Cis-1,2-Cyclohexanediol

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01654
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
	Note 1	Processed by Tevin Li

Sample description:

Compound	Type	Concentration
cis-1,2-Cyclohexanediol	Solute	100mM
CDCl3	Solvent	100%
TMS	Reference	0.01mM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	13	14	15	16	17	18
9	1.257	-12.066	0	0	23.625	1.35	0	0	1.141	0
10	0	1.974	0	0	8.214	7.203	0	0	1.731	0
11	0	0	1.26	-12.096	0	0	13.844	7.798	0	1.49
12	0	0	0	1.975	0	0	4.23	4.066	0	1.336
13	0	0	0	0	1.276	-9.157	0	0	5.945	0
14	0	0	0	0	0	1.706	0	0	4.985	0
15	0	0	0	0	0	0	1.271	-10.207	0	5.28
16	0	0	0	0	0	0	0	1.706	0	6.563
17	0	0	0	0	0	0	0	0	3.355	0
18	0	0	0	0	0	0	0	0	0	3.355

Spectra

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

PPM	Amplitude	Peak Type
1.19685	0.0216132	standard
1.20973	0.0335893	standard
1.22368	0.0500503	standard
1.25971	0.806461	standard
1.26865	1.00002	standard
1.30551	0.0646531	standard
1.31813	0.0384409	standard
1.32936	0.0288946	standard
1.35195	0.00385413	standard
1.66329	0.0341988	standard
1.67768	0.0502525	standard
1.70283	0.563713	standard
1.70457	0.557366	standard
1.70968	0.524283	standard
1.74094	0.0444838	standard
1.75869	0.0125412	standard
1.78113	0.00421812	standard
1.89544	0.006555	standard
1.91563	0.0149574	standard
1.93067	0.0318171	standard
1.94775	0.135789	standard
1.96527	0.362973	standard
1.97928	0.44081	standard
2.02302	0.0224601	standard
3.3521	0.58804	standard
3.36003	0.553556	standard
0.667764	0.0256121	standard
1.36822	1.0	standard
1.52672	0.827193	standard
1.69662	0.993302	standard
2.82001	0.0208651	standard
3.32814	0.590196	standard
0.577207	0.00547412	standard
0.796905	0.0229131	standard
0.821007	0.0231691	standard
0.846994	0.0226311	standard
1.25371	1.0	standard
1.33985	0.873865	standard
1.4801	0.451882	standard
1.49848	0.460198	standard
1.70258	0.723657	standard
1.71616	0.721798	standard
1.74542	0.72247	standard
1.95476	0.553816	standard
2.03168	0.450862	standard
2.36107	0.0272501	standard
3.33171	0.654287	standard
0.873774	0.0167951	standard
0.925649	0.0250721	standard
1.26037	1.0	standard
1.41179	0.289743	standard
1.42736	0.292292	standard
1.5223	0.223998	standard
1.53252	0.224898	standard
1.7196	0.614362	standard
1.81981	0.314476	standard
1.95649	0.49798	standard
2.0287	0.386328	standard
3.32779	0.582947	standard
3.35986	0.599946	standard
0.957785	0.0247492	standard
0.995377	0.0233261	standard
1.26152	1.0	standard
1.41798	0.209941	standard
1.43924	0.209372	standard
1.52409	0.163588	standard
1.71512	0.59272	standard
1.81555	0.256906	standard
1.94866	0.497414	standard
3.32821	0.584078	standard
3.3609	0.60961	standard
0.986351	0.0230821	standard
0.99746	0.0223421	standard
1.01432	0.0221731	standard
1.26028	1.0	standard
1.43557	0.155563	standard
1.48883	0.134665	standard
1.55365	0.119681	standard
1.7114	0.577149	standard
1.93862	0.476812	standard
1.99091	0.411451	standard
2.33132	0.00750812	standard
3.32957	0.566529	standard
3.35871	0.589133	standard
1.10483	0.016628	standard
1.13057	0.0248251	standard
1.14039	0.0218821	standard
1.17791	0.057762	standard
1.26665	1.0	standard
