3-(2-Methoxyphenyl)propanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.05194
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H12O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
	Note 1	19?20
	Note 2	17?18
	Note 3	221,22?23,24

Sample description:

Compound	Type	Concentration
3-(2-Methoxyphenyl)propanoic acid	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

	14	15	16	17	18	19	20	21	22	23	24
14	3.851	-14.0	-14.0	0	0	0	0	0	0	0	0
15	0	3.851	-14.0	0	0	0	0	0	0	0	0
16	0	0	3.851	0	0	0	0	0	0	0	0
17	0	0	0	6.978	8.077	8.077	0	0	0	0	0
18	0	0	0	0	7.273	0	8.077	0	0	0	0
19	0	0	0	0	0	7.043	0	0	0	0	0
20	0	0	0	0	0	0	7.238	0	0	0	0
21	0	0	0	0	0	0	0	2.428	-14.0	8.775	8.775
22	0	0	0	0	0	0	0	0	2.428	8.775	8.775
23	0	0	0	0	0	0	0	0	0	2.851	-14.0
24	0	0	0	0	0	0	0	0	0	0	2.851

Spectra

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

PPM	Amplitude	Peak Type
2.41281	0.157708	standard
2.42741	0.327878	standard
2.442	0.178464	standard
2.83628	0.178464	standard
2.85088	0.327899	standard
2.86553	0.159135	standard
3.8511	1.0	standard
6.96407	0.0670545	standard
6.97726	0.157777	standard
6.99039	0.106948	standard
7.03722	0.20292	standard
7.05065	0.135676	standard
7.22977	0.107697	standard
7.24316	0.228347	standard
7.26098	0.128305	standard
7.274	0.153976	standard
7.2873	0.0579543	standard
2.11584	0.029672	standard
2.2362	0.0632951	standard
2.42515	0.241071	standard
2.58127	0.281871	standard
2.69702	0.281957	standard
2.85315	0.241522	standard
3.04219	0.0640231	standard
3.1625	0.0307971	standard
3.8511	1.0	standard
6.74442	0.0126661	standard
6.917	0.0796691	standard
7.04796	0.36559	standard
7.21687	0.345588	standard
7.35025	0.0846051	standard
7.52957	0.0105151	standard
2.23646	0.044437	standard
2.29052	0.05951	standard
2.35281	0.06957	standard
2.4255	0.218122	standard
2.53361	0.198523	standard
2.5503	0.216784	standard
2.72799	0.216838	standard
2.74468	0.198587	standard
2.85278	0.218006	standard
2.92548	0.069762	standard
2.98777	0.05977	standard
3.04179	0.0447571	standard
3.8511	1.0	standard
6.807	0.0141191	standard
6.85997	0.0175741	standard
6.95419	0.0868041	standard
7.03573	0.335373	standard
7.12512	0.119561	standard
7.23142	0.33047	standard
7.27417	0.20051	standard
7.32634	0.0705121	standard
7.44844	0.0120391	standard
2.29206	0.0568811	standard
2.32225	0.066987	standard
2.38958	0.097413	standard
2.42602	0.216399	standard
2.51445	0.182037	standard
2.526	0.191978	standard
2.75228	0.192012	standard
2.76384	0.182074	standard
2.85228	0.216023	standard
2.88871	0.0974611	standard
2.95613	0.067132	standard
2.98621	0.0570681	standard
3.8511	1.0	standard
6.78548	0.00416013	standard
6.85263	0.0161361	standard
6.88457	0.0197271	standard
6.95033	0.0779133	standard
6.96034	0.0782322	standard
7.0298	0.342623	standard
7.10621	0.074385	standard
7.16834	0.0546004	standard
7.23754	0.346171	standard
7.30779	0.0926575	standard
7.3807	0.0146611	standard
7.40177	0.014329	standard
2.30974	0.06253	standard
2.33309	0.0709616	standard
2.42608	0.218985	standard
2.50765	0.17848	standard
2.51653	0.185522	standard
2.76189	0.18602	standard
2.77042	0.179124	standard
2.85221	0.21899	standard
2.94519	0.0710596	standard
2.96855	0.062638	standard
3.8511	1.0	standard
