Chenodeoxycholic Acid (C24H40O4)

Chenodeoxycholic Acid bmse000908 - Data bmse001132 - Data

View large 3D structure

BMRB entry bmse000908

Entry DOI: doi:10.13018/BMSE000908
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000908.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000908.mol

All files for

bmse000908

Time Domain Data:

bmse000908.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom ID	Author Nomenclature	Value	Ambiguity Code
C18	C5	51.209	1
C24	C6	43.201	1
C22	C7	42.807	4
C22	C7	40.448	4
C22	C7	33.615	4
C19	C8	42.807	4
C19	C8	40.448	4
C19	C8	33.615	4
C23	C9	40.684	4
C23	C9	36.395	4
C23	C9	35.868	4
C23	C9	31.826	4
C23	C9	31.583	4
C23	C9	31.176	4
C23	C9	28.899	4
C23	C9	24.262	4
C23	C9	21.406	4
C17	C10	56.880	1
C15	C11	42.807	4
C15	C11	40.448	4
C15	C11	33.615	4
C11	C12	40.684	4
C11	C12	36.395	4
C11	C12	35.868	4
C11	C12	31.826	4
C11	C12	31.583	4
C11	C12	31.176	4
C11	C12	28.899	4
C11	C12	24.262	4
C11	C12	21.406	4
C9	C13	40.684	4
C9	C13	36.395	4
C9	C13	35.868	4
C9	C13	31.826	4
C9	C13	31.583	4
C9	C13	31.176	4
C9	C13	28.899	4
C9	C13	24.262	4
C9	C13	21.406	4
C20	C14	72.008	1
C20	C14	67.993	1
C6	C15	40.684	4
C6	C15	36.395	4
C6	C15	35.868	4
C6	C15	31.826	4
C6	C15	31.583	4
C6	C15	31.176	4
C6	C15	28.899	4
C6	C15	24.262	4
C6	C15	21.406	4
C5	C16	40.684	4
C5	C16	36.395	4
C5	C16	35.868	4
C5	C16	31.826	4
C5	C16	31.583	4
C5	C16	31.176	4
C5	C16	28.899	4
C5	C16	24.262	4
C5	C16	21.406	4
C13	C17	40.684	4
C13	C17	36.395	4
C13	C17	35.868	4
C13	C17	31.826	4
C13	C17	31.583	4
C13	C17	31.176	4
C13	C17	28.899	4
C13	C17	24.262	4
C13	C17	21.406	4
C10	C18	40.684	4
C10	C18	36.395	4
C10	C18	35.868	4
C10	C18	31.826	4
C10	C18	31.583	4
C10	C18	31.176	4
C10	C18	28.899	4
C10	C18	24.262	4
C10	C18	21.406	4
C3	C19	12.183	1
C14	C20	36.245	1
C12	C21	40.684	4
C12	C21	36.395	4
C12	C21	35.868	4
C12	C21	31.826	4
C12	C21	31.583	4
C12	C21	31.176	4
C12	C21	28.899	4
C12	C21	24.262	4
C12	C21	21.406	4
C2	C22	23.356	1
C8	C23	40.684	4
C8	C23	36.395	4
C8	C23	35.868	4
C8	C23	31.826	4
C8	C23	31.583	4
C8	C23	31.176	4
C8	C23	28.899	4
C8	C23	24.262	4
C8	C23	21.406	4
C16	C24	72.008	1
C16	C24	67.993	1
C4	C25	40.684	4
C4	C25	36.395	4
C4	C25	35.868	4
C4	C25	31.826	4
C4	C25	31.583	4
C4	C25	31.176	4
C4	C25	28.899	4
C4	C25	24.262	4
C4	C25	21.406	4
C1	C26	18.711	1
C7	C27	40.684	4
C7	C27	36.395	4
C7	C27	35.868	4
C7	C27	31.826	4
C7	C27	31.583	4
C7	C27	31.176	4
C7	C27	28.899	4
C7	C27	24.262	4
C7	C27	21.406	4
C21	C28	175.129	1
H52	H34	2.345	4
H52	H34	2.212	4
H52	H34	2.056	4
H52	H34	1.861	4
H52	H34	1.582	4
H52	H34	1.491	4
H52	H34	1.325	4
H52	H34	1.154	4
H53	H35	2.345	4
H53	H35	2.212	4
H53	H35	2.056	4
H53	H35	1.861	4
H53	H35	1.582	4
H53	H35	1.491	4
H53	H35	1.325	4
H53	H35	1.154	4
H48	H36	2.345	4
H48	H36	2.212	4
H48	H36	2.056	4
H48	H36	1.861	4
H48	H36	1.582	4
H48	H36	1.491	4
H48	H36	1.325	4
H48	H36	1.154	4
H49	H37	2.345	4
H49	H37	2.212	4
H49	H37	2.056	4
H49	H37	1.861	4
H49	H37	1.582	4
H49	H37	1.491	4
H49	H37	1.325	4
H49	H37	1.154	4
H64	H38	3.814	4
H64	H38	3.348	4
H42	H39	2.345	4
H42	H39	2.212	4
H42	H39	2.056	4
H42	H39	1.861	4
H42	H39	1.582	4
H42	H39	1.491	4
H42	H39	1.325	4
H42	H39	1.154	4
H43	H40	2.345	4
H43	H40	2.212	4
H43	H40	2.056	4
H43	H40	1.861	4
H43	H40	1.582	4
H43	H40	1.491	4
