3-Morpholin-4-ylaniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02301
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H14N2O/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7,11H2
	Note 1	17,18,19,20?21,22,23,24

Sample description:

Compound	Type	Concentration
3-Morpholin-4-ylaniline	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	24	25
14	7.188	8.744	8.744	0	0	0	0	0	0	0	0	0
15	0	6.58	1.454	0	0	0	0	0	0	0	0	1.488
16	0	0	6.5	0	0	0	0	0	0	0	0	1.8
17	0	0	0	3.885	-14.0	0	0	4.961	4.961	0	0	0
18	0	0	0	0	3.885	0	0	4.961	4.961	0	0	0
19	0	0	0	0	0	3.885	-14.0	0	0	4.961	4.961	0
20	0	0	0	0	0	0	3.885	0	0	4.961	4.961	0
21	0	0	0	0	0	0	0	3.14	-14.0	0	0	0
22	0	0	0	0	0	0	0	0	3.14	0	0	0
23	0	0	0	0	0	0	0	0	0	3.14	-14.0	0
24	0	0	0	0	0	0	0	0	0	0	3.14	0
25	0	0	0	0	0	0	0	0	0	0	0	6.55

Spectra

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

PPM	Amplitude	Peak Type
3.13167	0.584249	standard
3.13959	1.00016	standard
3.14739	0.587343	standard
3.87681	0.586056	standard
3.88468	1.00012	standard
3.89248	0.586929	standard
6.49307	0.277207	standard
6.50766	0.287995	standard
6.54979	0.556006	standard
6.57238	0.295939	standard
6.58697	0.306213	standard
7.1732	0.237451	standard
7.18773	0.447621	standard
7.2023	0.217818	standard
3.02513	0.493245	standard
3.13205	1.0	standard
3.24668	0.779261	standard
3.7775	0.779366	standard
3.89219	0.999126	standard
3.99914	0.492586	standard
6.37855	0.263001	standard
6.44909	0.352605	standard
6.58023	0.997457	standard
6.64073	0.67468	standard
7.0045	0.362841	standard
7.14126	0.126913	standard
7.21558	0.255955	standard
7.44021	0.0926111	standard
3.05987	0.508113	standard
3.13572	0.988999	standard
3.21371	0.692366	standard
3.81055	0.691655	standard
3.88855	0.988505	standard
3.9644	0.507875	standard
6.42074	0.258913	standard
6.44793	0.257482	standard
6.56311	1.0	standard
6.62511	0.444912	standard
7.05783	0.270222	standard
7.12965	0.0699391	standard
7.1998	0.284423	standard
7.34822	0.108471	standard
3.07961	0.495448	standard
3.13734	0.938566	standard
3.19609	0.625895	standard
3.82811	0.625858	standard
3.8869	0.939151	standard
3.9446	0.495727	standard
6.44148	0.245922	standard
6.45964	0.221284	standard
6.54142	0.919633	standard
6.55514	1.0	standard
6.61584	0.347374	standard
6.62875	0.34204	standard
7.08872	0.237979	standard
7.19265	0.270748	standard
7.30322	0.123359	standard
3.08632	0.491764	standard
3.13781	0.921875	standard
3.19012	0.604786	standard
3.83415	0.604848	standard
3.88645	0.921894	standard
3.93794	0.491718	standard
6.44832	0.242667	standard
6.464	0.212805	standard
6.54114	0.952611	standard
6.55235	1.0	standard
6.61256	0.320412	standard
6.62459	0.32871	standard
7.09858	0.233646	standard
7.1922	0.273284	standard
7.28968	0.13307	standard
3.09168	0.487358	standard
3.13814	0.905471	standard
3.18528	0.586978	standard
3.83898	0.5872	standard
3.8861	0.906462	standard
3.93254	0.48765	standard
6.45376	0.24032	standard
6.4676	0.206382	standard
6.53964	0.959684	standard
6.54967	1.0	standard
6.60981	0.299959	standard
6.62073	0.318278	standard
7.10634	0.226404	standard
7.19217	0.279851	standard
7.27942	0.141352	standard
3.11578	0.562113	standard
3.13925	0.999814	standard
3.16286	0.612529	standard
3.8614	0.613015	standard
3.88501	1.0	standard
3.90843	0.562797	standard
6.47783	0.269915	standard
6.52156	0.334301	standard
6.5281	0.321192	standard
6.55024	0.807202	standard
6.60101	0.325023	standard
7.14616	0.242488	standard
7.1891	0.413242	standard
7.2319	0.185377	standard
3.12374	0.577889	standard
3.13945	0.999534	standard
3.15513	0.595385	standard
3.86909	0.594227	standard
3.88479	1.00002	standard
3.90047	0.578816	standard
6.48553	0.272405	standard
6.51458	0.301597	standard
6.54965	0.593583	standard
6.56476	0.335782	standard
6.59408	0.31544	standard
7.15932	0.246122	standard
