4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.06451
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H16N2O/c1-7-4-10-11(5-8(7)2)14-12(15)6-9(3)13-10/h4-5,9,13H,6H2,1-3H3,(H,14,15)/t9-/m1/s1
	Note 1	16,17,18?19,20,21
	Note 2	25?26

Sample description:

Compound	Type	Concentration
4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-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

	16	17	18	19	20	21	22	23	24	25	26	27	28	29
16	2.197	-14.0	-14.0	0	0	0	0	0	0	0	0	0	0	0
17	0	2.197	-14.0	0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.197	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	2.205	-14.0	-14.0	0	0	0	0	0	0	0	0
20	0	0	0	0	2.205	-14.0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	2.205	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	1.258	-14.0	-14.0	0	0	0	0	6.274
23	0	0	0	0	0	0	0	1.258	-14.0	0	0	0	0	6.274
24	0	0	0	0	0	0	0	0	1.258	0	0	0	0	6.274
25	0	0	0	0	0	0	0	0	0	6.914	0	0	0	0
26	0	0	0	0	0	0	0	0	0	0	6.886	0	0	0
27	0	0	0	0	0	0	0	0	0	0	0	2.59	-14.702	6.206
28	0	0	0	0	0	0	0	0	0	0	0	0	2.222	6.206
29	0	0	0	0	0	0	0	0	0	0	0	0	0	4.002

