N-acetyl-D-Phenyl-alanine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01946
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
	Note 1	21?22
	Note 2	19?20

Sample description:

Compound	Type	Concentration
N-acetyl-D-Phenyl alanine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	16	17	18	26	24	25	22	20	19	21	23
16	1.901	-14.9	-14.9	0	0	0	0	0	0	0	0
17	0	1.901	-14.9	0	0	0	0	0	0	0	0
18	0	0	1.901	0	0	0	0	0	0	0	0
26	0	0	0	4.431	8.553	4.461	0	0	0	0	0
24	0	0	0	0	2.905	-13.997	0	0	0	0	0
25	0	0	0	0	0	3.179	0	0	0	0	0
22	0	0	0	0	0	0	7.271	6.974	0	0	0
20	0	0	0	0	0	0	0	7.354	8.825	0	0
19	0	0	0	0	0	0	0	0	7.289	8.825	0
21	0	0	0	0	0	0	0	0	0	7.354	6.974
23	0	0	0	0	0	0	0	0	0	0	7.271

Spectra

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

PPM	Amplitude	Peak Type
1.90149	1.0	standard
2.88215	0.0766303	standard
2.89922	0.0792267	standard
2.91011	0.0957861	standard
2.92718	0.0936703	standard
3.16118	0.0967305	standard
3.17007	0.0975454	standard
3.18915	0.0800193	standard
3.19804	0.0790359	standard
4.41817	0.0889056	standard
4.42708	0.0932018	standard
4.4352	0.0931978	standard
4.44411	0.0889546	standard
7.26367	0.255337	standard
7.26964	0.106556	standard
7.27732	0.353689	standard
7.28667	0.130907	standard
7.3039	0.139732	standard
7.3406	0.237679	standard
7.35488	0.214308	standard
7.37152	0.0932892	standard
1.90149	0.743294	standard
2.53802	0.0162651	standard
2.74006	0.0175481	standard
2.88693	0.100116	standard
3.02757	0.124118	standard
3.08784	0.161871	standard
3.14742	0.148751	standard
3.37416	0.0203501	standard
3.49725	0.0130531	standard
4.27919	0.081004	standard
4.40272	0.0732712	standard
4.4792	0.0669424	standard
4.60288	0.0528764	standard
7.3084	1.0	standard
1.90149	0.922628	standard
2.67424	0.029091	standard
2.81138	0.0321071	standard
2.90719	0.11755	standard
3.04784	0.19796	standard
3.14401	0.148373	standard
3.29739	0.0341011	standard
3.37697	0.027719	standard
4.32744	0.0941137	standard
4.40714	0.089817	standard
4.46377	0.083887	standard
4.54361	0.07068	standard
7.31001	1.0	standard
1.90149	1.0	standard
2.73858	0.0397836	standard
2.84277	0.044195	standard
2.9133	0.121788	standard
3.01739	0.146697	standard
3.08731	0.131432	standard
3.14568	0.144994	standard
3.26216	0.0450892	standard
3.3204	0.0401066	standard
4.35241	0.0983334	standard
4.41092	0.09671	standard
4.45618	0.0915177	standard
4.5147	0.0798498	standard
7.13104	0.0115461	standard
7.21853	0.0744311	standard
7.31394	0.831443	standard
7.50894	0.0111721	standard
1.90149	1.0	standard
2.75929	0.0432184	standard
2.85226	0.0473394	standard
2.91459	0.119122	standard
3.00753	0.13909	standard
3.09559	0.126186	standard
3.14698	0.139484	standard
3.25096	0.0484424	standard
3.30237	0.0442673	standard
4.36093	0.0972622	standard
4.41248	0.0961651	standard
4.45363	0.0914745	standard
4.50519	0.0800509	standard
7.22438	0.0817763	standard
7.31716	0.735072	standard
7.49129	0.0138331	standard
1.90149	1.0	standard
2.77545	0.0462533	standard
2.85946	0.0510213	standard
2.91538	0.117166	standard
2.99928	0.133579	standard
3.10253	0.122887	standard
3.14848	0.134362	standard
3.24234	0.0513953	standard
3.2883	0.0478831	standard
4.36777	0.0964261	standard
4.41386	0.0959516	standard
4.45147	0.091428	standard
4.49757	0.0815164	standard
7.22993	0.0897455	standard
7.29417	0.513293	standard
7.31924	0.667384	standard
7.42374	0.0283311	standard
7.47542	0.0154271	standard
1.90149	1.0	standard
2.84447	0.0641483	standard
2.88705	0.0675672	standard
2.91447	0.105336	standard
2.95693	0.108422	standard
3.13701	0.108772	standard
3.15943	0.111154	standard
