Deoxycholic Acid (C24H40O4)

View large 3D structure

BMRB entry bmse000833

Entry DOI: doi:10.13018/BMSE000833
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000833.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000833.mol

All files for

bmse000833

Time Domain Data:

bmse000833.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C24	C5	47.555	1
C19	C6	49.278	1
C17	C7	37.446	4
C17	C7	36.723	4
C17	C7	34.808	4
C20	C8	37.446	4
C20	C8	36.723	4
C20	C8	34.808	4
C23	C9	35.313	1
C18	C10	48.113	1
C21	C11	74.035	1
C13	C12	37.192	4
C13	C12	36.447	4
C13	C12	32.309	4
C13	C12	31.997	4
C13	C12	31.064	4
C13	C12	29.906	4
C13	C12	28.651	4
C13	C12	27.480	4
C15	C13	43.623	1
C8	C14	24.883	1
C6	C15	37.192	4
C6	C15	36.447	4
C6	C15	32.309	4
C6	C15	31.997	4
C6	C15	31.064	4
C6	C15	29.906	4
C6	C15	28.651	4
C6	C15	27.480	4
C7	C16	28.420	1
C5	C17	37.192	4
C5	C17	36.447	4
C5	C17	32.309	4
C5	C17	31.997	4
C5	C17	31.064	4
C5	C17	29.906	4
C5	C17	28.651	4
C5	C17	27.480	4
C11	C18	37.192	4
C11	C18	36.447	4
C11	C18	32.309	4
C11	C18	31.997	4
C11	C18	31.064	4
C11	C18	29.906	4
C11	C18	28.651	4
C11	C18	27.480	4
C3	C19	13.215	1
C14	C20	37.446	4
C14	C20	36.723	4
C14	C20	34.808	4
C12	C21	37.192	4
C12	C21	36.447	4
C12	C21	32.309	4
C12	C21	31.997	4
C12	C21	31.064	4
C12	C21	29.906	4
C12	C21	28.651	4
C12	C21	27.480	4
C2	C22	23.737	1
C10	C23	37.192	4
C10	C23	36.447	4
C10	C23	32.309	4
C10	C23	31.997	4
C10	C23	31.064	4
C10	C23	29.906	4
C10	C23	28.651	4
C10	C23	27.480	4
C16	C24	72.543	1
C4	C25	37.192	4
C4	C25	36.447	4
C4	C25	32.309	4
C4	C25	31.997	4
C4	C25	31.064	4
C4	C25	29.906	4
C4	C25	28.651	4
C4	C25	27.480	4
C1	C26	17.566	1
C9	C27	37.192	4
C9	C27	36.447	4
C9	C27	32.309	4
C9	C27	31.997	4
C9	C27	31.064	4
C9	C27	29.906	4
C9	C27	28.651	4
C9	C27	27.480	4
C22	C28	178.255	1
H63	H29	1.614	4
H61	H30	1.825	4
H61	H30	1.448	4
H61	H30	1.129	4
H64	H31	1.825	4
H64	H31	1.448	4
H64	H31	1.129	4
H62	H32	1.825	4
H62	H32	1.448	4
H62	H32	1.129	4
H65	H33	3.954	1
H56	H34	1.825	4
H56	H34	1.448	4
H56	H34	1.129	4
H57	H35	1.825	4
H57	H35	1.448	4
H57	H35	1.129	4
H59	H36	1.825	4
H59	H36	1.448	4
H59	H36	1.129	4
H46	H37	1.614	4
H47	H38	1.614	4
H42	H39	1.825	4
H42	H39	1.448	4
H42	H39	1.129	4
H43	H40	1.825	4
H43	H40	1.448	4
H43	H40	1.129	4
H44	H41	1.825	4
H44	H41	1.448	4
H44	H41	1.129	4
H45	H42	1.825	4
H45	H42	1.448	4
H45	H42	1.129	4
H40	H43	1.825	4
H40	H43	1.448	4
H40	H43	1.129	4
H41	H44	1.825	4
H41	H44	1.448	4
H41	H44	1.129	4
H52	H45	1.825	4
H52	H45	1.448	4
H52	H45	1.129	4
H53	H46	1.825	4
H53	H46	1.448	4
H53	H46	1.129	4
H35	H47	0.707	1
H37	H48	0.707	1
H36	H49	0.707	1
H58	H50	1.825	4
H58	H50	1.448	4
H58	H50	1.129	4
H54	H51	1.825	4
H54	H51	1.448	4
H54	H51	1.129	4
H55	H52	1.825	4
H55	H52	1.448	4
H55	H52	1.129	4
H32	H53	0.928	1
H34	H54	0.928	1
H33	H55	0.928	1
H50	H56	1.825	4
H50	H56	1.448	4
H50	H56	1.129	4
H51	H57	1.825	4
H51	H57	1.448	4
H51	H57	1.129	4
H60	H58	3.954	1
H38	H60	1.825	4
H38	H60	1.448	4
H38	H60	1.129	4
H39	H61	1.825	4
H39	H61	1.448	4
H39	H61	1.129	4
H29	H62	1.004	1
H30	H63	1.004	1
H31	H64	1.004	1
H48	H66	2.340	1
H48	H66	2.202	1
H49	H67	2.340	1
H49	H67	2.202	1

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H, 0.5 mM

Download time domain data: bmse000833_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 1D 1H, 2.0 mM

Download time domain data: bmse000833_2.zip

3: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000833_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 2D [1H,1H]-TOCSY

Download time domain data: bmse000833_4.zip

5: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000833_5.zip

6: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000833_6.zip

7: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000833_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,13C]-HSQC

Download time domain data: bmse000833_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMBC

Download time domain data: bmse000833_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,1H]-COSY

Download time domain data: bmse000833_10.zip