(+)-4-cholesten-3-one (C27H44O)

BMRB entry bmse000519

Entry DOI: doi:10.13018/BMSE000519
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

bmse000519

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	42.931	4
C24	C3	53.663	4
C22	C4	36.278	4
C25	C5	54.369	1
C23	C6	56.428	4
C16	C7	40.181	4
C12	C8	40.036	4
C26	C9	39.138	4
C14	C10	36.661	4
C11	C11	36.243	4
C10	C12	32.597	4
C19	C13	36.171	4
C5	C14	12.486	1
C20	C15	172.166	1
C9	C16	34.521	4
C15	C17	28.705	4
C4	C18	17.924	1
C8	C19	24.717	4
C3	C20	19.176	1
C13	C21	33.488	4
C17	C22	124.280	1
C21	C23	200.115	1
C6	C24	24.355	4
C7	C25	21.573	4
C18	C26	28.536	1
C1	C27	23.339	2
C2	C28	23.085	2
H71	H29	20.190	4
H69	H30	1.837	4
H72	H31	1.687	4
H70	H32	1.601	4
H64	H33	1.505	4
H65	H34	1.329	4
H56	H35	1.099	4
H57	H36	1.001	4
H60	H37	20.190	4
H61	H38	1.837	4
H54	H39	1.687	4
H55	H40	1.601	4
H52	H41	1.505	4
H53	H42	1.329	4
H68	H43	1.099	4
H42	H44	0.709	1
H41	H45	0.709	1
H43	H46	0.709	1
H50	H47	2.347	4
H51	H48	1.001	4
H62	H49	20.190	4
H63	H50	1.837	4
H38	H51	1.180	1
H40	H52	1.180	1
H39	H53	1.180	1
H48	H54	1.687	4
H49	H55	1.601	4
H35	H56	0.910	1
H37	H57	0.910	1
H36	H58	0.910	1
H58	H59	2.347	4
H59	H60	2.347	4
H66	H61	5.718	1
H44	H62	1.505	4
H45	H63	1.329	4
H46	H64	1.099	4
H47	H65	1.001	4
H67	H66	20.190	4
H31	H67	0.865	1
H30	H68	0.865	1
H29	H69	0.865	1
H34	H70	0.865	1
H33	H71	0.865	1
H32	H72	0.865	1

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

Download time domain data: bmse000519_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: bmse000519_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: bmse000519_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: bmse000519_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: bmse000519_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: bmse000519_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: bmse000519_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: bmse000519_8.zip