3.20702	0.0680032	standard
3.22944	0.0657707	standard
4.39906	0.0905064	standard
4.42155	0.0940723	standard
4.44143	0.091876	standard
4.46391	0.0879019	standard
7.25305	0.161948	standard
7.2839	0.401088	standard
7.31666	0.244506	standard
7.32777	0.337348	standard
7.35873	0.154044	standard
7.39283	0.0376121	standard
7.40681	0.0324191	standard
1.90149	1.0	standard
2.86579	0.0712763	standard
2.89427	0.0736785	standard
2.91239	0.101046	standard
2.94086	0.0994913	standard
3.15009	0.102288	standard
3.165	0.103404	standard
3.19679	0.0745276	standard
3.21161	0.0731686	standard
4.40966	0.0889587	standard
4.42451	0.0932359	standard
4.43797	0.0931791	standard
4.45292	0.088856	standard
7.25965	0.202748	standard
7.28083	0.379866	standard
7.31035	0.17067	standard
7.33417	0.256591	standard
7.35527	0.170264	standard
7.3846	0.0552454	standard
1.90149	1.0	standard
2.8761	0.0746373	standard
2.89744	0.0771608	standard
2.9111	0.0978169	standard
2.93243	0.0959553	standard
3.15692	0.0988755	standard
3.16808	0.0997895	standard
3.19193	0.0779468	standard
3.20309	0.0768716	standard
4.41491	0.0889601	standard
4.42609	0.0931777	standard
4.43629	0.0932306	standard
4.44738	0.0890378	standard
7.26167	0.230711	standard
7.27868	0.357872	standard
7.30664	0.15162	standard
7.33802	0.249529	standard
7.35542	0.194187	standard
7.37621	0.0762055	standard
1.90149	1.0	standard
2.88215	0.0766343	standard
2.89922	0.0792266	standard
2.91011	0.0957881	standard
2.92718	0.0934933	standard
3.16118	0.0967334	standard
3.17007	0.0975394	standard
3.18915	0.0800152	standard
3.19804	0.0788959	standard
4.41817	0.0887446	standard
4.42708	0.0931918	standard
4.4352	0.0931988	standard
4.44411	0.0889506	standard
7.26367	0.255273	standard
7.26964	0.106504	standard
7.27732	0.353567	standard
7.28667	0.130858	standard
7.3039	0.139678	standard
7.3406	0.237589	standard
7.35488	0.21425	standard
7.37152	0.0932692	standard
1.90149	1.0	standard
2.88612	0.0778503	standard
2.90041	0.0806526	standard
2.90942	0.0944333	standard
2.9237	0.0922573	standard
3.16405	0.0952604	standard
3.17146	0.0960503	standard
3.18736	0.0812855	standard
3.19477	0.08056	standard
4.42035	0.0889495	standard
4.42778	0.093086	standard
4.43451	0.0932059	standard
4.44193	0.0889535	standard
7.26501	0.272081	standard
7.2764	0.363243	standard
7.28741	0.130019	standard
7.30182	0.129936	standard
7.34254	0.226772	standard
7.35442	0.215253	standard
7.36855	0.105523	standard
1.90149	1.0	standard
2.8889	0.0789713	standard
2.9012	0.0816455	standard
2.90892	0.0935083	standard
2.92113	0.0909714	standard
3.16613	0.0943055	standard
3.17245	0.0950264	standard
3.18607	0.0823601	standard
3.19249	0.0813247	standard
4.42184	0.0887348	standard
4.42817	0.0931315	standard
4.43401	0.0930458	standard
4.44045	0.0888409	standard
7.26595	0.282122	standard
7.27571	0.406005	standard
7.28782	0.133494	standard
7.30024	0.123304	standard
7.34407	0.219869	standard
7.35417	0.212916	standard
7.36639	0.115502	standard
1.90149	1.0	standard
2.89009	0.0793853	standard
2.9015	0.0820394	standard
2.90873	0.0930973	standard
2.92013	0.0906083	standard
3.16693	0.0938442	standard
3.17285	0.0945661	standard
3.18557	0.0828436	standard
3.1915	0.0818772	standard
4.42243	0.0887516	standard
4.42837	0.0931246	standard
4.43381	0.0931276	standard
4.43975	0.0889406	standard
7.26628	0.286817	standard
7.27559	0.395893	standard
7.28803	0.135303	standard
7.2996	0.120837	standard
7.34465	0.216636	standard
7.35414	0.215274	standard
7.36556	0.119671	standard
1.90149	1.0	standard
2.89108	0.0797733	standard
2.9017	0.0823742	standard