1.34843	0.084182	standard
1.3587	0.0828317	standard
1.38585	0.0472212	standard
1.413	0.037038	standard
1.46859	0.00625112	standard
1.55018	0.010733	standard
1.59474	0.0334211	standard
1.6026	0.0309901	standard
1.63409	0.056686	standard
1.70213	0.540047	standard
1.71757	0.501018	standard
1.82801	0.041465	standard
1.86951	0.0434152	standard
1.91068	0.1519	standard
1.9145	0.150977	standard
1.94682	0.393883	standard
1.97937	0.417415	standard
1.99789	0.358623	standard
2.10339	0.0195042	standard
2.15407	0.00709313	standard
3.3437	0.552331	standard
3.35067	0.565488	standard
3.35625	0.563134	standard
3.36668	0.537089	standard
1.15586	0.0182424	standard
1.17467	0.0296852	standard
1.20441	0.057829	standard
1.25408	0.780628	standard
1.26808	1.0	standard
1.32883	0.0714978	standard
1.34453	0.0407433	standard
1.34838	0.041326	standard
1.36662	0.0328787	standard
1.40363	0.00451212	standard
1.63317	0.0316722	standard
1.63959	0.0317576	standard
1.70236	0.560825	standard
1.71301	0.51291	standard
1.761	0.0420144	standard
1.76431	0.041854	standard
1.78954	0.0158481	standard
1.82428	0.00659513	standard
1.84818	0.00962325	standard
1.8759	0.020106	standard
1.90365	0.0348772	standard
1.93046	0.146255	standard
1.95501	0.379553	standard
1.97645	0.425572	standard
2.05573	0.021172	standard
2.06018	0.021031	standard
3.34732	0.565496	standard
3.35144	0.574955	standard
3.35537	0.568088	standard
3.36306	0.545211	standard
1.18165	0.0197489	standard
1.19646	0.0316582	standard
1.25785	0.803764	standard
1.26856	1.00001	standard
1.31469	0.0664011	standard
1.32837	0.0393375	standard
1.34326	0.0304191	standard
1.37139	0.00406312	standard
1.65192	0.0325355	standard
1.6544	0.0318172	standard
1.67007	0.0526264	standard
1.70229	0.567187	standard
1.70478	0.5607	standard
1.74931	0.0438578	standard
1.7702	0.0140293	standard
1.7969	0.00493612	standard
1.87784	0.00753038	standard
1.89988	0.0167161	standard
1.92045	0.0334	standard
1.94111	0.140978	standard
1.9601	0.367733	standard
1.97349	0.42603	standard
1.9777	0.430909	standard
1.98091	0.427527	standard
2.03366	0.0218803	standard
3.34918	0.576317	standard
3.3519	0.582738	standard
3.36115	0.550171	standard
1.19685	0.0216142	standard
1.20973	0.0335918	standard
1.22367	0.0500421	standard
1.25971	0.806428	standard
1.26865	1.00002	standard
1.30546	0.0644456	standard
1.31819	0.0384201	standard
1.32936	0.0288876	standard
1.35195	0.00385212	standard
1.66337	0.0344081	standard
1.67767	0.0502314	standard
1.70286	0.564976	standard
1.70449	0.558892	standard
1.74091	0.044557	standard
1.75869	0.0125352	standard
1.78103	0.00421513	standard
1.89546	0.00655404	standard
1.91575	0.0149471	standard
1.93068	0.0318595	standard
1.94775	0.135795	standard
1.96524	0.363045	standard
1.97927	0.44119	standard
2.02301	0.022464	standard
3.3521	0.588056	standard
3.36003	0.55358	standard
1.20725	0.0239128	standard
1.21922	0.0352214	standard
1.2298	0.052983	standard
1.23196	0.0488502	standard
1.26107	0.788417	standard
1.26846	1.00001	standard
1.29149	0.0944185	standard
1.30008	0.0652761	standard
1.31095	0.038879	standard
1.32022	0.0278284	standard
1.33906	0.00370113	standard
