4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.04433
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1
	Note 1	higher field

Sample description:

Compound	Type	Concentration
4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one	Solute	75uM
DSS	Reference	15uM
bis-Tris-d19	Buffer	11mM
NaCl	.	150mM
NaN3	.	0.04%.
Na Formate	.	200uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	17	18	19	20	21	22	23
14	1.286	-14.0	-14.0	0	0	0	0	0	0	6.423
15	0	1.286	-14.0	0	0	0	0	0	0	6.423
16	0	0	1.286	0	0	0	0	0	0	6.423
17	0	0	0	7.19	7.872	7.91	0.898	0	0	0
18	0	0	0	0	7.088	0.898	8.273	0	0	0
19	0	0	0	0	0	7.102	0	0	0	0
20	0	0	0	0	0	0	7.117	0	0	0
21	0	0	0	0	0	0	0	2.649	-14.424	6.519
22	0	0	0	0	0	0	0	0	2.265	6.519
23	0	0	0	0	0	0	0	0	0	4.052

Spectra

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

PPM	Amplitude	Peak Type
1.28116	1.00012	standard
1.29186	0.999468	standard
2.24707	0.157806	standard
2.25797	0.15968	standard
2.27106	0.180492	standard
2.28197	0.177633	standard
2.63201	0.178405	standard
2.64291	0.180261	standard
2.65609	0.15738	standard
2.66691	0.157115	standard
4.02561	0.0247127	standard
4.03635	0.108491	standard
4.04711	0.209774	standard
4.05787	0.210349	standard
4.06862	0.108388	standard
4.07939	0.0247036	standard
7.07316	0.0823808	standard
7.08636	0.249976	standard
7.09488	0.288225	standard
7.09936	0.284195	standard
7.10785	0.40353	standard
7.11099	0.402672	standard
7.11258	0.385935	standard
7.12497	0.156484	standard
7.17794	0.156429	standard
7.17915	0.153963	standard
7.19105	0.228525	standard
7.20356	0.0967812	standard
1.2046	0.413053	standard
1.36378	0.464017	standard
1.92614	0.0236141	standard
2.09387	0.0292241	standard
2.28579	0.116623	standard
2.45533	0.249416	standard
2.61432	0.14114	standard
2.81733	0.0232131	standard
2.97405	0.0291901	standard
3.66756	0.0160311	standard
3.82695	0.0550063	standard
3.98708	0.091021	standard
4.14732	0.0802083	standard
4.30795	0.037199	standard
4.46888	0.00818412	standard
7.12449	1.0	standard
1.2322	0.520933	standard
1.33875	0.559396	standard
2.05356	0.04138	standard
2.16382	0.048759	standard
2.29366	0.132747	standard
2.4039	0.15103	standard
2.50828	0.135328	standard
2.61471	0.149792	standard
2.74833	0.041978	standard
2.85479	0.048352	standard
3.79124	0.0171011	standard
3.89826	0.0658284	standard
4.00548	0.114945	standard
4.11277	0.104813	standard
4.22007	0.050317	standard
4.32734	0.0109241	standard
7.12267	1.0	standard
7.31335	0.0157861	standard
7.34985	0.0123161	standard
7.37554	0.0114331	standard
1.24591	0.627058	standard
1.32595	0.66057	standard
2.1127	0.0604714	standard
2.19489	0.067486	standard
2.29287	0.149025	standard
2.37501	0.161797	standard
2.53773	0.148461	standard
2.61821	0.16301	standard
2.71786	0.0612054	standard
2.79834	0.067691	standard
3.85495	0.01907	standard
3.93541	0.076549	standard
4.01595	0.137438	standard
4.0965	0.127589	standard
4.17709	0.0621383	standard
4.25752	0.0136201	standard
6.94477	0.0134481	standard
7.11961	1.0	standard
7.21456	0.0691281	standard
7.2828	0.0226581	standard
7.32575	0.0160192	standard
1.25045	0.668375	standard
1.32164	0.697694	standard
