4-Isopropylbenzyl alcohol

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.06537
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
	Note 1	22, 23 saturated with water, also have contamination
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
4-isopropylbenzyl alcohol	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21	22	23	24
12	1.251	-12.4	0	0	0	0	0	0	0	0	0	0	6.915
13	0	1.251	0	0	0	0	0	0	0	0	0	0	7.007
14	0	0	1.251	0	0	0	0	0	0	0	0	0	6.962
15	0	0	0	1.251	0	-12.4	0	0	0	0	0	0	7.003
16	0	0	0	0	1.251	0	0	0	0	0	0	0	6.964
17	0	0	0	0	0	1.251	0	0	0	0	0	0	6.912
18	0	0	0	0	0	0	7.297	3.325	8.221	0	0	0	0
19	0	0	0	0	0	0	0	7.297	0	8.221	0	0	0
20	0	0	0	0	0	0	0	0	7.231	1.594	0	0	0
21	0	0	0	0	0	0	0	0	0	7.231	0	0	0
22	0	0	0	0	0	0	0	0	0	0	4.669	-12.4	0
23	0	0	0	0	0	0	0	0	0	0	0	4.669	0
24	0	0	0	0	0	0	0	0	0	0	0	0	2.911

Spectra

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

PPM	Amplitude	Peak Type
1.24186	1.0004	standard
1.2593	0.992294	standard
2.85908	0.00624072	standard
2.8765	0.032231	standard
2.89385	0.0786596	standard
2.91127	0.101876	standard
2.92865	0.0788106	standard
2.94601	0.0328486	standard
2.96344	0.00625072	standard
4.66899	0.580982	standard
7.21919	0.149591	standard
7.23955	0.267288	standard
7.28825	0.267288	standard
7.30862	0.149591	standard
1.16229	0.689093	standard
1.33132	0.897491	standard
2.42535	0.0111001	standard
2.58454	0.0387864	standard
2.64971	0.0143781	standard
2.7478	0.0608864	standard
2.77914	0.0435821	standard
2.84352	0.0174801	standard
2.92614	0.0639871	standard
3.09535	0.0434361	standard
3.27473	0.018355	standard
3.45411	0.00382913	standard
4.66899	0.534908	standard
7.2639	1.0	standard
1.19136	0.853733	standard
1.30609	1.0	standard
2.57775	0.009521	standard
2.68832	0.037512	standard
2.80131	0.068085	standard
2.91808	0.0782881	standard
3.03323	0.0560761	standard
3.1506	0.0230021	standard
3.26893	0.00458912	standard
4.66899	0.581937	standard
7.11974	0.0326721	standard
7.2639	0.962143	standard
7.40807	0.0326631	standard
1.20627	0.895312	standard
1.29277	1.0	standard
2.65794	0.00842712	standard
2.74233	0.0355223	standard
2.82859	0.070961	standard
2.91555	0.0841812	standard
3.00239	0.0614092	standard
3.08963	0.024967	standard
3.17787	0.00485925	standard
4.66899	0.577544	standard
7.15118	0.0413501	standard
7.2639	0.764043	standard
7.3766	0.041348	standard
1.21123	0.910253	standard
1.28825	1.0	standard
2.68521	0.00811213	standard
2.76065	0.034974	standard
2.83759	0.0722842	standard
2.91476	0.0867332	standard
2.99205	0.063627	standard
3.06946	0.0256615	standard
3.14762	0.00496912	standard
4.66899	0.577983	standard
7.16149	0.0460012	standard
7.1913	0.045214	standard
7.2639	0.657674	standard
7.33656	0.0452141	standard
7.36631	0.0460293	standard
1.21522	0.92263	standard
1.28458	1.00001	standard
2.70723	0.00787825	standard
2.77537	0.0346757	standard
2.84476	0.072929	standard
2.91417	0.0885311	standard
2.98374	0.0659192	standard
3.05336	0.0265751	standard
3.12362	0.00507325	standard
4.66899	0.576887	standard
7.16966	0.050981	standard
7.19447	0.047039	standard
7.25791	0.565837	standard
7.2699	0.565837	standard
7.33333	0.047038	standard
7.35818	0.0509794	standard
1.23307	0.986225	standard
1.26783	1.00006	standard
2.80783	0.00697522	standard
2.84243	0.0316179	standard
2.87718	0.0742814	standard
2.91196	0.0966929	standard
2.94679	0.0788904	standard
2.98161	0.032558	standard
3.01636	0.00609103	standard
4.66899	0.581934	standard
7.20406	0.100164	standard
7.24612	0.33109	standard
7.28169	0.33109	standard
7.32375	0.100165	standard
1.23895	1.00005	standard
1.26213	0.998136	standard
2.84193	0.00626237	standard
2.86504	0.0320586	standard
2.88826	0.0774281	standard
2.91145	0.100392	standard
2.93463	0.0787308	standard
2.95786	0.0329725	standard
2.98098	0.00628104	standard
4.66899	0.5826	standard
7.21442	0.13174	standard
7.24194	0.289239	standard
7.28587	0.289239	standard
7.31339	0.13174	standard
1.24186	1.0004	standard
1.2593	0.992074	standard
2.85908	0.0062416	standard
2.87648	0.0323129	standard
2.89385	0.0786616	standard
2.91127	0.101878	standard
