2-Isopropylmalic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00814
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
2-Isopropylmalic acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	21	16	17	18	19	20
13	0.839	-12.5	-12.5	6.979	0	0	0	0	0
14	0	0.839	-12.5	6.979	0	0	0	0	0
15	0	0	0.839	6.979	0	0	0	0	0
21	0	0	0	1.843	6.979	6.979	6.979	0	0
16	0	0	0	0	0.894	-12.5	-12.5	0	0
17	0	0	0	0	0	0.894	-12.5	0	0
18	0	0	0	0	0	0	0.894	0	0
19	0	0	0	0	0	0	0	2.524	-16.1
20	0	0	0	0	0	0	0	0	2.647

Spectra

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

PPM	Amplitude	Peak Type
0.832172	0.996486	standard
0.846146	1.00001	standard
0.887211	0.996989	standard
0.901094	0.999107	standard
1.80157	0.0129248	standard
1.81551	0.0647454	standard
1.82949	0.157638	standard
1.84337	0.207623	standard
1.85735	0.156875	standard
1.87133	0.0662711	standard
1.88527	0.0129496	standard
2.50584	0.243764	standard
2.53807	0.408989	standard
2.6327	0.408854	standard
2.66493	0.243539	standard
0.753739	0.621373	standard
0.806204	0.699991	standard
0.916458	1.0	standard
0.968332	0.965464	standard
1.39425	0.035678	standard
1.5336	0.080939	standard
1.69335	0.0965162	standard
1.85889	0.0902061	standard
1.89668	0.0737941	standard
2.03976	0.057016	standard
2.21725	0.0265371	standard
2.58538	0.859536	standard
0.779366	0.725499	standard
0.835019	0.797846	standard
0.892601	1.0	standard
0.947601	0.947799	standard
1.5229	0.023517	standard
1.62794	0.067255	standard
1.74172	0.107609	standard
1.86408	0.112246	standard
1.97355	0.0764171	standard
2.0891	0.0318141	standard
2.20803	0.00913913	standard
2.30384	0.0225361	standard
2.57467	0.666435	standard
2.596	0.66642	standard
2.86692	0.0222893	standard
0.794273	0.748359	standard
0.850375	0.866401	standard
0.879789	1.0	standard
0.935332	0.90086	standard
1.59645	0.0185691	standard
1.67919	0.0629532	standard
1.76615	0.116091	standard
1.85412	0.130768	standard
1.9397	0.089333	standard
2.02622	0.0354374	standard
2.114	0.00799613	standard
2.36695	0.0389892	standard
2.56861	0.550843	standard
2.60206	0.550381	standard
2.80372	0.0386802	standard
0.799327	0.726208	standard
0.856091	0.901093	standard
0.875043	1.0	standard
0.93104	0.851556	standard
1.6221	0.016518	standard
1.6967	0.0596222	standard
1.77417	0.11409	standard
1.85173	0.131687	standard
1.92827	0.091215	standard
2.00537	0.0360061	standard
2.08305	0.00769313	standard
2.38746	0.0448569	standard
2.56658	0.501048	standard
2.60419	0.500994	standard
2.78322	0.0447306	standard
0.803372	0.666371	standard
0.870451	1.0	standard
0.927571	0.76533	standard
1.64293	0.014192	standard
1.71077	0.053627	standard
1.78044	0.105888	standard
1.85012	0.123176	standard
1.91924	0.086787	standard
1.98865	0.0341981	standard
2.05846	0.00706312	standard
2.40371	0.0471626	standard
2.56478	0.438775	standard
2.60599	0.438678	standard
2.76706	0.0476436	standard
0.821486	0.902247	standard
0.856373	1.0	standard
0.87641	0.950684	standard
0.911292	0.953797	standard
1.74063	0.0145421	standard
1.77531	0.0664566	standard
1.81011	0.144916	standard
1.84494	0.184485	standard
1.87974	0.13634	standard
1.91461	0.0551153	standard
1.94935	0.0103267	standard
2.47172	0.136669	standard
2.55226	0.470226	standard
2.61851	0.469912	standard
2.69895	0.136638	standard
0.82744	0.97187	standard
0.850683	1.00008	standard
0.88246	0.978945	standard
0.905664	0.993371	standard
1.77431	0.0143356	standard
1.79747	0.0648742	standard
1.82068	0.150582	standard
1.84392	0.200431	standard
1.86718	0.155006	standard
1.89041	0.0634861	standard
1.91359	0.011492	standard
2.49156	0.192617	standard
2.54521	0.448988	standard
2.62545	0.449465	standard
2.67911	0.191768	standard
0.830413	0.990379	standard
0.847855	1.00005	standard
0.885411	0.992665	standard
0.902853	0.998227	standard
1.79136	0.0129109	standard
1.80874	0.0653595	standard
1.82615	0.153984	standard
1.84359	0.205694	standard
1.861	0.157338	standard
1.87843	0.0654615	standard
1.89588	0.01291	standard
2.50068	0.223362	standard
2.54095	0.424707	standard
2.62982	0.425475	standard
2.67009	0.223366	standard
0.832172	0.996477	standard
