Epinephrine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01486
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
(-)-Epinephrine	Solute	SaturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	20	21	22	19	17	18
14	2.755	-12.5	-12.5	0	0	0	0	0	0
15	0	2.755	-12.5	0	0	0	0	0	0
16	0	0	2.755	0	0	0	0	0	0
20	0	0	0	3.26	-12.616	2.807	0	0	0
21	0	0	0	0	3.268	10.389	0	0	0
22	0	0	0	0	0	4.928	0	0	0
19	0	0	0	0	0	0	6.953	2.239	0
17	0	0	0	0	0	0	0	6.857	8.042
18	0	0	0	0	0	0	0	0	6.937

Spectra

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

PPM	Amplitude	Peak Type
2.7546	1.0	standard
3.24325	0.0210804	standard
3.25738	0.341307	standard
3.26838	0.19006	standard
3.27271	0.185012	standard
3.29811	0.01537	standard
4.90109	0.00846302	standard
4.91529	0.0877988	standard
4.9263	0.0945078	standard
4.93062	0.0945099	standard
4.94164	0.0877979	standard
4.95593	0.008433	standard
6.84609	0.0789313	standard
6.85029	0.0853164	standard
6.86214	0.116077	standard
6.86634	0.123245	standard
6.9297	0.2039	standard
6.94594	0.171777	standard
6.95051	0.223151	standard
6.95477	0.196549	standard
2.7546	1.0	standard
3.17718	0.262147	standard
3.34058	0.351199	standard
3.65863	0.0100051	standard
4.61102	0.0145161	standard
4.77534	0.104337	standard
4.93922	0.14725	standard
5.10334	0.072632	standard
5.26713	0.00791212	standard
6.70008	0.0206341	standard
6.90929	0.648525	standard
2.7546	1.0	standard
3.20689	0.28614	standard
3.31644	0.3315	standard
3.52998	0.00917112	standard
4.71432	0.012514	standard
4.82362	0.098259	standard
4.93326	0.155009	standard
5.04291	0.0775681	standard
5.15198	0.00848713	standard
6.76038	0.0267591	standard
6.90439	0.497953	standard
7.04019	0.0393991	standard
2.7546	1.0	standard
3.06182	0.00609812	standard
3.22162	0.299714	standard
3.30387	0.316761	standard
3.46492	0.00910425	standard
4.76694	0.0115871	standard
4.84889	0.0943324	standard
4.93118	0.156087	standard
5.01347	0.0802911	standard
5.09534	0.00874112	standard
6.77298	0.0296741	standard
6.79021	0.03346	standard
6.91087	0.383847	standard
6.94244	0.286888	standard
7.01108	0.05469	standard
2.7546	1.0	standard
3.22642	0.305755	standard
3.2995	0.311116	standard
3.4429	0.00909025	standard
4.78459	0.0113653	standard
4.85741	0.0935049	standard
4.93059	0.155427	standard
5.00377	0.0821144	standard
5.0766	0.00898625	standard
6.7833	0.0324882	standard
6.79966	0.0367355	standard
6.89138	0.280591	standard
6.91258	0.352563	standard
6.94376	0.273163	standard
7.00128	0.0629251	standard
2.7546	1.0	standard
3.10378	0.00489613	standard
3.23027	0.308531	standard
3.29608	0.305471	standard
3.42534	0.00911612	standard
4.79868	0.0111871	standard
4.86425	0.0928314	standard
4.93019	0.154254	standard
4.99604	0.0825818	standard
5.06152	0.00933913	standard
6.79153	0.0352473	standard
6.807	0.0399104	standard
6.87418	0.180154	standard
6.88883	0.249884	standard
6.91382	0.331478	standard
6.94459	0.262787	standard
6.99356	0.0714064	standard
2.7546	1.0	standard
3.21564	0.0164561	standard
3.24732	0.329733	standard
3.28013	0.260422	standard
3.34591	0.0101813	standard
4.86277	0.00983833	standard
4.89586	0.0900812	standard
4.92885	0.134635	standard
4.96186	0.0851704	standard
4.99495	0.00946922	standard
6.82713	0.0562396	standard
6.83656	0.0618403	standard
6.86779	0.135789	standard
6.87697	0.16319	standard
6.92173	0.254738	standard
