4,5-Dihydro-1,3-benzodioxine-6-amine

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02938
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-3H,4-5,9H2
	Note 1	None

Sample description:

Compound	Type	Concentration
4,5-Dihydro-1,3-benzodioxine-6-amine	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

	12	13	14	15	16	17	18
12	6.705	9.117	1.641	0	0	0	0
13	0	6.785	0	0	0	0	0
14	0	0	6.551	0	0	0	0
15	0	0	0	4.889	-14.0	0	0
16	0	0	0	0	4.889	0	0
17	0	0	0	0	0	5.226	-14.0
18	0	0	0	0	0	0	5.226

Spectra

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

PPM	Amplitude	Peak Type
4.88879	0.999999	standard
5.22582	1.0	standard
6.55003	0.324344	standard
6.55217	0.324549	standard
6.69531	0.133726	standard
6.69761	0.13413	standard
6.71061	0.195531	standard
6.71275	0.195301	standard
6.77774	0.298812	standard
6.79296	0.206756	standard
4.8888	0.999847	standard
5.22581	1.0	standard
6.55735	0.387445	standard
6.74611	0.821039	standard
6.98137	0.0239711	standard
4.88879	0.999932	standard
5.22582	1.0	standard
6.55416	0.38394	standard
6.74955	0.668973	standard
6.90311	0.0370373	standard
4.88879	0.999962	standard
5.22582	1.0	standard
6.55487	0.364337	standard
6.61039	0.0757581	standard
6.75588	0.543364	standard
6.87043	0.052186	standard
4.88879	0.99997	standard
5.22582	1.0	standard
6.55504	0.358043	standard
6.62328	0.0686281	standard
6.7388	0.401697	standard
6.75803	0.502527	standard
6.85923	0.05886	standard
4.88879	0.999976	standard
5.22582	1.0	standard
6.55513	0.353984	standard
6.63294	0.0677916	standard
6.72633	0.345319	standard
6.73573	0.361315	standard
6.75958	0.474711	standard
6.85051	0.0672102	standard
4.88879	0.999994	standard
5.22582	1.0	standard
6.54831	0.32078	standard
6.55402	0.336655	standard
6.67295	0.0942991	standard
6.6786	0.086095	standard
6.71864	0.256526	standard
6.72446	0.251511	standard
6.76792	0.377006	standard
6.81347	0.130185	standard
4.88879	0.999997	standard
5.22582	1.0	standard
6.54896	0.318688	standard
6.55324	0.328739	standard
6.68463	0.112226	standard
6.68893	0.107181	standard
6.71514	0.227065	standard
6.71928	0.223239	standard
6.77224	0.341148	standard
6.80258	0.16482	standard
4.88879	0.999998	standard
5.22582	1.0	standard
6.54942	0.320342	standard
6.55271	0.325301	standard
6.6902	0.124471	standard
6.69334	0.121068	standard
6.71303	0.211135	standard
6.71618	0.210533	standard
6.77487	0.320905	standard
6.79757	0.185402	standard
4.88879	0.999999	standard
5.22582	1.0	standard
6.54979	0.323051	standard
6.55237	0.32461	standard
6.69329	0.129577	standard
6.69596	0.129002	standard
6.71154	0.200156	standard
6.7142	0.199458	standard
6.77655	0.307859	standard
6.79475	0.19803	standard
4.88879	0.999999	standard
5.22582	1.0	standard
6.55003	0.32444	standard
6.55217	0.32458	standard
6.69532	0.13364	standard
6.69762	0.13435	standard
6.71061	0.195553	standard
6.71275	0.195363	standard
6.77774	0.298933	standard
6.79296	0.206971	standard
4.88879	0.999999	standard
5.22582	1.0	standard
6.55019	0.325406	standard
6.55201	0.325408	standard
6.69677	0.137801	standard
6.69874	0.138517	standard
6.70976	0.188968	standard
6.71172	0.188574	standard
6.77869	0.292965	standard
6.79167	0.21337	standard
4.88879	1.0	standard
5.22582	1.0	standard
6.55017	0.322419	standard
6.55194	0.322414	standard
6.69736	0.139997	standard
6.69914	0.140901	standard
6.70958	0.191727	standard
6.7112	0.191348	standard
6.77898	0.290303	standard
6.79118	0.215884	standard
4.88879	1.0	standard
5.22582	1.0	standard
6.55024	0.320312	standard
6.55196	0.320312	standard
6.69784	0.140819	standard
6.69956	0.141644	standard
6.70923	0.185823	standard
6.71095	0.185274	standard
6.77938	0.287983	standard
6.79073	0.217932	standard
4.88879	1.0	standard
5.22582	1.0	standard
6.55031	0.318328	standard
6.55189	0.31833	standard
6.6986	0.142274	standard
6.70018	0.143144	standard
6.70883	0.185828	standard
6.71026	0.185304	standard
6.77988	0.284252	standard
6.78999	0.222036	standard
4.88879	1.0	standard
5.22582	1.0	standard
6.55043	0.324651	standard
6.55177	0.324565	standard
6.69901	0.146167	standard
6.70036	0.146802	standard
6.70863	0.184708	standard
6.70997	0.184178	standard
6.78007	0.282319	standard
6.78969	0.223274	standard
4.88879	1.0	standard
5.22582	1.0	standard
6.5504	0.318993	standard
6.5518	0.318989	standard
6.69931	0.147671	standard
6.70056	0.148434	standard
6.70843	0.184635	standard
6.70968	0.184065	standard
6.78037	0.281114	standard
6.78944	0.224496	standard
4.88879	1.0	standard
5.22582	1.0	standard
6.55057	0.319651	standard
6.55163	0.319651	standard
6.70067	0.153323	standard
6.70158	0.154108	standard
6.70758	0.177071	standard
6.70864	0.176325	standard
6.78126	0.274617	standard
6.7883	0.231382	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4,5-Dihydro-1,3-benzodioxine-6-amine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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