Spectra

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

PPM	Amplitude	Peak Type
1.25235	0.466241	standard
1.26283	0.466693	standard
2.19678	0.948567	standard
2.20525	1.00069	standard
2.21458	0.11001	standard
2.2289	0.0911398	standard
2.23921	0.0870303	standard
2.57319	0.0832936	standard
2.58349	0.0843174	standard
2.59769	0.0741062	standard
2.60799	0.0731394	standard
3.97622	0.0116468	standard
3.98658	0.0506196	standard
3.99696	0.0985643	standard
4.00737	0.0980936	standard
4.01776	0.050775	standard
4.0282	0.0116235	standard
6.886	0.304329	standard
6.91407	0.30397	standard
1.1776	0.242595	standard
1.33318	0.271476	standard
1.88071	0.0190741	standard
2.20124	1.0	standard
2.40474	0.163814	standard
2.55315	0.088612	standard
2.77071	0.0145221	standard
2.91999	0.0169401	standard
3.62927	0.00957712	standard
3.7835	0.0328312	standard
3.93843	0.0535512	standard
4.09366	0.0475121	standard
4.24884	0.022134	standard
4.40421	0.00495813	standard
6.89994	0.255841	standard
1.20457	0.260637	standard
1.30868	0.279568	standard
2.00941	0.027702	standard
2.20108	1.0	standard
2.35822	0.0889332	standard
2.45225	0.0739082	standard
2.55363	0.0782201	standard
2.69712	0.0211372	standard
2.79844	0.023484	standard
3.74933	0.008643	standard
3.85284	0.0328834	standard
3.95651	0.0573501	standard
4.06027	0.052978	standard
4.16405	0.02546	standard
4.26773	0.00560713	standard
6.88835	0.225072	standard
6.91174	0.225184	standard
1.21795	0.277227	standard
1.29616	0.291301	standard
2.06924	0.0356161	standard
2.20105	1.0	standard
2.33044	0.0827467	standard
2.48069	0.0687539	standard
2.55728	0.0741207	standard
2.66432	0.026965	standard
2.74096	0.0292065	standard
3.81118	0.00849025	standard
3.88882	0.0338161	standard
3.96673	0.0605542	standard
4.04463	0.0569641	standard
4.12252	0.0279022	standard
4.20024	0.006146	standard
6.88684	0.216513	standard
6.91324	0.216478	standard
1.22239	0.286256	standard
1.29193	0.29839	standard
2.08833	0.0395532	standard
2.20104	1.0	standard
2.24855	0.124089	standard
2.32041	0.0815234	standard
2.49096	0.068442	standard
2.55916	0.0733709	standard
2.65417	0.0296305	standard
2.72243	0.0317272	standard
3.83191	0.00853313	standard
3.90102	0.0342141	standard
3.97031	0.0623851	standard
4.03957	0.0590521	standard
4.10884	0.0290815	standard
4.17807	0.00640825	standard
6.88655	0.216517	standard
6.91353	0.216238	standard
1.22595	0.295701	standard
1.28855	0.306545	standard
2.10327	0.0436263	standard
2.20103	1.0	standard
2.24806	0.117647	standard
2.31206	0.0808079	standard
2.49945	0.068568	standard
2.56095	0.0731869	standard
2.64637	0.0320921	standard
2.7079	0.0341112	standard
3.84867	0.00863712	standard
3.91086	0.0348979	standard
3.97322	0.0640072	standard
4.03559	0.061511	standard
4.09794	0.0306463	standard
4.16021	0.00669025	standard
6.88637	0.218164	standard
6.9137	0.218084	standard
1.24183	0.382124	standard
1.27317	0.382407	standard
2.16664	0.0834476	standard
2.19743	1.00002	standard
2.20456	0.965757	standard
2.2394	0.102858	standard
2.27071	0.0840678	standard
2.54146	0.0766213	standard
2.57238	0.0779306	standard
2.61495	0.0527901	standard
2.64586	0.052153	standard
3.92472	0.00973216	standard
3.9559	0.0411034	standard
3.98709	0.080475	standard
4.01829	0.0805377	standard
4.04947	0.041766	standard
4.08058	0.00940845	standard
6.88603	0.256384	standard
6.91405	0.256485	standard
1.2471	0.426412	standard
1.268	0.42652	standard
2.19693	0.956145	standard
2.20521	1.00001	standard
2.23459	0.0985793	standard
2.25536	0.0870898	standard
2.55693	0.0809955	standard
2.57754	0.0817545	standard
2.60592	0.0633151	standard
2.62657	0.0622646	standard
3.95038	0.0106461	standard
3.97116	0.0463434	standard
3.99196	0.0900303	standard
4.01276	0.0899802	standard
4.03355	0.0463789	standard
4.05434	0.0106461	standard
6.88601	0.281339	standard
6.91407	0.28101	standard
1.24975	0.452298	standard
1.26543	0.452172	standard
2.19677	1.0	standard
2.20526	0.9676	standard
2.23186	0.0963437	standard
2.24734	0.088524	standard
2.56496	0.0833515	standard
2.58042	0.0841775	standard
2.60175	0.0693592	standard
2.61721	0.0685094	standard
3.96325	0.0112767	standard
3.97885	0.049184	standard
3.99443	0.0955304	standard
4.01006	0.094978	standard
4.02565	0.049122	standard
4.04127	0.0112696	standard
6.88601	0.295874	standard
6.91407	0.296084	standard
1.25133	0.47932	standard
1.26384	0.478962	standard
2.19681	1.00031	standard
2.20527	0.999759	standard
2.21245	0.150457	standard
2.23009	0.0968859	standard
2.24248	0.0912062	standard
2.56992	0.0868436	standard
2.5823	0.0875335	standard