2.90853	0.0927423	standard
2.91924	0.0904303	standard
3.16772	0.0935465	standard
3.17325	0.0942533	standard
3.18517	0.0832639	standard
3.1907	0.0824515	standard
4.42302	0.0889829	standard
4.42857	0.0932858	standard
4.43361	0.0931713	standard
4.43926	0.0888568	standard
7.26663	0.289471	standard
7.27528	0.37118	standard
7.28813	0.137632	standard
7.29901	0.118527	standard
7.34521	0.212911	standard
7.3541	0.21371	standard
7.35565	0.192118	standard
7.36481	0.122633	standard
1.90149	1.0	standard
2.89266	0.0803163	standard
2.90219	0.0829513	standard
2.90823	0.0921834	standard
2.91775	0.0898393	standard
3.16891	0.0928851	standard
3.17385	0.093571	standard
3.18448	0.0838048	standard
3.18942	0.0830442	standard
4.42392	0.0889366	standard
4.42887	0.0931035	standard
4.43342	0.0931035	standard
4.43837	0.0889366	standard
7.26714	0.295511	standard
7.27482	0.357848	standard
7.27838	0.0981948	standard
7.28832	0.140473	standard
7.29802	0.113634	standard
7.34615	0.209815	standard
7.35404	0.21345	standard
7.35555	0.192933	standard
7.36361	0.129408	standard
1.90149	1.0	standard
2.89336	0.0805753	standard
2.90239	0.0831972	standard
2.90813	0.0919673	standard
2.91706	0.0896334	standard
3.1694	0.0925415	standard
3.17414	0.0932344	standard
3.18418	0.0841352	standard
3.18882	0.0833838	standard
4.42431	0.0890412	standard
4.42896	0.0932987	standard
4.43322	0.0931663	standard
4.43797	0.0888558	standard
7.26735	0.298462	standard
7.27464	0.355409	standard
7.27905	0.0867999	standard
7.28831	0.143473	standard
7.29755	0.112291	standard
7.34658	0.209334	standard
7.35398	0.213078	standard
7.35554	0.19419	standard
7.36306	0.130387	standard
1.90149	1.0	standard
2.89395	0.0807963	standard
2.90249	0.0834182	standard
2.90793	0.0917244	standard
2.91647	0.0893703	standard
3.1699	0.0923942	standard
3.17434	0.093083	standard
3.18388	0.0842919	standard
3.18833	0.0835434	standard
4.42461	0.0889497	standard
4.42906	0.0931998	standard
4.43312	0.0931928	standard
4.43758	0.0889497	standard
7.26754	0.301413	standard
7.27447	0.35613	standard
7.27961	0.0810596	standard
7.28842	0.145112	standard
7.29718	0.110655	standard
7.34688	0.206258	standard
7.35399	0.215165	standard
7.35544	0.194824	standard
7.36264	0.132637	standard
1.90149	1.0	standard
2.89504	0.0813903	standard
2.90278	0.0841161	standard
2.90774	0.0910474	standard
2.91547	0.0886513	standard
3.17069	0.091648	standard
3.17474	0.0923268	standard
3.18339	0.0848889	standard
3.18743	0.0842603	standard
4.4252	0.0889406	standard
4.42926	0.0932471	standard
4.43292	0.0932491	standard
4.43698	0.0889406	standard
7.26789	0.305489	standard
7.2742	0.353126	standard
7.28053	0.0761066	standard
7.28851	0.1502	standard
7.29651	0.108156	standard
7.34752	0.203641	standard
7.35398	0.212718	standard
7.35534	0.197862	standard
7.36184	0.137498	standard
1.90149	1.0	standard
2.89663	0.0820413	standard
2.90318	0.0845638	standard
2.90744	0.0904353	standard
2.91399	0.0880914	standard
3.17198	0.0912521	standard
3.17534	0.0919077	standard
3.18269	0.0854887	standard
3.18615	0.08477	standard
4.42609	0.0888701	standard
4.42956	0.0932757	standard
4.43263	0.0932757	standard
4.43609	0.0888701	standard
7.26839	0.311375	standard
7.27373	0.354038	standard
7.28188	0.0732636	standard
7.28865	0.153584	standard
7.29542	0.104963	standard
7.34853	0.198881	standard
7.35399	0.214721	standard
7.35512	0.203805	standard
7.36064	0.141918	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-acetyl-D-Phenyl-alanine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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