3,4,5-Trihydroxycyclohexene-1-carboxylic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01497
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
	Note 1	Processed by Kirsten Gasser
	Note 2	Large impurity at ~2.5 (DMSO)

Sample description:

Compound	Type	Concentration
3,4,5-trihydroxycyclohexene-1-carboxylic acid	solute	100mM
DMSO	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18
13	6.577	1.624	1.894	2.635	0	0.891
14	0	2.026	-17.949	0	3.767	1.731
15	0	0	2.398	0	4.168	1.716
16	0	0	0	4.208	1.152	4.861
17	0	0	0	0	3.841	6.057
18	0	0	0	0	0	3.555

Spectra

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

PPM	Amplitude	Peak Type
2.00049	0.24358	standard
2.0036	0.411356	standard
2.00733	0.407777	standard
2.01105	0.412782	standard
2.01416	0.246225	standard
2.03639	0.296863	standard
2.03951	0.499222	standard
2.04323	0.493444	standard
2.04695	0.498023	standard
2.05006	0.294671	standard
2.37298	0.283637	standard
2.37634	0.478962	standard
2.38047	0.446983	standard
2.38459	0.480065	standard
2.38796	0.285921	standard
2.40888	0.237286	standard
2.41224	0.397019	standard
2.41637	0.369481	standard
2.4205	0.395651	standard
2.42386	0.234487	standard
3.54445	0.361291	standard
3.55469	0.665432	standard
3.56487	0.391692	standard
3.82658	0.282611	standard
3.82832	0.298951	standard
3.83629	0.598531	standard
3.84171	0.462392	standard
3.84629	0.566659	standard
3.85434	0.276724	standard
3.85608	0.261289	standard
4.19992	0.532956	standard
4.20191	0.595506	standard
4.20495	0.633737	standard
4.20731	0.684717	standard
4.20913	0.684717	standard
4.21149	0.633736	standard
4.21453	0.595505	standard
4.21653	0.532952	standard
6.57585	1.0	standard
6.57743	0.974217	standard
6.57902	0.999999	standard
1.60681	0.049022	standard
1.64796	0.082956	standard
1.69504	0.0906964	standard
1.74122	0.091993	standard
1.78341	0.0592971	standard
2.05501	0.3653	standard
2.09736	0.633335	standard
2.1447	0.751908	standard
2.18822	0.995689	standard
2.22985	1.0	standard
2.27583	0.743081	standard
2.32397	0.700852	standard
2.36769	0.411417	standard
2.63394	0.0519081	standard
2.67824	0.083577	standard
2.72575	0.093324	standard
2.77192	0.0982972	standard
2.81654	0.0618681	standard
3.40843	0.169111	standard
3.54501	0.482302	standard
3.60967	0.492416	standard
3.62372	0.487969	standard
3.67288	0.785405	standard
3.70876	0.676784	standard
3.77051	0.579757	standard
3.80416	0.695149	standard
3.86458	0.380171	standard
3.90156	0.421261	standard
3.95123	0.257938	standard
4.01771	0.175505	standard
4.05359	0.185811	standard
4.1083	0.514527	standard
4.14562	0.546387	standard
4.17126	0.618716	standard
4.21229	0.661398	standard
4.25626	0.44279	standard
4.28287	0.436988	standard
4.31857	0.34085	standard
6.55829	0.820148	standard
6.59878	0.808188	standard
1.76514	0.0990892	standard
1.7919	0.166487	standard
1.82321	0.170413	standard
1.85431	0.173399	standard
1.88139	0.108005	standard
2.06417	0.416377	standard
2.0912	0.710811	standard
2.12242	0.750015	standard
2.1532	0.763192	standard
2.18067	0.47774	standard
2.23786	0.436659	standard
2.26675	0.712864	standard
2.29992	0.722582	standard
2.3327	0.749862	standard
2.36143	0.442952	standard
2.53715	0.0983463	standard
2.56602	0.163216	standard
2.59916	0.170444	standard
2.63159	0.180568	standard
2.66062	0.109139	standard
3.46062	0.246177	standard
3.54788	0.613523	standard
3.59552	0.480902	standard
3.62891	0.5568	standard
3.72702	0.385423	standard
3.74629	0.439094	standard
3.79243	0.643406	standard
3.81077	0.746879	standard
3.85295	0.474011	standard
3.87828	0.494516	standard