2.59927	0.0750002	standard
2.61166	0.0740155	standard
3.97097	0.0119373	standard
3.98351	0.0520191	standard
3.99597	0.101363	standard
4.00843	0.101173	standard
4.02089	0.0521023	standard
4.03335	0.0119589	standard
6.886	0.313325	standard
6.91407	0.312969	standard
1.25235	0.465556	standard
1.26283	0.46584	standard
2.19678	0.945749	standard
2.20525	1.0007	standard
2.21458	0.109876	standard
2.2289	0.0909868	standard
2.23921	0.0867863	standard
2.57319	0.0831736	standard
2.58349	0.0841514	standard
2.59769	0.0740172	standard
2.60799	0.0730644	standard
3.97622	0.0116308	standard
3.98658	0.0506526	standard
3.99696	0.0982199	standard
4.00737	0.098318	standard
4.01776	0.050542	standard
4.0282	0.0116027	standard
6.886	0.303918	standard
6.91407	0.30365	standard
1.25312	0.483074	standard
1.26206	0.482849	standard
2.19678	0.970592	standard
2.20532	1.00014	standard
2.21576	0.0998682	standard
2.22801	0.0921232	standard
2.23683	0.088793	standard
2.57557	0.0855806	standard
2.58439	0.0865145	standard
2.59659	0.0775143	standard
2.60541	0.0765355	standard
3.97988	0.0120572	standard
3.98876	0.0524555	standard
3.99772	0.102133	standard
4.0066	0.102133	standard
4.0155	0.0525629	standard
4.02444	0.0120409	standard
6.886	0.314499	standard
6.91407	0.314479	standard
1.25342	0.492118	standard
1.26176	0.491501	standard
2.19678	0.983985	standard
2.20531	1.00001	standard
2.21627	0.0976779	standard
2.22762	0.0930101	standard
2.23584	0.0898879	standard
2.57656	0.0869547	standard
2.58479	0.0878375	standard
2.5961	0.0793272	standard
2.60442	0.0783375	standard
3.98137	0.0122822	standard
3.98965	0.0534181	standard
3.998	0.10398	standard
4.0063	0.103842	standard
4.01461	0.0535268	standard
4.02296	0.0122618	standard
6.886	0.320547	standard
6.91407	0.320476	standard
1.25371	0.497344	standard
1.26154	0.497568	standard
2.19678	0.992205	standard
2.2053	1.0	standard
2.21668	0.0958045	standard
2.22732	0.09313	standard
2.23505	0.0901447	standard
2.57735	0.0873787	standard
2.58508	0.0884734	standard
2.5957	0.0801132	standard
2.60353	0.0793304	standard
3.98265	0.0124152	standard
3.99043	0.0540337	standard
3.99823	0.104681	standard
4.00604	0.105025	standard
4.01381	0.0541131	standard
4.02167	0.0123859	standard
6.886	0.324048	standard
6.91407	0.324149	standard
1.25411	0.502321	standard
1.26104	0.502263	standard
2.19677	0.996966	standard
2.2053	1.0	standard
2.2102	0.133595	standard
2.21729	0.0930046	standard
2.22673	0.092609	standard
2.23366	0.0899334	standard
2.57874	0.0876536	standard
2.58568	0.0886584	standard
2.59511	0.0814413	standard
2.60204	0.0806105	standard
3.98483	0.0125465	standard
3.99172	0.0545678	standard
3.99869	0.105756	standard
4.00561	0.105989	standard
4.01253	0.0546243	standard
4.01949	0.012516	standard
6.886	0.32687	standard
6.91407	0.327202	standard
1.25431	0.503663	standard
1.26092	0.503422	standard
2.19677	0.999153	standard
2.2053	1.0	standard
2.21097	0.118108	standard
2.21759	0.0919069	standard
2.22653	0.092347	standard
2.23307	0.0901894	standard
2.57934	0.0877666	standard
2.58588	0.0888574	standard
2.59481	0.0821923	standard
2.60135	0.0813836	standard
3.98572	0.0125834	standard
3.99227	0.0548342	standard
3.99884	0.106243	standard
4.00541	0.105881	standard
4.01201	0.0547713	standard
4.0185	0.0126096	standard
6.886	0.327934	standard
6.91407	0.328142	standard
1.25451	0.504755	standard
1.26075	0.504542	standard
2.19677	0.998331	standard
2.2053	1.0	standard
2.2116	0.110048	standard
2.21779	0.0911795	standard
2.22633	0.091921	standard
2.23247	0.0898164	standard
2.57993	0.0877857	standard
2.58608	0.0887495	standard
2.59461	0.0824293	standard
2.60075	0.0816416	standard
3.98652	0.0125741	standard
3.99277	0.054722	standard
3.99901	0.106199	standard
4.00524	0.106744	standard
4.01152	0.054659	standard
4.01771	0.0126035	standard
6.886	0.328715	standard
6.91407	0.328253	standard
1.2552	0.507384	standard
1.26005	0.507888	standard
2.19677	0.997863	standard
2.2053	1.0	standard
2.21403	0.0927392	standard
2.21889	0.0889527	standard
2.22544	0.0899592	standard
2.23019	0.0883541	standard
2.58221	0.0864915	standard
2.58707	0.0877643	standard
2.59352	0.0844733	standard
2.59837	0.0836495	standard
3.99008	0.012636	standard
3.99493	0.0553296	standard
3.99971	0.107185	standard
4.00451	0.106983	standard
4.00934	0.0549013	standard
4.01414	0.0126532	standard
6.886	0.329765	standard
6.91407	0.330275	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

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4,7,8-Trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help