Beta-sitosterol (C29H50O)

BMRB entry bmse000477

Entry DOI: doi:10.13018/BMSE000477
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

bmse000477

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
C29	C2	39.159	4
C26	C3	56.763	4
C24	C4	56.047	4
C27	C5	50.121	4
C25	C6	45.818	4
C17	C7	39.770	4
C28	C8	39.159	4
C13	C9	37.252	4
C15	C10	33.933	4
C12	C11	29.127	4
C11	C12	28.255	4
C20	C13	36.150	4
C6	C14	31.901	4
C22	C15	143.412	1
C16	C16	26.051	4
C10	C17	124.379	1
C5	C18	11.859	4
C18	C19	44.944	1
C8	C20	24.305	4
C14	C21	23.051	4
C23	C22	74.453	1
C4	C23	19.828	4
C9	C24	21.079	4
C21	C25	31.901	4
C19	C26	31.639	4
C7	C27	39.770	4
C2	C28	19.033	4
C3	C29	18.781	4
C1	C30	14.648	1
H78	H31	1.998	4
H76	H32	1.841	4
H79	H33	1.544	4
H77	H34	1.157	4
H68	H35	1.998	4
H69	H36	1.841	4
H60	H37	1.544	4
H61	H38	1.157	4
H64	H39	1.998	4
H65	H40	1.841	4
H58	H41	1.544	4
H59	H42	1.157	4
H56	H43	1.998	4
H57	H44	1.841	4
H73	H45	1.008	4
H46	H46	1.008	4
H47	H47	0.921	4
H48	H48	0.828	4
H66	H49	1.544	4
H67	H50	1.157	4
H55	H51	5.351	1
H45	H52	0.679	4
H43	H53	1.008	4
H44	H54	0.921	4
H70	H55	2.257	1
H71	H56	2.257	1
H51	H57	1.998	4
H52	H58	1.841	4
H62	H59	1.544	4
H63	H60	1.157	4
H75	H61	3.523	1
H42	H62	0.828	4
H41	H63	0.679	4
H40	H64	1.008	4
H53	H65	1.998	4
H54	H66	1.841	4
H74	H67	0.921	4
H72	H69	0.828	4
H49	H70	1.544	4
H50	H71	1.157	4
H34	H72	0.921	4
H35	H73	0.828	4
H36	H74	0.679	4
H38	H75	1.008	4
H39	H76	0.921	4
H37	H77	0.828	4
H32	H78	0.679	4
H31	H79	1.008	4
H33	H80	0.921	4

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

Download time domain data: bmse000477_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: bmse000477_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: bmse000477_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: bmse000477_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: bmse000477_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: bmse000477_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: bmse000477_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: bmse000477_8.zip