6.80631	0.00417213	standard
6.868	0.0175231	standard
6.89334	0.020574	standard
6.90797	0.0194041	standard
6.95601	0.081623	standard
6.96352	0.0806913	standard
7.02773	0.347954	standard
7.09923	0.0657521	standard
7.17602	0.05038	standard
7.23932	0.350609	standard
7.30077	0.0935052	standard
7.37088	0.0153311	standard
7.38625	0.0152451	standard
2.32357	0.0679656	standard
2.34185	0.0750636	standard
2.42608	0.22301	standard
2.50836	0.181815	standard
2.76993	0.181841	standard
2.85221	0.22274	standard
2.93644	0.0751366	standard
2.95473	0.0680464	standard
3.8511	1.0	standard
6.82337	0.00418813	standard
6.8802	0.0189152	standard
6.90123	0.0215812	standard
6.92067	0.0202761	standard
6.95983	0.0834672	standard
7.02614	0.348987	standard
7.09416	0.0615623	standard
7.14443	0.0183091	standard
7.18232	0.0482205	standard
7.2408	0.354293	standard
7.29583	0.0940991	standard
7.36254	0.0162601	standard
7.37345	0.0162233	standard
2.38199	0.114329	standard
2.42584	0.27627	standard
2.46907	0.180824	standard
2.80922	0.18084	standard
2.85243	0.276601	standard
2.89629	0.11435	standard
3.8511	1.0	standard
6.89607	0.00353612	standard
6.93314	0.0331423	standard
6.9376	0.0324511	standard
6.97254	0.0962125	standard
7.00874	0.123336	standard
7.02928	0.256238	standard
7.06858	0.0755188	standard
7.21121	0.0495939	standard
7.24787	0.367153	standard
7.27899	0.119589	standard
7.31935	0.030293	standard
2.39751	0.13699	standard
2.42669	0.306402	standard
2.45579	0.181579	standard
2.82249	0.181581	standard
2.8516	0.306213	standard
2.88078	0.136994	standard
3.8511	1.0	standard
6.9168	0.00232725	standard
6.94976	0.0460184	standard
6.97545	0.119463	standard
6.99986	0.113938	standard
7.03262	0.236039	standard
7.05933	0.103016	standard
7.22043	0.0627505	standard
7.24645	0.262714	standard
7.25241	0.215552	standard
7.27641	0.12883	standard
7.30315	0.0411808	standard
2.40518	0.146959	standard
2.42712	0.319317	standard
2.449	0.182444	standard
2.82934	0.181057	standard
2.8512	0.318186	standard
2.87311	0.146974	standard
3.8511	1.0	standard
6.95694	0.0559316	standard
6.97644	0.138112	standard
6.99545	0.114141	standard
7.03472	0.218255	standard
7.05484	0.119533	standard
7.22508	0.080397	standard
7.2449	0.244498	standard
7.25658	0.155069	standard
7.27522	0.138505	standard
7.29512	0.0488555	standard
2.40978	0.154255	standard
2.42731	0.325328	standard
2.44478	0.1799	standard
2.83351	0.179906	standard
2.85098	0.325687	standard
2.86855	0.152912	standard
3.8511	1.0	standard
6.9612	0.0624986	standard
6.97698	0.150489	standard
6.99252	0.10984	standard
7.03618	0.209132	standard
7.05228	0.128933	standard
7.22788	0.0964044	standard
7.24394	0.23449	standard
7.25909	0.137618	standard
7.27451	0.147573	standard
7.29037	0.0540617	standard
2.41281	0.157736	standard
2.42741	0.328226	standard
2.442	0.178494	standard
2.83628	0.178493	standard
2.85088	0.328117	standard
2.86553	0.15916	standard
3.8511	1.0	standard
6.96407	0.0670735	standard
6.97726	0.157823	standard
6.99039	0.10698	standard
7.03722	0.202979	standard
7.05065	0.135715	standard
7.22977	0.107728	standard
7.24316	0.228415	standard
7.26098	0.128343	standard
7.274	0.154021	standard
7.2873	0.0579714	standard
2.41499	0.160848	standard