1.67031	0.035343	standard
1.70323	0.558579	standard
1.70715	0.534797	standard
1.70921	0.524386	standard
1.72114	0.188243	standard
1.73499	0.0435959	standard
1.75112	0.011292	standard
1.77072	0.00373613	standard
1.90717	0.00582712	standard
1.92489	0.013834	standard
1.93821	0.0298872	standard
1.95233	0.133553	standard
1.97676	0.448696	standard
1.97846	0.446603	standard
2.01567	0.0233191	standard
2.03339	0.00803504	standard
3.35204	0.596051	standard
3.35922	0.558705	standard
1.21474	0.0262071	standard
1.22471	0.0387267	standard
1.23426	0.0564391	standard
1.26801	1.00001	standard
1.29587	0.0692983	standard
1.30266	0.040416	standard
1.30575	0.0416867	standard
1.31365	0.0274061	standard
1.32968	0.003669	standard
1.66414	0.010015	standard
1.67568	0.0356628	standard
1.70349	0.564203	standard
1.70727	0.534655	standard
1.71904	0.192222	standard
1.72074	0.189703	standard
1.73079	0.0432811	standard
1.74574	0.0103807	standard
1.76328	0.00340913	standard
1.9155	0.00527013	standard
1.93142	0.0130482	standard
1.9438	0.0284309	standard
1.95567	0.134234	standard
1.97611	0.455694	standard
2.00984	0.0233862	standard
3.35231	0.61314	standard
3.35674	0.559326	standard
3.35862	0.571214	standard
1.21773	0.0275361	standard
1.22699	0.0408436	standard
1.2359	0.0591803	standard
1.26772	1.00002	standard
1.29418	0.0715692	standard
1.30066	0.0407171	standard
1.30366	0.0432694	standard
1.31107	0.0278237	standard
1.32596	0.00366612	standard
1.67767	0.0358017	standard
1.70352	0.567607	standard
1.70712	0.534024	standard
1.71809	0.19428	standard
1.71985	0.192095	standard
1.72916	0.0433543	standard
1.74363	0.00995716	standard
1.7604	0.00326912	standard
1.91876	0.00502302	standard
1.92862	0.00922512	standard
1.934	0.0127792	standard
1.97602	0.458476	standard
2.00738	0.0232426	standard
3.35243	0.621692	standard
3.35839	0.577536	standard
1.22037	0.0284821	standard
1.22908	0.0429454	standard
1.23749	0.0605345	standard
1.26746	1.00004	standard
1.29138	0.0699968	standard
1.29272	0.0741349	standard
1.30177	0.0448369	standard
1.30878	0.0282475	standard
1.32269	0.00366512	standard
1.66922	0.00969112	standard
1.67938	0.0353584	standard
1.70355	0.571191	standard
1.70701	0.535043	standard
1.70847	0.527271	standard
1.71748	0.195932	standard
1.7191	0.194245	standard
1.72764	0.0434617	standard
1.74181	0.00954404	standard
1.92162	0.00480903	standard
1.93072	0.00870023	standard
1.93621	0.012463	standard
1.97494	0.461747	standard
2.00529	0.0229536	standard
3.35255	0.630308	standard
3.35822	0.58445	standard
1.22464	0.0311481	standard
1.2325	0.048802	standard
1.24005	0.0653272	standard
1.26711	1.00001	standard
1.28865	0.075058	standard
1.2901	0.0776983	standard
1.29882	0.0479236	standard
1.30491	0.0292741	standard
1.31724	0.00369025	standard
1.68155	0.0348979	standard
1.68255	0.0351859	standard
1.70293	0.58949	standard
1.70826	0.529431	standard
1.71768	0.20025	standard
1.72523	0.0430753	standard
1.73873	0.008841	standard
1.92626	0.00437633	standard
1.93419	0.00765345	standard
1.93978	0.011874	standard
1.97375	0.473539	standard
1.97503	0.477082	standard
2.00183	0.0228162	standard
3.35278	0.650951	standard
3.35788	0.602934	standard
