Cholecalciferol (C27H44O)

BMRB entry bmse000507

Entry DOI: doi:10.13018/BMSE000507
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

NMR-STAR

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Structure file (mol/sdf):

All files for

bmse000507

Time Domain Data:

Sample and instrument details are given with the spectrum

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	C2	36.135
C25	C3	56.582	1
C26	C4	56.341	1
C15	C5	40.531	4
C16	C6	39.497	4
C17	C7	35.119	4
C21	C8	28.011	4
C22	C9	142.366	1
C5	C10	11.997	1
C7	C11	27.662	4
C10	C12	29.023	1
C9	C13	23.863	4
C4	C14	18.845	1
C12	C15	117.465	1
C6	C16	23.584	4
C8	C17	22.256	4
C13	C18	122.470	1
C19	C19	36.135	4
C23	C20	134.981	1
C18	C21	45.858	1
C1	C22	22.820	4
C2	C23	22.561	4
C20	C24	145.041	1
C24	C25	69.254	1
C11	C26	31.939	1
C14	C27	40.531	4
C3	C28	112.456	1
H70	H29	1.978	4
H71	H30	1.274	4
H59	H31	1.929	4
H60	H32	1.668	4
H61	H33	1.499	4
H62	H34	1.308	4
H63	H35	1.132	4
H64	H36	1.929	4
H68	H37	1.013	4
H41	H38	0.542	1
H42	H39	0.542	1
H40	H40	0.542	1
H45	H41	1.668	4
H46	H42	1.499	4
H51	H43	2.821	4
H52	H44	1.684	4
H49	H45	1.308	4
H50	H46	1.132	4
H38	H47	0.917	1
H39	H48	0.917	1
H37	H49	0.917	1
H55	H50	6.031	1
H43	H51	1.929	4
H44	H52	1.668	4
H47	H53	1.499	4
H48	H54	1.308	4
H56	H55	6.235	1
H67	H56	1.521	4
H65	H57	2.571	2
H66	H58	2.284	2
H31	H59	0.866	2
H29	H60	0.866	2
H30	H61	0.866	2
H33	H62	0.866	2
H34	H63	0.866	2
H32	H64	0.866	2
H69	H65	3.948	1
H53	H66	2.396	2
H54	H67	2.175	2
H57	H68	1.132	4
H58	H69	1.929	4
H35	H70	5.048	2
H36	H71	4.820	2

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

Download time domain data: bmse000507_1.zip

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

Download time domain data: bmse000507_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: bmse000507_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: bmse000507_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: bmse000507_5.zip

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

Download time domain data: bmse000507_6.zip

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

Download time domain data: bmse000507_7.zip

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

Download time domain data: bmse000507_8.zip