Taurocholic Acid (C26H45NO7S)

View large 3D structure

BMRB entry bmse000927

Entry DOI: doi:10.13018/BMSE000927
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000927.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000927.mol

All files for

bmse000927

Time Domain Data:

bmse000927.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C26	C10	45.609	4
C26	C10	34.270	4
C19	C11	41.400	4
C19	C11	41.22	4
C19	C11	26.072	4
C24	C12	41.400	4
C24	C12	41.22	4
C24	C12	26.072	4
C20	C13	41.400	4
C20	C13	41.22	4
C20	C13	26.072	4
C25	C14	45.609	4
C25	C14	34.270	4
C18	C15	45.969	1
C22	C16	70.859	1
C14	C17	35.194	4
C14	C17	34.747	4
C14	C17	32.570	4
C14	C17	30.274	4
C14	C17	28.422	4
C14	C17	27.188	4
C14	C17	22.698	4
C16	C18	41.400	4
C16	C18	41.22	4
C16	C18	26.072	4
C6	C19	35.194	4
C6	C19	34.747	4
C6	C19	32.570	4
C6	C19	30.274	4
C6	C19	28.422	4
C6	C19	27.188	4
C6	C19	22.698	4
C21	C20	66.112	1
C5	C21	35.194	4
C5	C21	34.747	4
C5	C21	32.570	4
C5	C21	30.274	4
C5	C21	28.422	4
C5	C21	27.188	4
C5	C21	22.698	4
C13	C22	35.194	4
C13	C22	34.747	4
C13	C22	32.570	4
C13	C22	30.274	4
C13	C22	28.422	4
C13	C22	27.188	4
C13	C22	22.698	4
C9	C23	35.194	4
C9	C23	34.747	4
C9	C23	32.570	4
C9	C23	30.274	4
C9	C23	28.422	4
C9	C23	27.188	4
C9	C23	22.698	4
C3	C24	12.236	1
C15	C25	35.043	1
C12	C26	35.194	4
C12	C26	34.747	4
C12	C26	32.570	4
C12	C26	30.274	4
C12	C26	28.422	4
C12	C26	27.188	4
C12	C26	22.698	4
C2	C27	22.518	1
C8	C28	35.194	4
C8	C28	34.747	4
C8	C28	32.570	4
C8	C28	30.274	4
C8	C28	28.422	4
C8	C28	27.188	4
C8	C28	22.698	4
C17	C29	70.316	1
C4	C30	31.483	1
C1	C31	16.983	1
C7	C32	35.194	4
C7	C32	34.747	4
C7	C32	32.570	4
C7	C32	30.274	4
C7	C32	28.422	4
C7	C32	27.188	4
C7	C32	22.698	4
C23	C33	172.078	1
C10	C34	35.319	1
C11	C35	50.485	1
H71	H36	2.140	4
H71	H36	1.947	4
H75	H37	2.140	4
H75	H37	1.947	4
H72	H38	2.140	4
H72	H38	1.947	4
H70	H39	2.216	4
H70	H39	1.627	4
H70	H39	0.956	4
H70	H39	0.848	4
H70	H39	1.305	4
H70	H39	2.059	4
H70	H39	1.768	4
H74	H40	3.779	1
H65	H41	2.216	4
H65	H41	1.627	4
H65	H41	0.956	4
H65	H41	0.848	4
H65	H41	1.305	4
H65	H41	2.059	4
H65	H41	1.768	4
H65	H41	1.947	4
H66	H42	2.216	4
H66	H42	1.627	4
H66	H42	0.956	4
H66	H42	0.848	4
H66	H42	1.305	4
H66	H42	2.059	4
H66	H42	1.768	4
H66	H42	1.947	4
H68	H43	2.140	4
H68	H43	1.947	4
H49	H44	2.216	4
H49	H44	1.627	4
H49	H44	0.956	4
H49	H44	0.848	4
H49	H44	1.305	4
H49	H44	2.059	4
H49	H44	1.768	4
H49	H44	1.947	4
H50	H45	2.216	4
H50	H45	1.627	4
H50	H45	0.956	4
H50	H45	0.848	4