2.13157	0.0690708	standard
2.20452	0.0756692	standard
2.29174	0.154094	standard
2.36465	0.165219	standard
2.54832	0.153259	standard
2.62	0.167009	standard
2.70842	0.0699054	standard
2.78016	0.0758233	standard
3.87644	0.0197704	standard
3.94799	0.0800632	standard
4.0196	0.145308	standard
4.09125	0.137898	standard
4.16286	0.0677011	standard
4.23446	0.014688	standard
6.96193	0.0150191	standard
7.02868	0.0563391	standard
7.11853	1.0	standard
7.20925	0.076721	standard
7.27328	0.0277181	standard
7.30888	0.0183172	standard
1.25409	0.701494	standard
1.31818	0.727989	standard
2.14636	0.0759876	standard
2.21194	0.0824831	standard
2.29053	0.157521	standard
2.35605	0.167583	standard
2.55707	0.156463	standard
2.62169	0.169295	standard
2.70118	0.0773107	standard
2.76585	0.0828451	standard
3.89377	0.020336	standard
3.95817	0.0828924	standard
4.02261	0.151706	standard
4.08708	0.145214	standard
4.15158	0.071625	standard
4.21602	0.015569	standard
6.97547	0.016371	standard
7.03647	0.066167	standard
7.08827	0.306589	standard
7.11788	1.0	standard
7.13974	0.491251	standard
7.20481	0.0837451	standard
7.26388	0.0342021	standard
7.29569	0.0206254	standard
1.27039	0.995853	standard
1.30246	1.00007	standard
2.20899	0.137215	standard
2.2417	0.140048	standard
2.28111	0.198941	standard
2.31379	0.198272	standard
2.59998	0.197497	standard
2.63249	0.201427	standard
2.67207	0.138215	standard
2.70459	0.138257	standard
3.97242	0.0251623	standard
4.00464	0.107128	standard
4.03689	0.209442	standard
4.06916	0.209977	standard
4.10143	0.108263	standard
4.13366	0.0242365	standard
7.04029	0.0391655	standard
7.07423	0.235735	standard
7.08437	0.279825	standard
7.11357	0.99038	standard
7.14024	0.141624	standard
7.15826	0.241004	standard
7.19523	0.146899	standard
7.21342	0.067262	standard
7.22563	0.0571743	standard
7.23865	0.0472696	standard
1.27575	1.00003	standard
1.29714	0.999979	standard
2.22843	0.147186	standard
2.25013	0.149811	standard
2.27652	0.190386	standard
2.29823	0.188312	standard
2.61565	0.188439	standard
2.63735	0.190236	standard
2.66374	0.14966	standard
2.68545	0.147317	standard
3.99897	0.0246946	standard
4.02044	0.108301	standard
4.04193	0.210492	standard
4.06345	0.210567	standard
4.08498	0.108237	standard
4.10642	0.0246976	standard
7.05671	0.0539401	standard
7.08522	0.323633	standard
7.1067	0.743901	standard
7.11189	0.81978	standard
7.13308	0.125548	standard
7.16704	0.191321	standard
7.19109	0.175008	standard
7.21485	0.0680429	standard
7.22108	0.0620256	standard
1.27845	1.00027	standard
1.29449	0.997686	standard
2.23784	0.152366	standard
2.2541	0.154812	standard
2.27394	0.185081	standard
2.2902	0.180617	standard
2.62378	0.183307	standard
2.64003	0.185257	standard
2.65977	0.154624	standard
2.67603	0.150979	standard
4.01224	0.0246749	standard
4.02838	0.10838	standard
4.0445	0.210488	standard
4.06066	0.209459	standard
4.07677	0.108349	standard
4.09286	0.0246938	standard
7.06489	0.0674194	standard
7.08652	0.258937	standard
7.08997	0.278134	standard
7.10421	0.419025	standard
7.10957	0.70463	standard
7.129	0.128876	standard
7.14384	0.0186628	standard
7.17216	0.169522	standard
7.17547	0.147929	standard