6.94814	0.235108	standard
6.95797	0.2373	standard
2.7546	1.0	standard
3.23099	0.017867	standard
3.25297	0.337484	standard
3.27323	0.225585	standard
3.27655	0.223946	standard
3.3193	0.0118769	standard
4.8842	0.00943828	standard
4.90666	0.0892249	standard
4.9272	0.113387	standard
4.9299	0.112291	standard
4.95056	0.0858169	standard
4.97302	0.00933528	standard
6.83798	0.0670179	standard
6.84487	0.0733279	standard
6.86469	0.123292	standard
6.8715	0.140937	standard
6.92575	0.227148	standard
6.95043	0.282803	standard
2.7546	1.0	standard
3.23859	0.0193973	standard
3.25574	0.341108	standard
3.27011	0.202337	standard
3.27424	0.198536	standard
3.30603	0.0133606	standard
4.89477	0.008952	standard
4.91201	0.0876681	standard
4.92656	0.0998619	standard
4.93057	0.0998821	standard
4.94501	0.0877133	standard
4.96226	0.0089568	standard
6.84317	0.0747542	standard
6.84828	0.0815236	standard
6.86318	0.119313	standard
6.86839	0.129402	standard
6.92812	0.212897	standard
6.94947	0.29662	standard
6.9552	0.204026	standard
2.7546	1.0	standard
3.24325	0.0210787	standard
3.25738	0.341301	standard
3.26838	0.190035	standard
3.27271	0.184991	standard
3.29811	0.015372	standard
4.90109	0.00846004	standard
4.91529	0.0877958	standard
4.9263	0.0944987	standard
4.93062	0.0945007	standard
4.94164	0.0877949	standard
4.95593	0.00843102	standard
6.84609	0.0789286	standard
6.85029	0.0853134	standard
6.86214	0.116061	standard
6.86634	0.123227	standard
6.9297	0.203887	standard
6.94594	0.171765	standard
6.95051	0.223125	standard
6.95477	0.19653	standard
2.7546	1.0	standard
3.24627	0.0226772	standard
3.25852	0.340649	standard
3.26723	0.181729	standard
3.27168	0.175275	standard
3.29276	0.0174506	standard
4.90514	0.00788041	standard
4.91747	0.0878973	standard
4.92634	0.0919146	standard
4.93068	0.0919593	standard
4.93946	0.0879747	standard
4.95179	0.00788741	standard
6.84805	0.0825915	standard
6.85149	0.0881018	standard
6.86143	0.11412	standard
6.86487	0.119424	standard
6.93079	0.198744	standard
6.94426	0.156356	standard
6.9509	0.210046	standard
6.95441	0.194368	standard
2.7546	1.0	standard
3.24842	0.0243336	standard
3.25931	0.336483	standard
3.26641	0.175725	standard
3.27102	0.167721	standard
3.2891	0.0195103	standard
4.908	0.00728392	standard
4.91905	0.0881634	standard
4.92631	0.0905969	standard
4.93061	0.0905989	standard
4.93787	0.0881644	standard
4.94882	0.00731774	standard
6.84942	0.0848168	standard
6.8524	0.0899838	standard
6.8608	0.111519	standard
6.8639	0.11563	standard
6.93163	0.194763	standard
6.94309	0.153389	standard
6.95115	0.205654	standard
6.95413	0.193959	standard
2.7546	1.0	standard
3.2493	0.0251994	standard
3.25961	0.335011	standard
3.2661	0.173444	standard
3.27073	0.164805	standard
3.28761	0.0205271	standard
4.90919	0.00700556	standard
4.91965	0.0882009	standard
4.9263	0.0899676	standard
4.93062	0.0899696	standard
4.93728	0.0882009	standard
4.94774	0.00700467	standard
6.8499	0.0858183	standard
6.8527	0.0904249	standard
6.8606	0.11153	standard
6.8634	0.115195	standard
6.93193	0.19296	standard
6.94264	0.1541	standard
6.95125	0.20393	standard
6.95404	0.194438	standard
2.7546	1.0	standard
3.24412	0.00578045	standard
3.25008	0.0261069	standard
3.25991	0.325287	standard
3.2658	0.171666	standard
3.27044	0.162157	standard
3.28622	0.0215571	standard
4.91017	0.00668485	standard
