4-Isopropylbenzyl alcohol

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	None
	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	Peak for 22,23 is missing. Contamination exists. All other peaks are fitted.
	Note 2	Oscar Li

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21	22	23	24
12	1.278	-12.691	0	0	0	0	0	0	0	0	0	0	6.93
13	0	1.278	0	0	0	0	0	0	0	0	0	0	6.93
14	0	0	1.278	0	0	0	0	0	0	0	0	0	6.93
15	0	0	0	1.278	0	-12.691	0	0	0	0	0	0	6.93
16	0	0	0	0	1.278	0	0	0	0	0	0	0	6.93
17	0	0	0	0	0	1.278	0	0	0	0	0	0	6.93
18	0	0	0	0	0	0	7.324	1.48	7.788	0	0	0	0
19	0	0	0	0	0	0	0	7.324	0	7.788	0	0	0
20	0	0	0	0	0	0	0	0	7.259	1.479	0	0	0
21	0	0	0	0	0	0	0	0	0	7.259	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	2.938

Spectra

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

PPM	Amplitude	Peak Type
1.26943	0.997964	standard
1.28673	1.0	standard
2.88685	0.00622572	standard
2.90408	0.0305803	standard
2.92142	0.0755072	standard
2.93875	0.099376	standard
2.95604	0.0735646	standard
2.97337	0.0328714	standard
2.99062	0.00625472	standard
4.66899	0.454526	standard
7.24767	0.150207	standard
7.2669	0.257814	standard
7.31615	0.258115	standard
7.33538	0.150717	standard
1.19019	0.767824	standard
1.35851	1.0	standard
2.45471	0.0123451	standard
2.61325	0.041913	standard
2.67778	0.0158521	standard
2.77607	0.0634591	standard
2.80761	0.0471281	standard
2.8703	0.0192471	standard
2.95307	0.068065	standard
3.12213	0.0466351	standard
3.30052	0.019689	standard
3.4792	0.00435013	standard
4.66899	0.463201	standard
7.29153	0.882944	standard
1.21913	0.854522	standard
1.33336	1.0	standard
2.60666	0.00951612	standard
2.71676	0.0367902	standard
2.82926	0.0663491	standard
2.94551	0.07725	standard
3.06017	0.053195	standard
3.17708	0.0218861	standard
3.29491	0.00460712	standard
4.66899	0.453711	standard
7.15862	0.0412421	standard
7.29153	0.778985	standard
7.42459	0.041236	standard
1.23396	0.896872	standard
1.32011	1.00001	standard
2.6865	0.00843713	standard
2.77051	0.0352825	standard
2.85654	0.0688571	standard
2.94281	0.0832816	standard
3.02959	0.0591906	standard
3.11638	0.0247675	standard
3.20406	0.00488513	standard
4.66899	0.451074	standard
7.18487	0.051043	standard
7.29156	0.631741	standard
7.39825	0.0510541	standard
1.23894	0.915956	standard
1.31558	1.0	standard
2.71368	0.00813025	standard
2.78881	0.034768	standard
2.86542	0.0686583	standard
2.94215	0.084643	standard
3.01926	0.0624554	standard
3.09622	0.0256391	standard
3.17405	0.005004	standard
4.66899	0.450368	standard
7.19423	0.0566264	standard
7.28796	0.549316	standard
7.2951	0.549315	standard
7.38883	0.0566242	standard
1.24288	0.926696	standard
1.31195	1.0	standard
2.7355	0.00789913	standard
2.80339	0.034864	standard
2.87264	0.0681721	standard
2.94169	0.0873704	standard
3.01105	0.0644307	standard
3.08015	0.0264252	standard
3.15005	0.005106	standard
4.66899	0.451989	standard
7.20159	0.0617941	standard
7.28354	0.487007	standard
7.29951	0.487006	standard
7.38146	0.0618051	standard
1.26065	0.987961	standard
1.29525	1.00002	standard
2.8357	0.00697823	standard
2.87022	0.0315602	standard
2.90477	0.0719991	standard
2.93944	0.098515	standard
2.97413	0.0764487	standard
3.00869	0.0323448	standard
3.04334	0.00630302	standard
4.66899	0.455531	standard
7.23392	0.108687	standard
7.27308	0.31606	standard
7.31005	0.315867	standard
7.34912	0.108883	standard
1.2665	0.997021	standard
1.28958	1.00009	standard
2.8697	0.00624538	standard
2.89272	0.0309858	standard
2.91579	0.0749378	standard
2.93891	0.100792	standard
2.96201	0.0752097	standard
2.98513	0.0327235	standard
3.00817	0.0062735	standard
4.66899	0.455218	standard
7.24334	0.135114	standard
7.26916	0.277752	standard
7.3139	0.277746	standard
7.33974	0.13493	standard
1.26943	0.998859	standard
1.28674	1.0	standard
2.88685	0.00626472	standard
2.90407	0.032171	standard
2.92142	0.0763955	standard
2.93875	0.0990054	standard
2.95602	0.0764434	standard
2.97337	0.0329724	standard