3.90816	0.37017	standard
3.95626	0.202598	standard
3.97436	0.184607	standard
4.14085	0.597782	standard
4.16083	0.64434	standard
4.183	0.705062	standard
4.20669	0.743699	standard
4.23787	0.566092	standard
4.26039	0.539181	standard
4.28	0.450623	standard
6.5645	1.0	standard
6.57686	0.967728	standard
6.59131	0.997666	standard
1.83913	0.1279	standard
1.85898	0.216073	standard
1.88242	0.220801	standard
1.90567	0.225479	standard
1.9256	0.136918	standard
2.06345	0.398471	standard
2.08333	0.673627	standard
2.10673	0.687476	standard
2.12994	0.699004	standard
2.1499	0.41877	standard
2.26949	0.386691	standard
2.29092	0.658016	standard
2.31623	0.65479	standard
2.34122	0.690094	standard
2.36267	0.407314	standard
2.49382	0.126075	standard
2.51534	0.211006	standard
2.54071	0.215326	standard
2.56547	0.228179	standard
2.58697	0.13456	standard
3.48568	0.275771	standard
3.55021	0.638125	standard
3.58679	0.43793	standard
3.61233	0.507895	standard
3.75422	0.348029	standard
3.7671	0.391235	standard
3.80401	0.626003	standard
3.81603	0.702794	standard
3.84845	0.472072	standard
3.869	0.493807	standard
3.87427	0.496958	standard
3.9266	0.216185	standard
3.93929	0.201141	standard
4.15739	0.584007	standard
4.17114	0.634466	standard
4.1891	0.688389	standard
4.20505	0.722063	standard
4.22977	0.581606	standard
4.24795	0.551403	standard
4.26135	0.474419	standard
6.56767	0.999827	standard
6.57747	0.971159	standard
6.58768	1.0	standard
1.86274	0.139835	standard
1.88028	0.236115	standard
1.9011	0.239211	standard
1.92177	0.244347	standard
1.93941	0.148148	standard
2.06211	0.387863	standard
2.07975	0.655651	standard
2.10055	0.667294	standard
2.12116	0.676674	standard
2.1388	0.403428	standard
2.281	0.373789	standard
2.30002	0.638154	standard
2.32262	0.633714	standard
2.34492	0.664753	standard
2.36394	0.389527	standard
2.48037	0.13718	standard
2.49946	0.230039	standard
2.52212	0.231554	standard
2.54429	0.244785	standard
2.56336	0.143768	standard
3.49387	0.286069	standard
3.55108	0.639109	standard
3.58353	0.424516	standard
3.6065	0.491696	standard
3.76343	0.339026	standard
3.7745	0.377602	standard
3.80809	0.617698	standard
3.81817	0.687303	standard
3.84723	0.471308	standard
3.87066	0.502178	standard
3.9168	0.221546	standard
3.92778	0.206232	standard
4.16301	0.580122	standard
4.17485	0.630812	standard
4.19114	0.681785	standard
4.20491	0.715368	standard
4.22713	0.587383	standard
4.24365	0.554592	standard
4.25527	0.482009	standard
6.56874	1.0	standard
6.57738	0.971441	standard
6.58652	0.999253	standard
1.88126	0.15092	standard
1.89695	0.256253	standard
1.9156	0.258302	standard
1.93424	0.261539	standard
1.95007	0.15812	standard
2.06068	0.379773	standard
2.07644	0.641248	standard
2.09514	0.650922	standard
2.11369	0.663036	standard
2.12944	0.393091	standard
2.29059	0.363705	standard
2.30771	0.621932	standard
2.32816	0.614832	standard
2.3483	0.647342	standard
2.36541	0.378933	standard
2.4701	0.147077	standard
2.48721	0.24667	standard
2.50765	0.245803	standard
2.52775	0.260304	standard
2.54489	0.152955	standard
3.5003	0.293766	standard
3.55184	0.646113	standard
3.58087	0.417235	standard
3.60182	0.480189	standard
3.7708	0.331929	standard
3.78058	0.367164	standard
3.81138	0.610667	standard
3.82001	0.67532	standard
3.84621	0.470539	standard
3.86764	0.507219	standard
3.909	0.230668	standard
3.91873	0.215723	standard
4.16747	0.576032	standard
4.17788	0.626601	standard
4.19283	0.67739	standard
4.20491	0.711044	standard
4.21201	0.683003	standard
4.2251	0.592553	standard
4.24016	0.558098	standard
