3-(Tert-butyl)-1-methyl-4,5-dihydro-1H-pyrazol-5-one

Simulation outputs:

	Parameter	Value
	Field strength	600.01(MHz)
	RMSD of the fit	0.02150
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
	Note 1	24,25 missing

Sample description:

Compound	Type	Concentration
3-(Tert-butyl)-1-methyl-4,5-dihydro-1H-pyrazol-5-one	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

	12	13	14	15	16	17	18	19	20	21	22	23	24	25
12	1.18	-14.0	8.06	0	0	0	0	0	0	0	0	0	0	0
13	0	1.18	8.06	0	0	0	0	0	0	0	0	0	0	0
14	0	0	1.18	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0	1.18	8.06	-14.0	0	0	0	0	0	0	0	0
16	0	0	0	0	1.18	8.06	0	0	0	0	0	0	0	0
17	0	0	0	0	0	1.18	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	1.18	-14.0	8.06	0	0	0	0	0
19	0	0	0	0	0	0	0	1.18	8.06	0	0	0	0	0
20	0	0	0	0	0	0	0	0	1.18	0	0	0	0	0
21	0	0	0	0	0	0	0	0	0	3.47	-14.0	5.93	0	0
22	0	0	0	0	0	0	0	0	0	0	3.47	5.93	0	0
23	0	0	0	0	0	0	0	0	0	0	0	3.466	0	0
24	0	0	0	0	0	0	0	0	0	0	0	0	2.81	13.45
25	0	0	0	0	0	0	0	0	0	0	0	0	0	2.821

Spectra

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

PPM	Amplitude	Peak Type
1.23734	1.0	standard
2.79211	0.00650007	standard
2.81483	0.141845	standard
2.81666	0.141845	standard
2.83938	0.00650093	standard
3.46884	0.292495	standard
1.23734	1.0	standard
2.81579	0.222886	standard
3.46884	0.333289	standard
1.23734	1.0	standard
2.81574	0.222451	standard
3.46884	0.332515	standard
1.23734	1.0	standard
2.81574	0.222252	standard
3.46884	0.331684	standard
1.23734	1.0	standard
2.81579	0.222146	standard
3.46884	0.331217	standard
1.23734	1.0	standard
2.81579	0.222069	standard
3.46884	0.330714	standard
1.23734	1.0	standard
2.81574	0.219792	standard
3.46884	0.324031	standard
1.23734	1.0	standard
2.81574	0.212722	standard
3.46884	0.316328	standard
1.23734	1.0	standard
2.78135	0.00377416	standard
2.81574	0.195297	standard
2.85014	0.00377525	standard
3.46883	0.306559	standard
1.23734	1.0	standard
2.78787	0.00506078	standard
2.81574	0.169253	standard
2.84362	0.0050616	standard
3.46884	0.299176	standard
1.23734	1.0	standard
2.79211	0.00650007	standard
2.81483	0.141846	standard
2.81666	0.141846	standard
2.83938	0.00650093	standard
3.46884	0.292495	standard
1.23734	1.0	standard
2.79518	0.00805074	standard
2.81454	0.12701	standard
2.81704	0.127011	standard
2.83631	0.00806074	standard
3.46888	0.286239	standard
1.23734	1.0	standard
2.79636	0.00885958	standard
2.8144	0.12128	standard
2.81719	0.12128	standard
2.83512	0.00887063	standard
3.45622	0.00476904	standard
3.46888	0.283677	standard
1.23734	1.0	standard
2.79735	0.00968156	standard
2.81427	0.117559	standard
2.81721	0.117559	standard
2.83413	0.00968156	standard
3.45673	0.00484201	standard
3.46886	0.278615	standard
1.23734	1.0	standard
2.79914	0.0113304	standard
2.81404	0.110322	standard
2.81745	0.110321	standard
2.83245	0.0113194	standard
3.46889	0.270242	standard
3.47747	0.00802201	standard
1.23734	1.0	standard
2.79983	0.0121523	standard
2.81403	0.108078	standard
2.81756	0.108078	standard
2.83176	0.0121523	standard
3.45838	0.00545356	standard
3.46889	0.267409	standard
3.47706	0.00836317	standard
1.23734	1.0	standard
2.80042	0.0129743	standard
2.81393	0.105745	standard
2.81766	0.105746	standard
2.83106	0.0129863	standard
3.45883	0.00562507	standard
3.46889	0.264612	standard
3.47661	0.00880213	standard
1.23734	1.0	standard
2.8031	0.0177262	standard
2.81352	0.0969849	standard
2.81807	0.0969869	standard
2.82839	0.0177392	standard
3.46062	0.00646593	standard
3.46255	0.00831949	standard
3.4689	0.242053	standard
3.47487	0.011205	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

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-(Tert-butyl)-1-methyl-4,5-dihydro-1H-pyrazol-5-one

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help