Cetyl-trimethyl-ammonium (C19H42N+)

Cetyl-trimethyl-ammonium bmse000717 - Data

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BMRB entry bmse000717

Entry DOI: doi:10.13018/BMSE000717
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000717.str

NMR-STAR

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Structure file (mol/sdf):

bmse000717.mol

All files for

bmse000717

Time Domain Data:

bmse000717.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C3	C3	68.304	1
C4	C4	33.960	4
C5	C5	32.043	4
C6	C6	31.988	4
C7	C7	31.867	4
C8	C8	31.811	4
C9	C9	31.618	4
C10	C10	31.521	4
C11	C11	54.762	1
C12	C12	54.762	1
C13	C13	54.762	1
C14	C14	31.136	4
C15	C15	28.028	4
C16	C16	24.622	4
C17	C17	24.599	4
C18	C18	33.960	4
C19	C19	32.043	4
C20	C20	31.988	4
C21	C21	15.776	1
H22	H22	3.289	1
H23	H23	3.289	1
H24	H24	1.711	4
H25	H25	1.315	4
H26	H26	1.247	4
H27	H27	1.711	4
H28	H28	1.315	4
H29	H29	1.247	4
H30	H30	1.711	4
H31	H31	1.315	4
H32	H32	1.247	4
H33	H33	1.711	4
H34	H34	1.315	4
H35	H35	1.247	4
H36	H36	1.711	4
H37	H37	1.315	4
H38	H38	3.096	1
H39	H39	3.096	1
H40	H40	3.096	1
H41	H41	3.096	1
H42	H42	3.096	1
H43	H43	3.096	1
H44	H44	3.096	1
H45	H45	3.096	1
H46	H46	3.096	1
H47	H47	1.247	4
H48	H48	1.711	4
H49	H49	1.315	4
H50	H50	1.247	4
H51	H51	1.711	4
H52	H52	1.315	4
H53	H53	1.247	4
H54	H54	1.711	4
H55	H55	1.315	4
H56	H56	1.247	4
H57	H57	1.711	4
H58	H58	1.315	4
H59	H59	1.247	4
H60	H60	1.711	4
H61	H61	0.831	1
H62	H62	0.831	1
H63	H63	0.831	1

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000717_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000717_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000717_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000717_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000717_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC

Download time domain data: bmse000717_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC

Download time domain data: bmse000717_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000717_8.zip