7.18825	0.443291	standard
7.21718	0.207137	standard
3.12778	0.582576	standard
3.13954	0.999222	standard
3.15131	0.588836	standard
3.87295	0.588637	standard
3.88472	1.0	standard
3.89648	0.582829	standard
6.48929	0.27384	standard
6.51115	0.29389	standard
6.54972	0.56779	standard
6.56872	0.30334	standard
6.59049	0.310661	standard
7.16616	0.242102	standard
7.18798	0.446111	standard
7.20974	0.212474	standard
3.13013	0.585614	standard
3.13954	0.999233	standard
3.14895	0.585577	standard
3.87526	0.585643	standard
3.88467	1.00013	standard
3.89409	0.585668	standard
6.49155	0.276241	standard
6.50901	0.291287	standard
6.54975	0.562382	standard
6.57093	0.295987	standard
6.5884	0.306128	standard
7.17038	0.239397	standard
7.18783	0.44697	standard
7.20528	0.215724	standard
3.13167	0.584059	standard
3.13959	0.999936	standard
3.14739	0.586951	standard
3.87681	0.585606	standard
3.88468	1.00017	standard
3.89248	0.586715	standard
6.49307	0.277112	standard
6.50766	0.287896	standard
6.54979	0.555814	standard
6.57238	0.295836	standard
6.58697	0.306107	standard
7.1732	0.237368	standard
7.18773	0.447464	standard
7.2023	0.217741	standard
3.13285	0.586363	standard
3.13959	1.00024	standard
3.14632	0.586151	standard
3.87789	0.584445	standard
3.88468	0.999984	standard
3.89135	0.587942	standard
6.4941	0.281809	standard
6.50659	0.282349	standard
6.54981	0.555438	standard
6.57344	0.295515	standard
6.58594	0.305168	standard
7.17524	0.232217	standard
7.18773	0.447872	standard
7.20017	0.222984	standard
3.13327	0.584776	standard
3.13959	0.999742	standard
3.14584	0.586666	standard
3.87837	0.585476	standard
3.88465	1.00007	standard
3.89094	0.585776	standard
6.49454	0.282951	standard
6.50619	0.282869	standard
6.54984	0.557024	standard
6.57389	0.300858	standard
6.58554	0.297022	standard
7.17603	0.227532	standard
7.18773	0.447985	standard
7.19933	0.227627	standard
3.1337	0.585741	standard
3.13959	0.998917	standard
3.14547	0.585721	standard
3.87874	0.585552	standard
3.88463	1.0	standard
3.89051	0.585778	standard
6.49495	0.282919	standard
6.50585	0.283256	standard
6.54984	0.553933	standard
6.57423	0.299752	standard
6.58514	0.298385	standard
7.17677	0.227105	standard
7.18768	0.447002	standard
7.19864	0.227405	standard
3.13436	0.585934	standard
3.13959	0.999734	standard
3.14481	0.585899	standard
3.8794	0.585507	standard
3.88463	1.0	standard
3.88985	0.585927	standard
6.49553	0.28384	standard
6.50524	0.282233	standard
6.54982	0.551752	standard
6.57483	0.299071	standard
6.58455	0.297614	standard
7.17796	0.22682	standard
7.18763	0.447228	standard
7.19735	0.227209	standard
3.13465	0.586654	standard
3.13959	1.00045	standard
3.14453	0.586899	standard
3.87969	0.586248	standard
3.88462	0.999552	standard
3.88962	0.583896	standard
6.49583	0.281138	standard
6.50499	0.284882	standard
6.5498	0.553418	standard
6.57516	0.298407	standard
6.58431	0.300097	standard
7.17846	0.226605	standard
7.18763	0.446911	standard
7.19685	0.227042	standard
3.13488	0.584986	standard
3.13959	0.998368	standard
3.14429	0.585369	standard
3.87992	0.585433	standard
3.88463	1.0	standard
3.88933	0.585321	standard
6.49601	0.278739	standard
6.50479	0.282645	standard
6.5498	0.55445	standard
6.57535	0.297034	standard
6.58407	0.2963	standard
7.1789	0.227485	standard
7.18763	0.447713	standard
7.19635	0.227485	standard
3.13596	0.582614	standard
3.13964	0.999997	standard
3.1432	0.589396	standard
3.881	0.585601	standard
3.88463	1.0	standard
3.88825	0.585175	standard
6.49706	0.280767	standard
6.5038	0.280891	standard
6.54986	0.555989	standard
6.57633	0.297368	standard
6.58308	0.300995	standard
7.18089	0.227635	standard
7.18763	0.448104	standard
7.19437	0.227635	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:

3-Morpholin-4-ylaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help