3-Methoxyaniline

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.03262
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
3-Methoxyaniline	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

	10	11	12	13	14	15	16
10	3.787	-14.0	-14.0	0	0	0	0
11	0	3.787	-14.0	0	0	0	0
12	0	0	3.787	0	0	0	0
13	0	0	0	7.167	8.89	8.89	0
14	0	0	0	0	6.479	1.5	1.645
15	0	0	0	0	0	6.479	1.612
16	0	0	0	0	0	0	6.455

Spectra

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

PPM	Amplitude	Peak Type
3.78712	1.0	standard
6.45453	0.211105	standard
6.47019	0.240357	standard
6.47211	0.20489	standard
6.48495	0.231272	standard
6.48714	0.212317	standard
7.15267	0.0864123	standard
7.16739	0.165742	standard
7.18212	0.084599	standard
3.78712	1.0	standard
6.35557	0.173311	standard
6.45906	0.241989	standard
6.56039	0.312973	standard
6.97939	0.13433	standard
7.16735	0.0968152	standard
7.22428	0.0540281	standard
7.32713	0.0236101	standard
7.42518	0.036891	standard
3.78712	1.0	standard
6.41647	0.2524	standard
6.45221	0.237121	standard
6.53602	0.288885	standard
7.03243	0.108712	standard
7.09167	0.0259331	standard
7.16837	0.104054	standard
7.26286	0.0247331	standard
7.33338	0.0457053	standard
3.78712	1.0	standard
6.42967	0.319423	standard
6.52282	0.27724	standard
7.06263	0.0954143	standard
7.16876	0.114222	standard
7.22527	0.0234541	standard
7.24114	0.0210341	standard
7.28944	0.0507605	standard
3.78712	1.0	standard
6.43471	0.352403	standard
6.51814	0.273347	standard
7.07324	0.0904302	standard
7.16861	0.118856	standard
7.23688	0.0203993	standard
7.27511	0.052234	standard
3.78712	1.0	standard
6.4388	0.384156	standard
6.5145	0.270174	standard
7.08207	0.0858582	standard
7.16832	0.122568	standard
7.23202	0.0203061	standard
7.26373	0.0533742	standard
3.78712	1.0	standard
6.45528	0.576769	standard
6.49707	0.253011	standard
6.50297	0.218796	standard
7.12547	0.0801991	standard
7.16693	0.138432	standard
7.21303	0.0543252	standard
3.78712	1.0	standard
6.46109	0.388776	standard
6.49108	0.244541	standard
6.49525	0.215591	standard
7.13863	0.0887531	standard
7.16768	0.149347	standard
7.19684	0.0733103	standard
3.78712	1.0	standard
6.45462	0.2161	standard
6.4577	0.203676	standard
6.46589	0.270503	standard
6.48801	0.23886	standard
6.49122	0.213671	standard
7.14553	0.0882545	standard
7.16755	0.160849	standard
7.18956	0.0804411	standard
3.78712	1.0	standard
6.45455	0.212773	standard
6.46841	0.248248	standard
6.48618	0.236004	standard
6.48872	0.214105	standard
7.14975	0.0870047	standard
7.16744	0.164557	standard
7.18514	0.0833737	standard
3.78712	1.0	standard
6.45453	0.211106	standard
6.47019	0.240359	standard
6.47211	0.204892	standard
6.48495	0.231273	standard
6.48714	0.212318	standard
7.15267	0.0864123	standard
7.16739	0.165743	standard
7.18212	0.084599	standard
3.78712	1.0	standard
6.45457	0.212649	standard
6.47137	0.235519	standard
6.47317	0.206392	standard
6.48409	0.230941	standard
6.48588	0.214098	standard
7.15465	0.0855391	standard
7.16732	0.167199	standard
7.18004	0.0855004	standard
3.78712	1.0	standard
6.45456	0.212158	standard
6.47185	0.233799	standard
6.47358	0.207788	standard
6.48367	0.228217	standard
6.48543	0.211883	standard
7.1555	0.0856537	standard
7.16732	0.167084	standard
7.17914	0.085522	standard
3.78712	1.0	standard
6.45458	0.212168	standard
6.4723	0.232532	standard
6.4739	0.209	standard
6.48342	0.228761	standard
6.48505	0.212629	standard
7.15624	0.0855317	standard
7.16732	0.166904	standard
7.1784	0.0856537	standard
3.78712	1.0	standard
6.4546	0.21197	standard
6.47303	0.231615	standard
6.47443	0.211205	standard
6.48292	0.230835	standard
6.48426	0.216926	standard
7.15743	0.0855092	standard
7.16727	0.167774	standard
7.17716	0.0854825	standard
3.78712	1.0	standard
6.45459	0.211972	standard
6.47333	0.231397	standard
6.47464	0.212226	standard
6.48272	0.230415	standard
6.48397	0.217233	standard
7.15798	0.0856948	standard
7.16727	0.167723	standard
7.17662	0.0856687	standard
3.78712	1.0	standard
6.45459	0.211142	standard
6.47362	0.231373	standard
6.47484	0.213416	standard
6.4825	0.226242	standard
6.48381	0.212748	standard
7.15837	0.0856627	standard
7.16727	0.1676	standard
7.17617	0.0854513	standard
3.78712	1.0	standard
6.45461	0.212499	standard
6.47479	0.227192	standard
6.47577	0.21459	standard
6.48158	0.225455	standard
6.48257	0.215561	standard
7.16045	0.0856948	standard
7.16725	0.168026	standard
7.17414	0.0856327	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methoxyaniline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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