N-2-furoyl-glycine-methyl-ester

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00916
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
	Note 1	18?19

Sample description:

Compound	Type	Concentration
N-(2-furoyl)glycine methyl ester	Solute	100mM
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	18	17	19
14	3.78	-11.5	-11.5	0	0	0	0	0
15	0	3.78	-11.5	0	0	0	0	0
16	0	0	3.78	0	0	0	0	0
20	0	0	0	4.177	-12.4	0	0	0
21	0	0	0	0	4.177	0	0	0
18	0	0	0	0	0	7.203	3.402	0.84
17	0	0	0	0	0	0	6.636	1.845
19	0	0	0	0	0	0	0	7.691

Spectra

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

PPM	Amplitude	Peak Type
3.77959	1.0	standard
4.17722	0.666672	standard
6.63084	0.0951277	standard
6.63449	0.104938	standard
6.63751	0.104639	standard
6.64127	0.0946638	standard
7.19865	0.1186	standard
7.19978	0.120391	standard
7.20543	0.120391	standard
7.20657	0.118601	standard
7.69036	0.140256	standard
7.69257	0.142321	standard
3.77959	1.0	standard
4.17722	0.66749	standard
6.56753	0.0802801	standard
6.61329	0.0948036	standard
6.65181	0.113307	standard
6.69737	0.111705	standard
7.15667	0.132959	standard
7.17096	0.138617	standard
7.24048	0.103535	standard
7.25522	0.103248	standard
7.66293	0.132828	standard
7.6794	0.142934	standard
7.70439	0.140028	standard
3.77959	1.0	standard
4.17722	0.666979	standard
6.59111	0.0860461	standard
6.62169	0.0975763	standard
6.64734	0.111287	standard
6.67777	0.105022	standard
7.17107	0.12891	standard
7.18063	0.132031	standard
7.22718	0.109579	standard
7.23683	0.107812	standard
7.67295	0.130173	standard
7.6832	0.142257	standard
7.70014	0.141151	standard
3.77959	1.0	standard
4.17722	0.666735	standard
6.60261	0.0883394	standard
6.62556	0.0988717	standard
6.64478	0.110156	standard
6.66763	0.101968	standard
7.1787	0.126889	standard
7.18581	0.12891	standard
7.22072	0.112084	standard
7.22805	0.110242	standard
7.68517	0.141689	standard
7.698	0.141407	standard
3.77959	1.0	standard
4.17722	0.666769	standard
6.60645	0.0895503	standard
6.62682	0.0996051	standard
6.64389	0.10953	standard
6.66419	0.100755	standard
7.18128	0.125706	standard
7.18755	0.127561	standard
7.21872	0.113867	standard
7.225	0.111893	standard
7.68592	0.141064	standard
7.69731	0.141555	standard
3.77959	1.0	standard
4.17722	0.666679	standard
6.60939	0.089883	standard
6.62779	0.100097	standard
6.6431	0.10904	standard
6.66143	0.100121	standard
7.18341	0.125567	standard
7.18894	0.127258	standard
7.21713	0.114684	standard
7.22266	0.112861	standard
7.6864	0.141328	standard
7.69669	0.141198	standard
3.77959	1.0	standard
4.17722	0.666687	standard
6.62287	0.0937957	standard
6.63206	0.103427	standard
6.63976	0.105554	standard
6.64894	0.0962076	standard
7.19287	0.120754	standard
7.19563	0.1225	standard
7.20964	0.118463	standard
7.21259	0.116558	standard
7.68883	0.141498	standard
7.69407	0.141507	standard
3.77959	1.0	standard
4.17722	0.666638	standard
6.6273	0.0950026	standard
6.63342	0.104564	standard
6.63849	0.104741	standard
6.64461	0.0952219	standard
7.19609	0.119303	standard
7.19792	0.121171	standard
7.20725	0.119311	standard
7.20928	0.117266	standard
7.68766	0.126832	standard
7.6898	0.141097	standard
7.69309	0.141112	standard
7.69523	0.126839	standard
3.77959	1.0	standard
4.17722	0.666321	standard
6.62946	0.094808	standard
6.63411	0.104497	standard
6.6379	0.104483	standard
6.64255	0.0948028	standard
7.19774	0.119179	standard
7.19912	0.120986	standard
7.2061	0.1211	standard
7.20747	0.1193	standard
7.69017	0.142149	standard