4.25044	0.488024	standard
6.5696	0.999437	standard
6.57752	0.972384	standard
6.58557	1.0	standard
1.9588	0.207115	standard
1.96656	0.348854	standard
1.97586	0.345517	standard
1.98519	0.350538	standard
1.99299	0.210284	standard
2.04856	0.334973	standard
2.05629	0.562556	standard
2.06559	0.552712	standard
2.0749	0.560938	standard
2.08262	0.332686	standard
2.33909	0.3171	standard
2.34768	0.540316	standard
2.35792	0.515027	standard
2.36822	0.540141	standard
2.37681	0.318403	standard
2.42885	0.201201	standard
2.43739	0.338648	standard
2.44766	0.320585	standard
2.45794	0.337633	standard
2.46646	0.198447	standard
3.52843	0.331337	standard
3.55398	0.663001	standard
3.57937	0.426446	standard
3.80506	0.297025	standard
3.80966	0.316213	standard
3.82948	0.620641	standard
3.84306	0.469053	standard
3.85419	0.544804	standard
3.87447	0.26089	standard
3.87907	0.244304	standard
4.18786	0.558911	standard
4.19249	0.617302	standard
4.20036	0.653865	standard
4.20597	0.698301	standard
4.21064	0.676455	standard
4.21643	0.617972	standard
4.22433	0.5797	standard
4.22895	0.522927	standard
6.57354	1.00001	standard
6.57735	0.974381	standard
6.58146	0.998716	standard
1.98246	0.229176	standard
1.98756	0.383825	standard
1.99385	0.37946	standard
2.00001	0.386778	standard
2.00512	0.23239	standard
2.04225	0.315272	standard
2.04742	0.530167	standard
2.05365	0.521332	standard
2.05981	0.528112	standard
2.06505	0.311836	standard
2.35745	0.298683	standard
2.36317	0.509385	standard
2.37	0.479303	standard
2.37688	0.511628	standard
2.38255	0.301591	standard
2.41725	0.220481	standard
2.42298	0.371447	standard
2.42986	0.352304	standard
2.43674	0.370778	standard
2.44234	0.21938	standard
3.53742	0.347252	standard
3.55441	0.669793	standard
3.57139	0.41061	standard
3.81688	0.289295	standard
3.81989	0.306999	standard
3.83318	0.610118	standard
3.8422	0.46824	standard
3.84974	0.55798	standard
3.86315	0.270736	standard
3.86617	0.254281	standard
4.19456	0.553481	standard
4.1977	0.614057	standard
4.20291	0.652119	standard
4.20659	0.69445	standard
4.20985	0.678839	standard
4.2136	0.625399	standard
4.21895	0.585354	standard
4.22204	0.529313	standard
6.57476	1.0	standard
6.57743	0.97385	standard
6.58011	0.999314	standard
1.99382	0.236869	standard
1.99772	0.399367	standard
2.00237	0.39667	standard
2.00702	0.401875	standard
2.01078	0.242701	standard
2.03865	0.302603	standard
2.04255	0.508203	standard
2.0472	0.503078	standard
2.05185	0.506967	standard
2.05574	0.300414	standard
2.36708	0.288768	standard
2.37128	0.4895	standard
2.37651	0.461343	standard
2.38161	0.491178	standard
2.38593	0.288226	standard
2.4119	0.229582	standard
2.41617	0.385361	standard
2.42133	0.363849	standard
2.42649	0.38402	standard
2.43075	0.226747	standard
3.54183	0.357914	standard
3.55464	0.661646	standard
3.56737	0.395897	standard
3.82289	0.283817	standard
3.82511	0.300651	standard
3.83506	0.598731	standard
3.84178	0.465383	standard
3.84757	0.559122	standard
3.85765	0.272996	standard
3.85986	0.257319	standard
4.19798	0.539561	standard
4.20029	0.597069	standard
4.20424	0.63704	standard
4.20699	0.683359	standard
4.20945	0.682814	standard
4.21218	0.633856	standard
4.21627	0.592897	standard
4.21857	0.538058	standard
6.57551	0.998718	standard
6.5774	0.976	standard
6.5794	1.00003	standard
2.00049	0.243588	standard
2.0036	0.411406	standard
2.00733	0.407806	standard
2.01105	0.412832	standard
2.01416	0.246232	standard
2.03639	0.296855	standard
2.03951	0.499252	standard
2.04323	0.493449	standard
2.04695	0.498055	standard
2.05006	0.294663	standard