H43	H40	1.325	4
H43	H40	1.154	4
H40	H41	2.345	4
H40	H41	2.212	4
H40	H41	2.056	4
H40	H41	1.861	4
H40	H41	1.582	4
H40	H41	1.491	4
H40	H41	1.325	4
H40	H41	1.154	4
H41	H42	2.345	4
H41	H42	2.212	4
H41	H42	2.056	4
H41	H42	1.861	4
H41	H42	1.582	4
H41	H42	1.491	4
H41	H42	1.325	4
H41	H42	1.154	4
H56	H43	2.345	4
H56	H43	2.212	4
H56	H43	2.056	4
H56	H43	1.861	4
H56	H43	1.582	4
H56	H43	1.491	4
H56	H43	1.325	4
H56	H43	1.154	4
H57	H44	2.345	4
H57	H44	2.212	4
H57	H44	2.056	4
H57	H44	1.861	4
H57	H44	1.582	4
H57	H44	1.491	4
H57	H44	1.325	4
H57	H44	1.154	4
H50	H45	2.345	4
H50	H45	2.212	4
H50	H45	2.056	4
H50	H45	1.861	4
H50	H45	1.582	4
H50	H45	1.491	4
H50	H45	1.325	4
H50	H45	1.154	4
H51	H46	2.345	4
H51	H46	2.212	4
H51	H46	2.056	4
H51	H46	1.861	4
H51	H46	1.582	4
H51	H46	1.491	4
H51	H46	1.325	4
H51	H46	1.154	4
H35	H47	0.699	1
H37	H48	0.699	1
H36	H49	0.699
H58	H50	2.345	4
H58	H50	2.212	4
H58	H50	2.056	4
H58	H50	1.861	4
H58	H50	1.582	4
H58	H50	1.491	4
H58	H50	1.325	4
H58	H50	1.154	4
H54	H51	2.345	4
H54	H51	2.212	4
H54	H51	2.056	4
H54	H51	1.861	4
H54	H51	1.582	4
H54	H51	1.491	4
H54	H51	1.325	4
H54	H51	1.154	4
H32	H53	0.924	1
H34	H54	0.924	1
H33	H55	0.924	1
H46	H56	2.345	4
H46	H56	2.212	4
H46	H56	2.056	4
H46	H56	1.861	4
H46	H56	1.582	4
H46	H56	1.491	4
H46	H56	1.325	4
H46	H56	1.154	4
H47	H57	2.345	4
H47	H57	2.212	4
H47	H57	2.056	4
H47	H57	1.861	4
H47	H57	1.582	4
H47	H57	1.491	4
H47	H57	1.325	4
H47	H57	1.154	4
H60	H58	3.814	4
H60	H58	3.348	4
H38	H59	2.345	4
H38	H59	2.212	4
H38	H59	2.056	4
H38	H59	1.861	4
H38	H59	1.582	4
H38	H59	1.491	4
H38	H59	1.325	4
H38	H59	1.154	4
H39	H60	2.345	4
H39	H60	2.212	4
H39	H60	2.056	4
H39	H60	1.861	4
H39	H60	1.582	4
H39	H60	1.491	4
H39	H60	1.325	4
H39	H60	1.154	4
H30	H62	0.967	1
H31	H63	0.967	1
H29	H64	0.967	1
H44	H66	2.345	4
H44	H66	2.212	4
H44	H66	2.056	4
H44	H66	1.861	4
H44	H66	1.582	4
H44	H66	1.491	4
H44	H66	1.325	4
H44	H66	1.154	4
H45	H67	2.345	4
H45	H67	2.212	4
H45	H67	2.056	4
H45	H67	1.861	4
H45	H67	1.582	4
H45	H67	1.491	4
H45	H67	1.325	4
H45	H67	1.154	4

NMR experiments

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

Download time domain data: bmse000908_1.zip

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

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

Download time domain data: bmse000908_2.zip

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

Download time domain data: bmse000908_3.zip

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

Download time domain data: bmse000908_4.zip

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

Download time domain data: bmse000908_5.zip

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

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

Download time domain data: bmse000908_6.zip

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

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

Download time domain data: bmse000908_7.zip

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

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

Download time domain data: bmse000908_8.zip

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

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

Download time domain data: bmse000908_9.zip