2.92865	0.0788107	standard
2.94604	0.0328711	standard
2.96344	0.00625272	standard
4.66899	0.580981	standard
7.21914	0.14894	standard
7.23955	0.267327	standard
7.28825	0.267254	standard
7.30862	0.149589	standard
1.24364	1.00065	standard
1.25755	0.9951	standard
2.86948	0.00624356	standard
2.88331	0.0323316	standard
2.89723	0.0791269	standard
2.91116	0.102749	standard
2.9251	0.0791391	standard
2.93902	0.0329241	standard
2.95294	0.00624256	standard
4.66899	0.582803	standard
7.22177	0.160507	standard
7.23802	0.254422	standard
7.28978	0.254439	standard
7.30605	0.160024	standard
1.2448	1.00015	standard
1.2564	0.999179	standard
2.87632	0.00624066	standard
2.88794	0.0327492	standard
2.8995	0.0792618	standard
2.91113	0.102546	standard
2.9227	0.0792764	standard
2.93433	0.0327017	standard
2.9459	0.00624457	standard
4.66899	0.582744	standard
7.22346	0.168166	standard
7.23695	0.246374	standard
7.29086	0.246374	standard
7.30434	0.168166	standard
1.24565	1.00048	standard
1.25557	0.999198	standard
2.88128	0.00624072	standard
2.89121	0.0327064	standard
2.90115	0.0794706	standard
2.91108	0.102453	standard
2.92101	0.079218	standard
2.93097	0.0327003	standard
2.94084	0.00624967	standard
4.66899	0.582596	standard
7.22463	0.174204	standard
7.23617	0.240594	standard
7.29164	0.240619	standard
7.30318	0.173442	standard
1.24597	1.0	standard
1.25524	0.997223	standard
2.88326	0.00623669	standard
2.8925	0.0326383	standard
2.9018	0.0791291	standard
2.91105	0.103306	standard
2.92038	0.0794451	standard
2.92958	0.0326631	standard
2.93886	0.00623469	standard
4.66899	0.581865	standard
7.22506	0.176214	standard
7.23583	0.239237	standard
7.29199	0.240264	standard
7.30275	0.17619	standard
1.24627	1.0	standard
1.25498	0.997887	standard
2.88495	0.00622768	standard
2.89368	0.0327389	standard
2.90234	0.0792667	standard
2.91105	0.103096	standard
2.91978	0.0794169	standard
2.92848	0.0327284	standard
2.93718	0.00623068	standard
4.66899	0.581804	standard
7.22545	0.177681	standard
7.23553	0.236522	standard
7.29227	0.236522	standard
7.30236	0.177681	standard
1.24676	1.0	standard
1.2545	0.999325	standard
2.88782	0.00623066	standard
2.89556	0.032721	standard
2.90332	0.0793948	standard
2.91105	0.103248	standard
2.91879	0.0793978	standard
2.9265	0.0327443	standard
2.9342	0.00623966	standard
4.66899	0.581764	standard
7.22614	0.18302	standard
7.23504	0.233198	standard
7.29276	0.233092	standard
7.30167	0.183017	standard
1.24696	1.0	standard
1.2543	0.99933	standard
2.88911	0.00624775	standard
2.89635	0.0327161	standard
2.90372	0.0793616	standard
2.91105	0.103176	standard
2.91836	0.0796083	standard
2.9257	0.032726	standard
2.93301	0.00623568	standard
4.66899	0.581743	standard
7.22637	0.182393	standard
7.23485	0.233875	standard
7.29296	0.233875	standard
7.30144	0.182393	standard
1.24716	0.999732	standard
1.2541	1.0	standard
2.8902	0.00623965	standard
2.89715	0.0327445	standard
2.90408	0.0796576	standard
2.91105	0.102992	standard
2.918	0.0793629	standard
2.92491	0.0327535	standard
2.93192	0.00622765	standard
4.66899	0.581638	standard
7.22662	0.183542	standard
7.23465	0.230727	standard
7.29315	0.230734	standard
7.3012	0.184707	standard
1.24746	0.999622	standard
1.2538	1.00003	standard
2.89208	0.0062558	standard
2.89834	0.0327338	standard
2.90471	0.0795021	standard
2.91104	0.104412	standard
2.91736	0.0797335	standard
2.9237	0.032812	standard
2.93004	0.00623865	standard
4.66899	0.582015	standard
7.22699	0.187205	standard
7.23437	0.23075	standard
7.29343	0.23075	standard
7.30081	0.187205	standard
1.24796	0.999514	standard
1.25331	1.0	standard
2.89496	0.00623972	standard
2.90032	0.0327275	standard
2.90566	0.0796947	standard
2.91102	0.105047	standard
2.91637	0.0796997	standard
2.92172	0.032817	standard
2.92707	0.00624372	standard
4.66899	0.581819	standard
7.22769	0.190631	standard
7.23377	0.226979	standard
7.29398	0.22455	standard
7.30012	0.188959	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Isopropylbenzyl alcohol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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