Delta-tocopherol (C27H46O2)

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BMRB entry bmse000547

Entry DOI: doi:10.13018/BMSE000547
Data source: Madison Metabolomics Consortium - Francisca Jofre, Emilie Ponce, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000547.str

NMR-STAR

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Structure file (mol/sdf):

bmse000547.mol

All files for

bmse000547

Time Domain Data:

bmse000547.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C27	C3	75.605	1
C16	C4	39.961	1
C22	C5	32.824	4
C9	C6	21.011	1
C17	C7	31.355	1
C14	C8	37.471	4
C13	C9	37.318	4
C8	C10	24.837	4
C15	C11	22.540	1
C21	C12	32.719	4
C12	C13	37.471	4
C6	C14	24.129	1
C24	C15	121.334	1
C26	C16	146.066	1
C11	C17	37.318	4
C4	C18	19.781	4
C7	C19	24.484	4
C3	C20	19.687	4
C10	C21	39.402	1
C23	C22	127.373	1
C19	C23	112.615	1
C20	C24	28.014	1
C18	C25	115.652	1
C25	C26	147.685	1
C5	C27	16.100	1
C1	C28	22.759	2
C2	C29	22.665	2
H66	H30	1.750	4
H67	H31	1.525	4
H74	H32	1.331	4
H52	H33	1.098	4
H53	H34	1.750	4
H68	H35	1.525	4
H69	H36	1.331	4
H62	H37	1.098	4
H63	H38	1.750	4
H60	H39	1.525	4
H61	H40	1.331	4
H50	H41	1.098	4
H51	H42	1.750	4
H64	H43	2.681	1
H65	H44	2.681	1
H73	H45	1.525	4
H58	H46	1.331	4
H59	H47	1.098	4
H45	H48	1.241	1
H46	H49	1.241	1
H47	H50	1.241	1
H56	H51	1.750	4
H57	H52	1.525	4
H40	H53	0.862	4
H39	H54	0.862	4
H41	H55	0.862	4
H48	H56	1.331	4
H49	H57	1.098	4
H36	H58	0.862	4
H38	H59	0.862	4
H37	H60	0.862	4
H54	H61	1.750	4
H55	H62	1.525	4
H71	H63	6.379	1
H72	H64	1.331	4
H70	H65	6.475	1
H43	H66	2.120	1
H42	H67	2.120	1
H44	H68	2.120	1
H30	H69	0.862	4
H31	H70	0.862	4
H32	H71	0.862	4
H35	H72	0.862	4
H33	H73	0.862	4
H34	H74	0.862	4
H75	H75	0.862	4

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000547_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000547_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000547_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000547_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000547_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000547_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000547_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000547_8.zip