0.846146	1.00001	standard
0.887217	0.99707	standard
0.901094	0.999055	standard
1.80157	0.0129236	standard
1.81551	0.0647494	standard
1.82949	0.157598	standard
1.84337	0.207816	standard
1.85735	0.156624	standard
1.87133	0.0664451	standard
1.88518	0.0129775	standard
2.50584	0.243944	standard
2.53807	0.408692	standard
2.6327	0.408168	standard
2.66493	0.243712	standard
0.833361	0.997771	standard
0.844981	1.00014	standard
0.888343	0.998895	standard
0.89998	0.999529	standard
1.8085	0.0129619	standard
1.82004	0.0650534	standard
1.83171	0.158585	standard
1.8433	0.208125	standard
1.85492	0.157933	standard
1.86653	0.0661704	standard
1.87814	0.0129636	standard
2.50911	0.257142	standard
2.53599	0.396011	standard
2.63478	0.395956	standard
2.66156	0.256904	standard
0.834178	0.999679	standard
0.844139	0.999382	standard
0.889177	1.0002	standard
0.899137	1.00009	standard
1.81335	0.0129616	standard
1.82331	0.0658285	standard
1.83328	0.158398	standard
1.84325	0.208013	standard
1.85321	0.158398	standard
1.86316	0.0658461	standard
1.87309	0.0129766	standard
2.51149	0.266308	standard
2.5344	0.386929	standard
2.63627	0.38698	standard
2.65928	0.266555	standard
0.834525	0.999494	standard
0.843841	1.00044	standard
0.889524	1.00005	standard
0.89884	0.999496	standard
1.81533	0.0129554	standard
1.82467	0.0660637	standard
1.83393	0.157872	standard
1.84324	0.210186	standard
1.85254	0.15826	standard
1.86184	0.0660372	standard
1.87111	0.0129768	standard
2.51238	0.27084	standard
2.53381	0.382804	standard
2.63686	0.383172	standard
2.65838	0.271418	standard
0.834823	1.00027	standard
0.843544	0.999981	standard
0.889821	1.00038	standard
0.898542	1.00026	standard
1.81712	0.0130008	standard
1.82576	0.0660533	standard
1.8345	0.158882	standard
1.84324	0.209105	standard
1.85195	0.159004	standard
1.86065	0.0660863	standard
1.86932	0.0129938	standard
2.51318	0.273666	standard
2.53321	0.379779	standard
2.63746	0.379986	standard
2.65759	0.273767	standard
0.835318	0.998372	standard
0.843073	1.00001	standard
0.890317	0.999024	standard
0.898047	0.99919	standard
1.81999	0.0129596	standard
1.82774	0.065928	standard
1.83543	0.15792	standard
1.84323	0.209059	standard
1.85096	0.158255	standard
1.85867	0.0658597	standard
1.86645	0.0129436	standard
2.51447	0.280212	standard
2.53232	0.37426	standard
2.63845	0.373554	standard
2.6563	0.280145	standard
0.835541	0.999424	standard
0.842875	1.00001	standard
0.890515	0.998551	standard
0.897848	0.99828	standard
1.82118	0.0129496	standard
1.82853	0.065973	standard
1.83586	0.158719	standard
1.84318	0.208977	standard
1.85055	0.158183	standard
1.85788	0.0659649	standard
1.86516	0.0129789	standard
2.51496	0.282257	standard
2.53192	0.371422	standard
2.63884	0.370935	standard
2.65581	0.282533	standard
0.835715	0.996961	standard
0.842677	1.00001	standard
0.890688	0.999373	standard
0.897701	0.997528	standard
1.82227	0.0129557	standard
1.82923	0.0658926	standard
1.83619	0.158514	standard
1.84318	0.208755	standard
1.85016	0.158295	standard
1.85715	0.06594	standard
1.86407	0.0129658	standard
2.51546	0.284263	standard
2.53152	0.368098	standard
2.63914	0.368775	standard
2.65531	0.284593	standard
0.836037	1.00001	standard
0.842379	0.999925	standard
0.89101	0.998329	standard
0.897353	0.997178	standard
1.82415	0.0129567	standard
1.83048	0.0660801	standard
1.83683	0.158815	standard
1.84318	0.209479	standard
1.84952	0.158259	standard
1.85586	0.0659871	standard
1.86219	0.0129557	standard
2.51625	0.288799	standard
2.53093	0.364953	standard
2.63984	0.365453	standard
2.65442	0.28806	standard
0.836532	0.999613	standard
0.841884	1.0	standard
0.891481	1.00001	standard
0.896857	0.996252	standard
1.82702	0.0129387	standard
1.8324	0.0658127	standard
1.83779	0.158397	standard
1.84317	0.209805	standard
1.84853	0.158958	standard
1.85388	0.0661162	standard
1.85922	0.0129729	standard
2.51754	0.295058	standard
2.52994	0.358667	standard
2.64083	0.359395	standard
2.65323	0.294339	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Isopropylmalic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help