2.42748	0.330843	standard
2.43997	0.176132	standard
2.83831	0.176132	standard
2.85081	0.330942	standard
2.86335	0.162115	standard
3.8511	1.0	standard
6.96611	0.0694594	standard
6.97748	0.16304	standard
6.98881	0.104589	standard
7.03801	0.197884	standard
7.04951	0.140432	standard
7.23104	0.116296	standard
7.24252	0.220339	standard
7.26242	0.121564	standard
7.27371	0.157984	standard
7.28507	0.0611665	standard
2.41583	0.163588	standard
2.4275	0.331842	standard
2.43923	0.176867	standard
2.83911	0.175276	standard
2.85078	0.331703	standard
2.86245	0.163588	standard
3.8511	1.0	standard
6.96695	0.0708569	standard
6.97757	0.163132	standard
6.98816	0.103917	standard
7.03831	0.196204	standard
7.04906	0.142641	standard
7.23153	0.119402	standard
7.24228	0.218341	standard
7.26301	0.119124	standard
7.27358	0.160011	standard
7.28423	0.062632	standard
2.41653	0.163507	standard
2.42753	0.332408	standard
2.43848	0.176195	standard
2.83985	0.174903	standard
2.85076	0.332327	standard
2.86176	0.163509	standard
3.8511	1.0	standard
6.96764	0.071618	standard
6.97762	0.163753	standard
6.98757	0.102449	standard
7.0386	0.194117	standard
7.04867	0.144107	standard
7.23198	0.122716	standard
7.24208	0.21471	standard
7.26356	0.116466	standard
7.27347	0.160896	standard
7.28349	0.0636497	standard
2.41781	0.165143	standard
2.42755	0.332584	standard
2.43729	0.173693	standard
2.84099	0.173679	standard
2.85073	0.331523	standard
2.86047	0.16513	standard
3.8511	1.0	standard
6.96883	0.0728789	standard
6.97771	0.165767	standard
6.98657	0.100208	standard
7.03905	0.191441	standard
7.04802	0.146473	standard
7.23267	0.127237	standard
7.24163	0.210397	standard
7.26445	0.11263	standard
7.2733	0.162508	standard
7.28225	0.0657708	standard
2.41836	0.166856	standard
2.42758	0.334474	standard
2.4368	0.173448	standard
2.84149	0.173444	standard
2.85071	0.334105	standard
2.85993	0.166852	standard
3.8511	1.0	standard
6.96933	0.0734639	standard
6.97776	0.166958	standard
6.98613	0.100047	standard
7.03925	0.190417	standard
7.04777	0.148007	standard
7.23296	0.129267	standard
7.24144	0.208375	standard
7.26485	0.111152	standard
7.27327	0.163998	standard
7.2817	0.0666	standard
2.4188	0.168066	standard
2.42758	0.334042	standard
2.4363	0.173189	standard
2.84198	0.173191	standard
2.85071	0.334345	standard
2.85953	0.166837	standard
3.8511	1.0	standard
6.96977	0.0744966	standard
6.97776	0.166978	standard
6.98578	0.0985812	standard
7.03945	0.189335	standard
7.04753	0.148734	standard
7.23321	0.131934	standard
7.24134	0.206411	standard
7.2652	0.110071	standard
7.27319	0.163859	standard
7.28126	0.0675547	standard
2.42089	0.170147	standard
2.42763	0.335429	standard
2.43437	0.171466	standard
2.84392	0.171476	standard
2.85066	0.336125	standard
2.8574	0.170157	standard
3.8511	1.0	standard
6.9717	0.0770755	standard
6.9779	0.167579	standard
6.9841	0.0962881	standard
7.04029	0.18392	standard
7.04649	0.153621	standard
7.23435	0.140494	standard
7.24054	0.197421	standard
7.26683	0.103702	standard
7.273	0.16593	standard
7.27917	0.0713466	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(2-Methoxyphenyl)propanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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