7.19146	0.199038	standard
7.20932	0.0782962	standard
7.21279	0.074381	standard
1.28007	1.0	standard
1.2929	1.00007	standard
2.2434	0.155373	standard
2.25648	0.157814	standard
2.27226	0.18216	standard
2.28524	0.18007	standard
2.62874	0.180116	standard
2.64172	0.182102	standard
2.65749	0.157667	standard
2.67058	0.15481	standard
4.02026	0.0246889	standard
4.03312	0.108323	standard
4.04608	0.210234	standard
4.05896	0.210658	standard
4.07189	0.10832	standard
4.08473	0.0247039	standard
7.06995	0.0739244	standard
7.08583	0.247961	standard
7.0931	0.273081	standard
7.1013	0.309879	standard
7.10954	0.610596	standard
7.12652	0.141631	standard
7.14857	0.0091772	standard
7.1755	0.159154	standard
7.1775	0.153234	standard
7.19116	0.218811	standard
7.20584	0.0876698	standard
7.20785	0.0850719	standard
1.28116	1.00012	standard
1.29186	1.0001	standard
2.24707	0.157588	standard
2.25797	0.159878	standard
2.27106	0.180264	standard
2.28197	0.178124	standard
2.63201	0.178163	standard
2.64291	0.180203	standard
2.6561	0.159971	standard
2.66691	0.157553	standard
4.02561	0.0246888	standard
4.03635	0.108369	standard
4.04711	0.210967	standard
4.05787	0.210859	standard
4.06862	0.108263	standard
4.07939	0.0246776	standard
7.07316	0.0824838	standard
7.08636	0.25033	standard
7.09481	0.290617	standard
7.09937	0.28412	standard
7.10785	0.404006	standard
7.11099	0.403156	standard
7.11258	0.386401	standard
7.12497	0.156672	standard
7.17794	0.15662	standard
7.17915	0.154164	standard
7.19105	0.228803	standard
7.20356	0.0968992	standard
1.28188	1.00001	standard
1.2911	0.999558	standard
2.24964	0.158884	standard
2.25896	0.161331	standard
2.27027	0.178305	standard
2.27959	0.175708	standard
2.63439	0.176637	standard
2.6437	0.178354	standard
2.65501	0.160906	standard
2.66433	0.158473	standard
4.02947	0.0247143	standard
4.03861	0.108396	standard
4.04785	0.209116	standard
4.05708	0.210465	standard
4.0663	0.108279	standard
4.07552	0.0246668	standard
7.07542	0.0892576	standard
7.08682	0.255829	standard
7.09663	0.360723	standard
7.1068	0.351379	standard
7.11296	0.360966	standard
7.12382	0.167832	standard
7.17964	0.153587	standard
7.18042	0.152329	standard
7.19088	0.238891	standard
7.20177	0.10308	standard
1.2822	0.99938	standard
1.2908	1.00001	standard
2.25073	0.159696	standard
2.25936	0.162026	standard
2.26987	0.178004	standard
2.27859	0.17545	standard
2.63538	0.175894	standard
2.6441	0.177548	standard
2.65462	0.161914	standard
2.66334	0.159618	standard
4.03096	0.0246738	standard
4.03956	0.108131	standard
4.04817	0.21074	standard
4.05676	0.210831	standard
4.06539	0.108421	standard
4.07394	0.0247131	standard
7.07635	0.0923234	standard
7.08699	0.258285	standard
7.09667	0.42288	standard
7.10646	0.33924	standard
7.11313	0.357124	standard
7.12338	0.173094	standard
7.18059	0.159521	standard
7.19089	0.245569	standard
7.20112	0.107321	standard
1.28248	0.999986	standard
1.2905	1.00001	standard
2.25163	0.16019	standard
2.25975	0.16276	standard
2.26958	0.177009	standard
2.2778	0.175161	standard
2.63627	0.173867	standard
2.6444	0.177358	standard
2.65422	0.162496	standard
2.66235	0.160444	standard