2.37297	0.283635	standard
2.37634	0.478994	standard
2.38047	0.446975	standard
2.38459	0.480097	standard
2.38796	0.285919	standard
2.40888	0.237296	standard
2.41224	0.397068	standard
2.41637	0.369497	standard
2.4205	0.3957	standard
2.42386	0.234499	standard
3.54445	0.361541	standard
3.55469	0.665439	standard
3.56487	0.391681	standard
3.82658	0.282611	standard
3.82832	0.298951	standard
3.83629	0.598524	standard
3.84171	0.462362	standard
3.84629	0.566659	standard
3.85434	0.276731	standard
3.85608	0.261294	standard
4.19991	0.532964	standard
4.20191	0.595512	standard
4.20495	0.633728	standard
4.20731	0.684703	standard
4.20913	0.684704	standard
4.21149	0.633727	standard
4.21453	0.595512	standard
4.21653	0.53296	standard
6.57585	1.0	standard
6.57743	0.974175	standard
6.57902	0.999999	standard
2.00492	0.2497	standard
2.00747	0.419353	standard
2.01055	0.413945	standard
2.01363	0.419235	standard
2.01632	0.247696	standard
2.03474	0.289463	standard
2.03742	0.491235	standard
2.0405	0.48526	standard
2.04359	0.4918	standard
2.04614	0.292647	standard
2.37689	0.277228	standard
2.37975	0.472206	standard
2.38319	0.44906	standard
2.38663	0.473363	standard
2.38949	0.279607	standard
2.40684	0.239376	standard
2.4097	0.40405	standard
2.41315	0.383132	standard
2.41659	0.402673	standard
2.41945	0.236566	standard
3.54616	0.36679	standard
3.55476	0.665385	standard
3.5632	0.388157	standard
3.82901	0.282038	standard
3.83042	0.298058	standard
3.83704	0.597118	standard
3.84154	0.466275	standard
3.84538	0.570298	standard
3.85214	0.279145	standard
3.85355	0.263995	standard
4.2014	0.544644	standard
4.20287	0.599518	standard
4.20557	0.640731	standard
4.20734	0.68621	standard
4.20897	0.68014	standard
4.21091	0.629934	standard
4.21357	0.597995	standard
4.21504	0.54391	standard
6.57613	1.00002	standard
6.57743	0.979862	standard
6.57874	1.00002	standard
2.00805	0.25169	standard
2.01024	0.421835	standard
2.01288	0.417305	standard
2.01552	0.423156	standard
2.01771	0.25418	standard
2.03363	0.287469	standard
2.03588	0.487833	standard
2.03846	0.477805	standard
2.04116	0.482997	standard
2.04341	0.284568	standard
2.37986	0.27623	standard
2.38222	0.463086	standard
2.38524	0.439744	standard
2.38812	0.465411	standard
2.39062	0.274077	standard
2.40543	0.241606	standard
2.40786	0.409138	standard
2.41081	0.383473	standard
2.41377	0.407751	standard
2.4162	0.23881	standard
3.54748	0.363452	standard
3.55475	0.664507	standard
3.56198	0.38374	standard
3.83077	0.281323	standard
3.83192	0.296475	standard
3.83757	0.592145	standard
3.84153	0.458636	standard
3.84481	0.562077	standard
3.85051	0.275933	standard
3.85185	0.259439	standard
4.2023	0.531971	standard
4.20369	0.592186	standard
4.20591	0.631248	standard
4.20757	0.682821	standard
4.20887	0.682822	standard
4.21053	0.631248	standard
4.21275	0.592186	standard
4.21414	0.531969	standard
6.57627	1.00015	standard
6.57735	0.962849	standard
6.57864	0.991598	standard
2.00921	0.249707	standard
2.01133	0.423581	standard
2.01377	0.416015	standard
2.01627	0.426438	standard
2.01832	0.254634	standard
2.03324	0.292289	standard
2.03523	0.482194	standard
2.03773	0.481399	standard
2.04017	0.484495	standard
2.04222	0.286664	standard
2.38092	0.271741	standard
2.38322	0.460429	standard
2.38597	0.443045	standard
2.38872	0.461633	standard
2.39102	0.274186	standard
2.40493	0.244327	standard
2.40717	0.411868	standard
2.40992	0.380872	standard
2.41268	0.410486	standard
2.41491	0.241573	standard
3.54798	0.36711	standard
3.55475	0.668433	standard
3.56165	0.384894	standard
3.83144	0.280586	standard