4.92024	0.0882328	standard
4.9263	0.0894733	standard
4.93063	0.0894753	standard
4.93668	0.0882328	standard
4.94675	0.00668485	standard
6.85039	0.0866222	standard
6.853	0.0910895	standard
6.8604	0.111117	standard
6.86301	0.113955	standard
6.93223	0.191167	standard
6.94224	0.153954	standard
6.95135	0.20257	standard
6.95395	0.194417	standard
2.7546	1.0	standard
3.2462	0.00723376	standard
3.25126	0.0277508	standard
3.26036	0.31366	standard
3.26529	0.168773	standard
3.27005	0.157399	standard
3.28414	0.0235479	standard
4.91175	0.00608708	standard
4.92113	0.0883226	standard
4.92639	0.0892778	standard
4.93053	0.0892788	standard
4.93579	0.0883226	standard
4.94517	0.00608641	standard
6.85117	0.0881771	standard
6.85351	0.0921579	standard
6.86009	0.109891	standard
6.86242	0.112213	standard
6.93272	0.188589	standard
6.94165	0.15455	standard
6.95154	0.200952	standard
6.95386	0.194219	standard
2.7546	1.0	standard
3.24696	0.00793909	standard
3.25185	0.0287059	standard
3.26056	0.294281	standard
3.26499	0.168306	standard
3.26996	0.155013	standard
3.28315	0.0245749	standard
4.91245	0.00580938	standard
4.92153	0.0885016	standard
4.92639	0.0891681	standard
4.93054	0.0891691	standard
4.93539	0.0885016	standard
4.94448	0.00580938	standard
6.85146	0.0884404	standard
6.85371	0.0921355	standard
6.85989	0.109146	standard
6.86213	0.111236	standard
6.93292	0.187596	standard
6.94135	0.155048	standard
6.95153	0.199564	standard
6.95377	0.19349	standard
2.7546	1.0	standard
3.24774	0.00882057	standard
3.25224	0.0294579	standard
3.26076	0.289752	standard
3.26479	0.168205	standard
3.26976	0.153409	standard
3.28236	0.0255528	standard
4.91304	0.00554812	standard
4.92183	0.0886113	standard
4.92638	0.0892509	standard
4.93044	0.0892519	standard
4.935	0.0886103	standard
4.94389	0.00551413	standard
6.85176	0.0887812	standard
6.85391	0.0924055	standard
6.85978	0.108471	standard
6.86194	0.110081	standard
6.93312	0.186704	standard
6.94115	0.15553	standard
6.95164	0.200617	standard
6.95367	0.195298	standard
2.7546	1.0	standard
3.2491	0.0107196	standard
3.25302	0.0311413	standard
3.26115	0.257869	standard
3.26448	0.168022	standard
3.26946	0.150283	standard
3.28097	0.0274497	standard
4.91403	0.00500336	standard
4.92242	0.0886912	standard
4.92648	0.0891903	standard
4.93044	0.0893551	standard
4.9344	0.0888997	standard
4.9429	0.00498004	standard
6.85224	0.0898523	standard
6.85422	0.092774	standard
6.85958	0.109264	standard
6.86144	0.110313	standard
6.93342	0.184971	standard
6.94075	0.156302	standard
6.95173	0.199681	standard
6.95358	0.195775	standard
2.7546	1.0	standard
3.25106	0.0147658	standard
3.25431	0.0345756	standard
3.26083	0.199842	standard
3.26221	0.214787	standard
3.26384	0.177469	standard
3.26917	0.144706	standard
3.27889	0.0310756	standard
4.91541	0.00400862	standard
4.92341	0.0893238	standard
4.92657	0.0897193	standard
4.93035	0.0897203	standard
4.93351	0.0893248	standard
4.94142	0.00403986	standard
6.85303	0.0928381	standard
6.85461	0.0943561	standard
6.85917	0.107478	standard
6.86086	0.106146	standard
6.93401	0.182511	standard
6.94016	0.157881	standard
6.95181	0.19438	standard
6.9535	0.194165	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Epinephrine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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