[4-(Thien-2-ylmethyl)phenyl]methanol

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02073
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C12H12OS/c13-9-11-5-3-10(4-6-11)8-12-2-1-7-14-12/h1-7,13H,8-9H2
	Note 1	aromatics 17,18,19,20 overlap

Sample description:

Compound	Type	Concentration
[4-(Thien-2-ylmethyl)phenyl]methanol	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

	15	16	17	18	19	20	21	22	23	24	25
15	6.933	7.85	0	0	0	0	5.75	0	0	0	0
16	0	6.844	0	0	0	0	1.5	0	0	0	0
17	0	0	6.119	1.5	7.45	0.5	0	0	0	0	0
18	0	0	0	6.119	0.5	7.45	0	0	0	0	0
19	0	0	0	0	6.078	1.5	0	0	0	0	0
20	0	0	0	0	0	6.078	0	0	0	0	0
21	0	0	0	0	0	0	7.251	0	0	0	0
22	0	0	0	0	0	0	0	3.866	13.02	0	0
23	0	0	0	0	0	0	0	0	3.868	0	0
24	0	0	0	0	0	0	0	0	0	4.448	11.11
25	0	0	0	0	0	0	0	0	0	0	4.448

Spectra

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

PPM	Amplitude	Peak Type
3.86702	0.75561	standard
4.4482	0.756857	standard
6.94725	0.126412	standard
6.95372	0.156464	standard
6.99156	0.0845065	standard
7.00067	0.106713	standard
7.00771	0.0699991	standard
7.27133	0.135175	standard
7.28097	0.132518	standard
7.35515	1.0	standard
3.86697	0.710149	standard
4.4482	0.710247	standard
6.93624	0.237642	standard
6.98524	0.243843	standard
7.01529	0.242677	standard
7.35507	1.0	standard
3.86697	0.718394	standard
4.4482	0.718442	standard
6.95013	0.269767	standard
7.01405	0.178745	standard
7.07818	0.0801733	standard
7.35479	1.0	standard
3.86697	0.733683	standard
4.4482	0.733717	standard
6.95739	0.294894	standard
7.01199	0.155045	standard
7.05968	0.072274	standard
7.252	0.158995	standard
7.35503	1.0	standard
3.86697	0.739509	standard
4.4482	0.739541	standard
6.9594	0.302881	standard
7.01094	0.146903	standard
7.05338	0.0705083	standard
7.25319	0.15812	standard
7.35506	1.0	standard
3.86697	0.742884	standard
4.4482	0.742915	standard
6.96083	0.306717	standard
7.01	0.140082	standard
7.04822	0.0693224	standard
7.25442	0.157524	standard
7.35509	1.00001	standard
3.86702	0.751653	standard
4.4482	0.751794	standard
6.9396	0.101081	standard
6.95861	0.198519	standard
6.97617	0.126448	standard
7.00431	0.119126	standard
7.02426	0.0677661	standard
7.26289	0.148492	standard
7.29079	0.132352	standard
7.35515	1.0	standard
3.86702	0.754429	standard
4.4482	0.754741	standard
6.94347	0.112735	standard
6.95632	0.174128	standard
6.98393	0.0960128	standard
7.00247	0.112945	standard
7.01597	0.0690042	standard
7.26686	0.143229	standard
7.28595	0.129365	standard
7.35515	1.0	standard
3.86702	0.755245	standard
4.4482	0.755799	standard
6.94538	0.119271	standard
6.95509	0.164837	standard
6.98773	0.0884701	standard
7.00151	0.110342	standard
7.01186	0.0698968	standard
7.26907	0.14047	standard
7.28343	0.129381	standard
7.35515	1.0	standard
3.86702	0.755528	standard
4.4482	0.756393	standard
6.94655	0.123529	standard
6.9543	0.159713	standard
6.98999	0.0851556	standard
7.00107	0.108251	standard
7.00935	0.0707061	standard
7.2704	0.138413	standard
7.28196	0.129957	standard
7.35515	1.0	standard
3.86702	0.75561	standard
4.4482	0.756857	standard
6.94725	0.126412	standard
6.95372	0.156465	standard
6.99156	0.0845076	standard
7.00067	0.106714	standard
7.00771	0.0700002	standard
7.27133	0.135176	standard
7.28097	0.132518	standard
7.35515	1.0	standard
3.86702	0.755365	standard
4.4482	0.757063	standard
6.94777	0.128266	standard
6.95333	0.154025	standard
6.99274	0.0831574	standard
7.00053	0.105884	standard
7.00655	0.0707017	standard
7.27197	0.134665	standard
7.28024	0.132617	standard
7.35515	1.0	standard
3.86702	0.75521	standard
4.4482	0.757161	standard
6.94795	0.12885	standard
6.95318	0.15299	standard
6.99313	0.0828616	standard
7.00047	0.104361	standard
7.00607	0.0709344	standard
7.27227	0.134282	standard
7.27994	0.13298	standard
7.35515	1.0	standard
3.86702	0.755041	standard
4.4482	0.757261	standard
6.94815	0.129913	standard
6.95299	0.152487	standard
6.99352	0.082287	standard
7.00036	0.10487	standard
7.00568	0.0707997	standard
7.27246	0.133718	standard
7.27974	0.133051	standard
7.35515	1.0	standard
3.86702	0.754623	standard
4.4482	0.757436	standard
6.94848	0.131083	standard
6.9528	0.151074	standard
6.99421	0.0816499	standard
7.00017	0.105337	standard
7.00501	0.0710365	standard
7.27286	0.133523	standard
7.27935	0.13291	standard
7.35515	1.0	standard
3.86702	0.75439	standard
4.4482	0.757525	standard
6.94857	0.131314	standard
6.9527	0.150291	standard
6.9945	0.0814508	standard
7.00023	0.103434	standard
7.00472	0.0714043	standard
7.27305	0.133591	standard
7.27915	0.133002	standard
7.35515	1.0	standard
3.86702	0.754135	standard
4.4482	0.757612	standard
6.94867	0.131683	standard
6.9526	0.149658	standard
6.9947	0.0807706	standard
7.0001	0.105117	standard
7.00442	0.0716596	standard
7.27315	0.133512	standard
7.27896	0.132947	standard
7.35515	1.0	standard
3.86702	0.752309	standard
4.4482	0.75821	standard
6.94914	0.134248	standard
6.95212	0.147859	standard
6.99587	0.0799152	standard
6.99996	0.104482	standard
7.00326	0.0727834	standard
7.27384	0.1332	standard
7.27827	0.133225	standard
7.35515	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

[4-(Thien-2-ylmethyl)phenyl]methanol

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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