3.83253	0.29601	standard
3.83789	0.593622	standard
3.84131	0.469169	standard
3.84454	0.572413	standard
3.84993	0.281125	standard
3.85102	0.266282	standard
4.20266	0.530217	standard
4.20399	0.589747	standard
4.20614	0.639399	standard
4.2075	0.680224	standard
4.20894	0.680493	standard
4.21031	0.640654	standard
4.21248	0.599669	standard
4.2136	0.546297	standard
6.57638	1.0004	standard
6.57735	0.96957	standard
6.57851	0.989564	standard
2.01029	0.251287	standard
2.01227	0.426634	standard
2.01462	0.42383	standard
2.01691	0.428115	standard
2.01883	0.25759	standard
2.0327	0.285301	standard
2.03468	0.481991	standard
2.03704	0.477508	standard
2.03933	0.481014	standard
2.04124	0.287372	standard
2.38201	0.274604	standard
2.38411	0.461119	standard
2.38666	0.438045	standard
2.38927	0.464685	standard
2.39143	0.273615	standard
2.40441	0.244112	standard
2.40658	0.415791	standard
2.40907	0.390105	standard
2.41169	0.411437	standard
2.41384	0.240781	standard
3.54835	0.367061	standard
3.55471	0.667183	standard
3.56113	0.383149	standard
3.5619	0.374364	standard
3.83197	0.274438	standard
3.83316	0.292761	standard
3.83812	0.58731	standard
3.84136	0.462611	standard
3.84436	0.578964	standard
3.84931	0.277728	standard
3.85049	0.260744	standard
4.20312	0.547618	standard
4.20416	0.598718	standard
4.2062	0.629416	standard
4.20767	0.685689	standard
4.20878	0.686436	standard
4.21025	0.634805	standard
4.21214	0.596597	standard
4.21339	0.533368	standard
6.57646	1.00007	standard
6.57741	0.979071	standard
6.57839	0.992924	standard
2.01218	0.256297	standard
2.01385	0.429936	standard
2.01591	0.419884	standard
2.01796	0.431209	standard
2.01964	0.2587	standard
2.03211	0.287079	standard
2.03379	0.479307	standard
2.03584	0.466854	standard
2.0379	0.478159	standard
2.03957	0.284919	standard
2.38368	0.270686	standard
2.38554	0.458033	standard
2.38785	0.421358	standard
2.39017	0.459277	standard
2.39203	0.27315	standard
2.40361	0.24589	standard
2.40548	0.411159	standard
2.40785	0.390508	standard
2.4101	0.412948	standard
2.41197	0.243753	standard
3.54851	0.35611	standard
3.54906	0.362955	standard
3.55479	0.670598	standard
3.56054	0.383255	standard
3.83296	0.273451	standard
3.83395	0.289485	standard
3.83848	0.592867	standard
3.84125	0.461889	standard
3.84402	0.573889	standard
3.84841	0.278657	standard
3.84941	0.262465	standard
4.20364	0.536378	standard
4.20469	0.59706	standard
4.20638	0.635288	standard
4.20763	0.679037	standard
4.20871	0.677816	standard
4.20994	0.628035	standard
4.21177	0.587516	standard
4.21281	0.533021	standard
6.57658	1.00042	standard
6.57743	0.979268	standard
6.57829	0.998776	standard
2.01284	0.254882	standard
2.01449	0.42755	standard
2.01645	0.429948	standard
2.01841	0.428827	standard
2.02006	0.257347	standard
2.03181	0.288117	standard
2.03339	0.48031	standard
2.03534	0.464295	standard
2.0373	0.479148	standard
2.03888	0.285933	standard
2.38435	0.267356	standard
2.38619	0.460511	standard
2.38841	0.431194	standard
2.39056	0.460647	standard
2.39234	0.273867	standard
2.40331	0.248376	standard
2.40508	0.417116	standard
2.40724	0.391998	standard
2.40941	0.415727	standard
2.41118	0.245619	standard
3.54934	0.37247	standard
3.5548	0.664805	standard
3.56022	0.387604	standard
3.83346	0.278341	standard
3.83434	0.294086	standard
3.83854	0.593766	standard
3.84135	0.460364	standard
3.84378	0.57232	standard
3.84799	0.276735	standard
3.84905	0.258599	standard
4.2038	0.526316	standard
4.2049	0.593018	standard
4.20646	0.629556	standard
4.20776	0.683165	standard
4.20871	0.690989	standard
