3-Methylphenylacetate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01622
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3
	Note 1	Looks like NMR contains contamination. Fitted by splitting matrix.
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
3-methylphenylacetate	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21
12	2.324	0	-12.4	0	0	0	0	0	0	0
13	0	2.324	0	0	0	0	0	0	0	0
14	0	0	2.324	0	0	0	0	0	0	0
15	0	0	0	2.347	-12.4	0	0	0	0	0
16	0	0	0	0	2.347	-12.4	0	0	0	0
17	0	0	0	0	0	2.347	0	0	0	0
18	0	0	0	0	0	0	7.349	7.847	7.95	0
19	0	0	0	0	0	0	0	7.179	1.33	1.33
20	0	0	0	0	0	0	0	0	6.942	1.33
21	0	0	0	0	0	0	0	0	0	6.989

Spectra

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

PPM	Amplitude	Peak Type
2.32393	1.0	standard
2.34684	0.9232	standard
6.93381	0.0766661	standard
6.94964	0.0828702	standard
6.98931	0.153564	standard
7.17091	0.0725194	standard
7.18658	0.0860445	standard
7.3337	0.0619707	standard
7.34945	0.10577	standard
7.36525	0.0484532	standard
2.33002	1.0	standard
7.01222	0.165174	standard
7.23132	0.152727	standard
7.40361	0.0425301	standard
7.59603	0.0107321	standard
2.32562	1.0	standard
2.34448	0.93622	standard
6.87604	0.0440761	standard
6.89905	0.0452941	standard
6.99694	0.192565	standard
7.10258	0.0407331	standard
7.22676	0.115045	standard
7.25351	0.130119	standard
7.37712	0.0589493	standard
7.50627	0.0159641	standard
2.32456	1.00001	standard
2.34605	0.927869	standard
6.88992	0.0537383	standard
6.99079	0.21459	standard
7.12251	0.0414931	standard
7.214	0.101935	standard
7.27362	0.093406	standard
7.36595	0.070601	standard
7.46128	0.021181	standard
2.32434	1.0	standard
2.34633	0.926272	standard
6.89561	0.057309	standard
6.98895	0.218153	standard
7.12817	0.0439551	standard
7.21117	0.10048	standard
7.28008	0.088226	standard
7.36302	0.0754092	standard
7.44755	0.0239401	standard
2.32421	1.0	standard
2.34649	0.925312	standard
6.90029	0.0601	standard
6.98731	0.216416	standard
7.13303	0.0454641	standard
7.20887	0.099409	standard
7.28525	0.0853192	standard
7.3608	0.080238	standard
7.437	0.026422	standard
2.32395	1.00003	standard
2.34682	0.923406	standard
6.92142	0.071477	standard
6.96084	0.0931819	standard
6.98917	0.157312	standard
7.15746	0.0612051	standard
7.19633	0.0933392	standard
7.31309	0.0719453	standard
7.35213	0.100124	standard
7.39113	0.0394789	standard
2.32393	1.0	standard
2.34684	0.923247	standard
6.92837	0.0746053	standard
6.95467	0.0859313	standard
6.98927	0.15462	standard
7.16505	0.0674617	standard
7.19109	0.0898353	standard
7.32419	0.0665306	standard
7.35039	0.103825	standard
7.37658	0.044305	standard
2.32393	1.0	standard
2.34684	0.923213	standard
6.93176	0.0757972	standard
6.95159	0.0838707	standard
6.98927	0.1544	standard
7.16879	0.0708681	standard
7.18835	0.087319	standard
7.33008	0.0637051	standard
7.34975	0.105069	standard
7.36941	0.0468794	standard
2.32393	1.0	standard
2.34684	0.9232	standard
6.93388	0.0767271	standard
6.94964	0.0828662	standard
6.98931	0.153548	standard
7.17091	0.0725123	standard
7.18658	0.0860325	standard
7.3337	0.0619677	standard
7.34945	0.105776	standard
7.3652	0.0484523	standard
2.32393	1.0	standard
2.34684	0.923193	standard
6.9352	0.0771551	standard
6.94842	0.0822734	standard
6.98932	0.154716	standard
7.17234	0.0736896	standard
7.18531	0.0850698	standard
7.33613	0.0608251	standard
7.34931	0.105921	standard
7.36243	0.0495269	standard
2.32393	1.0	standard
2.34684	0.923188	standard
6.93618	0.0771769	standard
6.94751	0.0821826	standard
6.98933	0.154333	standard
7.17332	0.0742642	standard
7.18448	0.0839448	standard
7.33791	0.0600042	standard
7.34921	0.106038	standard
7.36049	0.050313	standard
2.32393	1.0	standard
2.34684	0.923187	standard
6.93653	0.0776226	standard
6.94711	0.0816043	standard
6.98934	0.153561	standard
7.17372	0.0755483	standard
7.18414	0.0839788	standard
7.3387	0.0597224	standard
7.34916	0.106355	standard
7.3597	0.050624	standard
2.32393	1.0	standard
2.34684	0.923185	standard
6.93692	0.0775706	standard
6.94681	0.0812801	standard
6.98934	0.153183	standard
7.17406	0.0750168	standard
7.18384	0.0835129	standard
7.3393	0.0594044	standard
7.34916	0.106395	standard
7.35901	0.050916	standard
2.32393	1.0	standard
2.34684	0.923183	standard
6.93746	0.0787311	standard
6.94626	0.0820557	standard
6.98934	0.153571	standard
7.17465	0.0756885	standard
7.18335	0.0832658	standard
7.34039	0.0589705	standard
7.34908	0.106262	standard
7.35782	0.051392	standard
2.32393	1.0	standard
2.34684	0.923182	standard
6.93771	0.0784195	standard
6.94601	0.081543	standard
6.98934	0.154349	standard
7.17485	0.0762604	standard
7.1831	0.0824411	standard
7.34078	0.0587415	standard
7.34906	0.10647	standard
7.35742	0.0515258	standard
2.32393	1.0	standard
2.34684	0.923181	standard
6.93789	0.0795026	standard
6.94579	0.0796164	standard
6.98936	0.153567	standard
7.17503	0.076071	standard
7.1829	0.0828188	standard
7.34118	0.0575105	standard
7.34906	0.106566	standard
7.35693	0.0527339	standard
2.32393	1.0	standard
2.34684	0.92318	standard
6.9383	0.0801231	standard
6.94553	0.0791372	standard
6.98935	0.154757	standard
7.17544	0.0769561	standard
7.18256	0.0832118	standard
7.34187	0.0572765	standard
7.34906	0.106553	standard
7.35624	0.0529328	standard
2.32393	1.0	standard
2.34684	0.923178	standard
6.9389	0.0793746	standard
6.94492	0.0805676	standard
6.98937	0.153035	standard
7.17604	0.0778632	standard
7.18208	0.0818674	standard
7.34296	0.0569345	standard
7.34906	0.106554	standard
7.35505	0.0533421	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 View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methylphenylacetate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help