H50	H45	1.305	4
H50	H45	2.059	4
H50	H45	1.768	4
H50	H45	1.947	4
H73	H46	3.610	1
H47	H47	2.216	4
H47	H47	1.627	4
H47	H47	0.956	4
H47	H47	0.848	4
H47	H47	1.305	4
H47	H47	2.059	4
H47	H47	1.768	4
H47	H47	1.947	4
H48	H48	2.216	4
H48	H48	1.627	4
H48	H48	0.956	4
H48	H48	0.848	4
H48	H48	1.305	4
H48	H48	2.059	4
H48	H48	1.768	4
H48	H48	1.947	4
H63	H49	2.216	4
H63	H49	1.627	4
H63	H49	0.956	4
H63	H49	0.848	4
H63	H49	1.305	4
H63	H49	2.059	4
H63	H49	1.768	4
H63	H49	1.947	4
H64	H50	2.216	4
H64	H50	1.627	4
H64	H50	0.956	4
H64	H50	0.848	4
H64	H50	1.305	4
H64	H50	2.059	4
H64	H50	1.768	4
H64	H50	1.947	4
H55	H51	2.216	4
H55	H51	1.627	4
H55	H51	0.956	4
H55	H51	0.848	4
H55	H51	1.305	4
H55	H51	2.059	4
H55	H51	1.768	4
H55	H51	1.947	4
H56	H52	2.216	4
H56	H52	1.627	4
H56	H52	0.956	4
H56	H52	0.848	4
H56	H52	1.305	4
H56	H52	2.059	4
H56	H52	1.768	4
H56	H52	1.947	4
H44	H53	0.580	1
H42	H54	0.580	1
H43	H55	0.580	1
H67	H56	2.216	4
H67	H56	1.627	4
H67	H56	0.956	4
H67	H56	0.848	4
H67	H56	1.305	4
H67	H56	2.059	4
H67	H56	1.768	4
H61	H57	2.216	4
H61	H57	1.627	4
H61	H57	0.956	4
H61	H57	0.848	4
H61	H57	1.305	4
H61	H57	2.059	4
H61	H57	1.768	4
H61	H57	1.947	4
H62	H58	2.216	4
H62	H58	1.627	4
H62	H58	0.956	4
H62	H58	0.848	4
H62	H58	1.305	4
H62	H58	2.059	4
H62	H58	1.768	4
H62	H58	1.947	4
H39	H59	0.808	1
H41	H60	0.808	1
H40	H61	0.808	1
H53	H62	2.216	4
H53	H62	1.627	4
H53	H62	0.956	4
H53	H62	0.848	4
H53	H62	1.305	4
H53	H62	2.059	4
H53	H62	1.768	4
H53	H62	1.947	4
H54	H63	2.216	4
H54	H63	1.627	4
H54	H63	0.956	4
H54	H63	0.848	4
H54	H63	1.305	4
H54	H63	2.059	4
H54	H63	1.768	4
H54	H63	1.947	4
H69	H64	3.178	1
H36	H69	0.916	1
H37	H70	0.916	1
H38	H71	0.916	1
H57	H76	3.275	1
H58	H77	3.275	1
H59	H78	2.522	1
H60	H79	2.522	1

NMR experiments

1: 1D 1H
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000927_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000927_2.zip

3: 1D 13C
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000927_3.zip

4: 1D DEPT90
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000927_4.zip

5: 1D DEPT135
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000927_5.zip

6: 2D [1H,13C]-HSQC
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000927_6.zip

7: 2D [1H,13C]-HMBC
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000927_7.zip

8: 2D [1H,1H]-COSY
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000927_8.zip

9: 2D [1H,13C]-HMQC
Sample: 54mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000927_9.zip