4.20983	0.639927	standard
4.21158	0.597111	standard
4.2125	0.543641	standard
6.5766	1.00053	standard
6.57743	0.975286	standard
6.57827	1.00053	standard
2.01353	0.25481	standard
2.01509	0.425855	standard
2.01695	0.426546	standard
2.01881	0.42712	standard
2.02036	0.257246	standard
2.03148	0.282625	standard
2.03304	0.47012	standard
2.0349	0.471473	standard
2.0367	0.474814	standard
2.03833	0.276439	standard
2.38506	0.269482	standard
2.38673	0.454994	standard
2.3888	0.424678	standard
2.39086	0.456241	standard
2.39254	0.271948	standard
2.40301	0.247718	standard
2.40468	0.414865	standard
2.40675	0.386065	standard
2.40881	0.413488	standard
2.41049	0.244998	standard
3.54969	0.36929	standard
3.55479	0.670653	standard
3.55987	0.383651	standard
3.83387	0.27997	standard
3.83463	0.29389	standard
3.83865	0.574252	standard
3.84135	0.467742	standard
3.84369	0.559802	standard
3.8477	0.27725	standard
3.84865	0.260141	standard
4.2042	0.54922	standard
4.20496	0.599301	standard
4.20657	0.625518	standard
4.20773	0.67282	standard
4.20875	0.683433	standard
4.20973	0.642778	standard
4.21136	0.588325	standard
4.21234	0.528436	standard
6.57668	1.00041	standard
6.57743	0.982842	standard
6.57819	0.998018	standard
2.01471	0.256237	standard
2.01613	0.433651	standard
2.01779	0.438098	standard
2.01945	0.434889	standard
2.02087	0.258648	standard
2.03097	0.280832	standard
2.03239	0.471161	standard
2.03411	0.460466	standard
2.03582	0.469993	standard
2.03724	0.27859	standard
2.38612	0.264053	standard
2.38773	0.451739	standard
2.38959	0.415295	standard
2.39145	0.452991	standard
2.39306	0.266598	standard
2.4025	0.248007	standard
2.40404	0.421032	standard
2.4059	0.395114	standard
2.40777	0.419656	standard
2.40931	0.245276	standard
3.55023	0.376517	standard
3.55478	0.657847	standard
3.55941	0.371159	standard
3.56	0.362082	standard
3.83455	0.275302	standard
3.83523	0.289337	standard
3.83901	0.574998	standard
3.84117	0.471511	standard
3.84344	0.586995	standard
3.8471	0.28143	standard
3.84798	0.264598	standard
4.20455	0.550177	standard
4.20526	0.598739	standard
4.20681	0.642278	standard
4.20769	0.684089	standard
4.20862	0.673499	standard
4.20969	0.628942	standard
4.21105	0.592817	standard
4.21196	0.528387	standard
6.57672	1.00025	standard
6.57743	0.971632	standard
6.57815	1.00025	standard
2.01647	0.259579	standard
2.01772	0.446008	standard
2.01907	0.443125	standard
2.02055	0.444471	standard
2.02166	0.271968	standard
2.03025	0.281014	standard
2.0315	0.478498	standard
2.03291	0.460227	standard
2.03433	0.477337	standard
2.03558	0.278708	standard
2.3879	0.271151	standard
2.38921	0.45528	standard
2.39078	0.439455	standard
2.39241	0.463362	standard
2.39365	0.277618	standard
2.40169	0.254778	standard
2.403	0.424386	standard
2.40456	0.408381	standard
2.40619	0.429245	standard
2.40743	0.255629	standard
3.55092	0.383744	standard
3.55481	0.673776	standard
3.55882	0.384396	standard
3.83547	0.273145	standard
3.83616	0.288638	standard
3.8392	0.58729	standard
3.84107	0.460182	standard
3.84319	0.598641	standard
3.8462	0.290165	standard
3.84689	0.273899	standard
4.20507	0.54774	standard
4.20578	0.611255	standard
4.20695	0.65113	standard
4.20782	0.701734	standard
4.20851	0.699665	standard
4.20937	0.640735	standard
4.21067	0.597336	standard
4.21139	0.542782	standard
6.57679	1.00119	standard
6.57743	0.969223	standard
6.57808	1.00119	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3,4,5-Trihydroxycyclohexene-1-carboxylic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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