1.22645	0.0321403	standard
1.23391	0.0511433	standard
1.23998	0.0652918	standard
1.24104	0.0677944	standard
1.26698	1.00002	standard
1.28764	0.0778674	standard
1.28908	0.0799917	standard
1.29746	0.0503358	standard
1.30326	0.0303732	standard
1.31486	0.00373513	standard
1.68277	0.0347626	standard
1.68371	0.0352735	standard
1.70302	0.606112	standard
1.70696	0.536305	standard
1.70801	0.535828	standard
1.71705	0.203621	standard
1.72424	0.0430501	standard
1.73737	0.0086206	standard
1.92814	0.00421723	standard
1.93562	0.00727301	standard
1.94115	0.0115502	standard
1.97357	0.482841	standard
1.97487	0.481812	standard
1.97869	0.43542	standard
1.99875	0.0211105	standard
2.00032	0.0224677	standard
3.35283	0.663583	standard
3.35771	0.614722	standard
1.22806	0.0332029	standard
1.23521	0.0539859	standard
1.24096	0.068427	standard
1.24203	0.0703615	standard
1.26685	1.00012	standard
1.28671	0.0802095	standard
1.28813	0.0821314	standard
1.29629	0.0526803	standard
1.3018	0.0314075	standard
1.31284	0.00377904	standard
1.68492	0.035402	standard
1.70316	0.622999	standard
1.70695	0.533469	standard
1.70811	0.536457	standard
1.70901	0.532726	standard
1.71651	0.206981	standard
1.72353	0.042512	standard
1.73622	0.00837611	standard
1.92991	0.00407475	standard
1.93697	0.00694445	standard
1.94239	0.0113157	standard
1.97351	0.491043	standard
1.97877	0.441662	standard
1.9991	0.022286	standard
3.35292	0.67354	standard
3.35759	0.626729	standard
1.23084	0.0359919	standard
1.23743	0.0605928	standard
1.24272	0.07562	standard
1.24365	0.0776906	standard
1.2668	1.0	standard
1.28308	0.0931848	standard
1.28501	0.0860376	standard
1.28652	0.087187	standard
1.29413	0.0569499	standard
1.29938	0.0323827	standard
1.30937	0.00387604	standard
1.68672	0.035969	standard
1.70335	0.666314	standard
1.70685	0.549991	standard
1.708	0.55479	standard
1.70901	0.547053	standard
1.73431	0.00813372	standard
1.93282	0.00383908	standard
1.9392	0.0063841	standard
1.94443	0.010719	standard
1.95102	0.0184423	standard
1.97348	0.511904	standard
1.9783	0.464033	standard
1.99672	0.022126	standard
2.00582	0.0101002	standard
3.35304	0.706153	standard
3.35733	0.656128	standard
1.23504	0.0443582	standard
1.2408	0.0787256	standard
1.24544	0.097955	standard
1.2462	0.0979996	standard
1.2593	0.513898	standard
1.26018	0.516435	standard
1.26532	0.995788	standard
1.26645	1.00005	standard
1.27734	0.206579	standard
1.2779	0.206287	standard
1.28408	0.103002	standard
1.28491	0.102022	standard
1.29099	0.0712007	standard
1.2955	0.0399754	standard
1.30387	0.00446712	standard
1.68951	0.0388948	standard
1.70375	0.818281	standard
1.70774	0.632664	standard
1.72004	0.0443189	standard
1.73121	0.00809548	standard
1.93722	0.00367308	standard
1.94253	0.00583537	standard
1.94762	0.010207	standard
1.9531	0.0170491	standard
1.97355	0.601808	standard
1.97787	0.557138	standard
1.9934	0.0236911	standard
2.00304	0.00934444	standard
3.35301	0.831205	standard
3.35698	0.776448	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Cis-1,2-Cyclohexanediol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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