7.69272	0.142243	standard
3.77959	1.0	standard
4.17722	0.666671	standard
6.63084	0.0951207	standard
6.63449	0.104926	standard
6.63751	0.104627	standard
6.64127	0.0946568	standard
7.19865	0.118582	standard
7.19978	0.120373	standard
7.20543	0.120373	standard
7.20657	0.118582	standard
7.69036	0.14023	standard
7.69257	0.142295	standard
3.77959	1.0	standard
4.17722	0.66667	standard
6.63173	0.095019	standard
6.63479	0.104768	standard
6.63732	0.104768	standard
6.64038	0.095019	standard
7.1993	0.119182	standard
7.20021	0.120947	standard
7.20486	0.117852	standard
7.20596	0.115803	standard
7.69057	0.141497	standard
7.69232	0.141497	standard
3.77959	1.0	standard
4.17722	0.666698	standard
6.63231	0.094758	standard
6.63499	0.104787	standard
6.63712	0.104787	standard
6.63979	0.094758	standard
7.19976	0.119256	standard
7.20054	0.120964	standard
7.20458	0.120964	standard
7.20535	0.119256	standard
7.69067	0.140404	standard
7.69223	0.140404	standard
3.77959	1.0	standard
4.17722	0.666669	standard
6.63251	0.0948392	standard
6.63498	0.104428	standard
6.63703	0.104428	standard
6.6395	0.0948392	standard
7.19991	0.115847	standard
7.20078	0.118041	standard
7.20448	0.121908	standard
7.20515	0.120265	standard
7.68986	0.125042	standard
7.69082	0.140901	standard
7.69211	0.143519	standard
3.77959	1.0	standard
4.17722	0.666672	standard
6.63281	0.0951527	standard
6.63508	0.104413	standard
6.63703	0.104412	standard
6.6393	0.0951428	standard
7.20011	0.116864	standard
7.20088	0.118929	standard
7.20433	0.118926	standard
7.20511	0.116854	standard
7.68996	0.125711	standard
7.69079	0.139286	standard
7.69214	0.142441	standard
3.77959	1.0	standard
4.17722	0.666668	standard
6.6331	0.0947726	standard
6.63518	0.104926	standard
6.63683	0.104926	standard
6.63891	0.0947726	standard
7.20044	0.121091	standard
7.20096	0.122526	standard
7.20412	0.117809	standard
7.20484	0.115809	standard
7.69013	0.124873	standard
7.69091	0.140385	standard
7.69202	0.143646	standard
3.77959	1.0	standard
4.17722	0.666668	standard
6.6333	0.0946935	standard
6.63528	0.104987	standard
6.63683	0.104987	standard
6.63881	0.0946926	standard
7.20049	0.11827	standard
7.20109	0.120276	standard
7.20403	0.120276	standard
7.20463	0.11827	standard
7.69088	0.13978	standard
7.69201	0.13978	standard
3.77959	1.0	standard
4.17722	0.666668	standard
6.6334	0.094588	standard
6.63527	0.10402	standard
6.63684	0.104653	standard
6.63861	0.0955424	standard
7.20056	0.115656	standard
7.20121	0.117777	standard
7.20404	0.123146	standard
7.20448	0.121779	standard
7.69087	0.143563	standard
7.69189	0.139996	standard
7.69258	0.124704	standard
3.77959	1.0	standard
4.17722	0.666667	standard
6.63369	0.0949561	standard
6.63537	0.10496	standard
6.63673	0.10496	standard
6.63841	0.0949561	standard
7.20075	0.116889	standard
7.20131	0.118726	standard
7.20396	0.124989	standard
7.20426	0.123959	standard
7.69044	0.12606	standard
7.691	0.140625	standard
7.69189	0.140625	standard
7.69246	0.12606	standard
3.77959	1.0	standard
4.17722	0.666627	standard
6.63399	0.0941994	standard
6.63547	0.104184	standard
6.63664	0.104935	standard
6.63802	0.0953899	standard
7.20103	0.115263	standard
7.20153	0.117277	standard
7.20373	0.124701	standard
7.20398	0.123121	standard
7.69096	0.143305	standard
7.69179	0.138225	standard
7.69235	0.123842	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-2-furoyl-glycine-methyl-ester

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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