2.99062	0.00627572	standard
4.66899	0.455724	standard
7.24767	0.150599	standard
7.2669	0.258523	standard
7.31615	0.258804	standard
7.33545	0.150876	standard
1.27117	1.0	standard
1.28501	0.998557	standard
2.89706	0.00623178	standard
2.91089	0.0308082	standard
2.9248	0.0770092	standard
2.93864	0.10118	standard
2.95247	0.076446	standard
2.96632	0.0318575	standard
2.98021	0.00624278	standard
4.66899	0.454836	standard
7.25004	0.160466	standard
7.26542	0.247893	standard
7.31763	0.247893	standard
7.33302	0.160466	standard
1.27234	1.00007	standard
1.28387	0.999018	standard
2.904	0.00622857	standard
2.91552	0.0316079	standard
2.92704	0.0753841	standard
2.9386	0.100385	standard
2.95015	0.0773144	standard
2.96164	0.03207	standard
2.97317	0.00624274	standard
4.66899	0.454128	standard
7.25163	0.167164	standard
7.26444	0.240551	standard
7.31864	0.239806	standard
7.33142	0.168059	standard
1.27317	1.00019	standard
1.28305	1.0001	standard
2.90885	0.00625181	standard
2.91879	0.0327022	standard
2.92862	0.0768739	standard
2.93855	0.102123	standard
2.94846	0.0777018	standard
2.95835	0.0327339	standard
2.96822	0.00626172	standard
4.66899	0.455345	standard
7.2527	0.172677	standard
7.26366	0.235849	standard
7.3194	0.235849	standard
7.33035	0.172677	standard
1.2735	1.00034	standard
1.28273	1.00124	standard
2.91084	0.00624469	standard
2.92008	0.0319909	standard
2.92931	0.0756791	standard
2.93853	0.10415	standard
2.94776	0.0760948	standard
2.95704	0.032789	standard
2.96624	0.00626283	standard
4.66899	0.455413	standard
7.25316	0.175098	standard
7.26336	0.233783	standard
7.31972	0.23421	standard
7.32996	0.174332	standard
1.2738	0.994517	standard
1.28245	1.00033	standard
2.91252	0.0062166	standard
2.92125	0.0316111	standard
2.92991	0.0755855	standard
2.93852	0.100734	standard
2.94717	0.0765953	standard
2.95585	0.0327703	standard
2.96445	0.00625781	standard
4.66899	0.453325	standard
7.25348	0.175388	standard
7.26312	0.230222	standard
7.31998	0.230658	standard
7.32957	0.176599	standard
1.27426	0.998064	standard
1.28197	1.00003	standard
2.91539	0.00622169	standard
2.92314	0.0316154	standard
2.9308	0.0751528	standard
2.93852	0.101406	standard
2.94623	0.0768895	standard
2.95387	0.0327183	standard
2.96158	0.00625069	standard
4.66899	0.453708	standard
7.25414	0.179289	standard
7.26265	0.22758	standard
7.3204	0.22752	standard
7.32899	0.17867	standard
1.27446	0.998276	standard
1.28177	1.00003	standard
2.91668	0.00622468	standard
2.92393	0.0311578	standard
2.93119	0.074825	standard
2.93852	0.100865	standard
2.94577	0.0762531	standard
2.95308	0.032582	standard
2.96039	0.00623775	standard
4.66899	0.453439	standard
7.25436	0.180248	standard
7.26245	0.226594	standard
7.3206	0.226594	standard
7.32869	0.180248	standard
1.27464	0.999969	standard
1.28158	1.0	standard
2.91777	0.00623878	standard
2.92462	0.0313629	standard
2.93159	0.0768817	standard
2.93852	0.101466	standard
2.94543	0.077919	standard
2.95238	0.0326184	standard
2.9593	0.00624878	standard
4.66899	0.454641	standard
7.25455	0.180607	standard
7.26226	0.226688	standard
7.3208	0.22665	standard
7.3285	0.182059	standard
1.27495	0.997755	standard
1.28128	1.0	standard
2.91966	0.00624774	standard
2.92591	0.0315368	standard
2.93219	0.0771378	standard
2.93849	0.10148	standard
2.94478	0.0761551	standard
2.95109	0.0327569	standard
2.95742	0.00624674	standard
4.66899	0.454365	standard
7.25494	0.182388	standard
7.26196	0.224051	standard
7.32109	0.224003	standard
7.32811	0.183541	standard
1.27543	0.997359	standard
1.28078	1.0	standard
2.92253	0.00624988	standard
2.92779	0.0326269	standard
2.93314	0.0765209	standard
2.93849	0.101217	standard
2.94384	0.0764123	standard
2.94911	0.0326685	standard
2.95444	0.00623781	standard
4.66899	0.453292	standard
7.25552	0.185192	standard
7.26148	0.219638	standard
7.32157	0.219638	standard
7.32753	0.185192	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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