4.03224	0.0246295	standard
4.04036	0.108006	standard
4.0484	0.210476	standard
4.05648	0.210149	standard
4.06456	0.107896	standard
4.07265	0.0246406	standard
7.07717	0.092707	standard
7.08705	0.255742	standard
7.0967	0.452639	standard
7.10613	0.324362	standard
7.11336	0.347828	standard
7.123	0.179082	standard
7.18117	0.157794	standard
7.19081	0.246496	standard
7.20033	0.105638	standard
1.28297	0.999719	standard
1.2901	1.00001	standard
2.25311	0.161343	standard
2.26035	0.163715	standard
2.26908	0.175954	standard
2.27631	0.174031	standard
2.63766	0.173815	standard
2.64489	0.176167	standard
2.65362	0.163651	standard
2.66086	0.161409	standard
4.03452	0.0246669	standard
4.04169	0.108318	standard
4.04886	0.210836	standard
4.05604	0.210573	standard
4.06321	0.108314	standard
4.07037	0.0246659	standard
7.07841	0.0985958	standard
7.08726	0.257631	standard
7.09655	0.42618	standard
7.10571	0.318643	standard
7.11361	0.343784	standard
7.1223	0.185677	standard
7.18213	0.15694	standard
7.19082	0.254569	standard
7.1994	0.112319	standard
1.28315	0.998458	standard
1.28991	1.00001	standard
2.25371	0.160359	standard
2.26055	0.163807	standard
2.26888	0.175827	standard
2.27572	0.173264	standard
2.63825	0.172076	standard
2.64509	0.175726	standard
2.65343	0.163998	standard
2.66026	0.161134	standard
4.03551	0.0246931	standard
4.04228	0.108343	standard
4.04906	0.210842	standard
4.05584	0.210616	standard
4.06262	0.108339	standard
4.06938	0.0246921	standard
7.07894	0.101909	standard
7.08736	0.25975	standard
7.09664	0.361829	standard
7.1055	0.314356	standard
7.11376	0.335148	standard
7.12207	0.190536	standard
7.18262	0.156565	standard
7.19078	0.258346	standard
7.19885	0.110765	standard
1.28327	1.00001	standard
1.28971	0.999614	standard
2.2543	0.162016	standard
2.26084	0.163928	standard
2.26868	0.175536	standard
2.27522	0.173398	standard
2.63875	0.173371	standard
2.64529	0.175499	standard
2.65323	0.164361	standard
2.65967	0.161719	standard
4.03631	0.0246527	standard
4.04278	0.108313	standard
4.04922	0.210229	standard
4.05564	0.210762	standard
4.06212	0.108256	standard
4.06859	0.0246447	standard
7.07944	0.102096	standard
7.08745	0.265661	standard
7.09719	0.311153	standard
7.10533	0.311622	standard
7.11386	0.336197	standard
7.12182	0.196665	standard
7.18297	0.158225	standard
7.19079	0.258317	standard
7.19846	0.113343	standard
1.28406	1.00001	standard
1.28902	1.00001	standard
2.25678	0.164395	standard
2.26174	0.167067	standard
2.26789	0.172834	standard
2.27284	0.170742	standard
2.64113	0.170527	standard
2.64618	0.17276	standard
2.65224	0.165656	standard
2.65719	0.164885	standard
4.04007	0.0247578	standard
4.04496	0.108086	standard
4.04995	0.210222	standard
4.05493	0.210373	standard
4.05988	0.108565	standard
4.06483	0.0246901	standard
7.0815	0.108836	standard
7.08771	0.267534	standard
7.09393	0.19218	standard
7.09847	0.266381	standard
7.10449	0.299485	standard
7.11449	0.328042	standard
7.12079	0.221021	standard
7.18462	0.15917	standard
7.19065	0.260871	standard
7.1966	0.119396	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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