standard
6.64984	0.173558	standard
6.72062	0.0889816	standard
6.72854	0.0911336	standard
7.03122	0.112847	standard
7.03934	0.110114	standard
1.20797	0.997504	standard
1.21483	1.0	standard
2.21076	0.651181	standard
2.79577	0.00621263	standard
2.80262	0.0319829	standard
2.80949	0.0771498	standard
2.81642	0.101431	standard
2.82328	0.0774354	standard
2.83019	0.0326429	standard
2.837	0.00622879	standard
6.64989	0.175334	standard
6.72084	0.0872906	standard
6.7284	0.0919365	standard
7.03142	0.112914	standard
7.03914	0.110315	standard
1.20828	1.0	standard
1.21453	0.99685	standard
2.21076	0.649661	standard
2.79766	0.00619455	standard
2.8039	0.031143	standard
2.81015	0.0783608	standard
2.81639	0.100588	standard
2.82264	0.0770787	standard
2.8289	0.0318243	standard
2.83512	0.00620563	standard
6.64984	0.173872	standard
6.7212	0.08926	standard
6.72806	0.0911257	standard
7.03181	0.112609	standard
7.03874	0.110252	standard
1.20878	0.999295	standard
1.21403	1.0	standard
2.21076	0.651485	standard
2.80053	0.00622962	standard
2.8058	0.0318015	standard
2.81107	0.0777715	standard
2.81639	0.102029	standard
2.82165	0.0786409	standard
2.827	0.0327919	standard
2.83225	0.00624574	standard
6.64984	0.175377	standard
6.72169	0.0909291	standard
6.72748	0.087525	standard
7.03231	0.111761	standard
7.03815	0.111761	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Methyl-5-propan-2-ylphenol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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