21-Hydroxypregnenolone (C21H32O3)

21-Hydroxypregnenolone bmse000749 - Data

View large 3D structure

BMRB entry bmse000749

Entry DOI: doi:10.13018/BMSE000749
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000749.str

NMR-STAR

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Structure file (mol/sdf):

bmse000749.mol

All files for

bmse000749

Time Domain Data:

bmse000749.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C21	C4	36.49	1
C16	C5	56.93	1
C15	C6	49.859	4
C15	C6	31.830	4
C17	C7	49.859	4
C17	C7	31.830	4
C20	C8	44.74	1
C18	C9	59.19	1
C10	C10	42.151	4
C10	C10	38.522	4
C10	C10	37.202	4
C10	C10	31.730	4
C10	C10	31.528	4
C10	C10	24.582	4
C10	C10	22.914	4
C10	C10	20.959	4
C8	C11	42.151	4
C8	C11	38.522	4
C8	C11	37.202	4
C8	C11	31.730	4
C8	C11	31.528	4
C8	C11	24.582	4
C8	C11	22.914	4
C8	C11	20.959	4
C5	C12	42.151	4
C5	C12	38.522	4
C5	C12	37.202	4
C5	C12	31.730	4
C5	C12	31.528	4
C5	C12	24.582	4
C5	C12	22.914	4
C5	C12	20.959	4
C6	C13	42.151	4
C6	C13	38.522	4
C6	C13	37.202	4
C6	C13	31.730	4
C6	C13	31.528	4
C6	C13	24.582	4
C6	C13	22.914	4
C6	C13	20.959	4
C4	C14	42.151	4
C4	C14	38.522	4
C4	C14	37.202	4
C4	C14	31.730	4
C4	C14	31.528	4
C4	C14	24.582	4
C4	C14	22.914	4
C4	C14	20.959	4
C13	C15	140.77	1
C2	C16	13.35	1
C9	C17	42.151	4
C9	C17	38.522	4
C9	C17	37.202	4
C9	C17	31.730	4
C9	C17	31.528	4
C9	C17	24.582	4
C9	C17	22.914	4
C9	C17	20.959	4
C3	C18	121.26	1
C1	C19	19.39	1
C11	C20	42.151	4
C11	C20	38.522	4
C11	C20	37.202	4
C11	C20	31.730	4
C11	C20	31.528	4
C11	C20	24.582	4
C11	C20	22.914	4
C11	C20	20.959	4
C19	C21	210.32	1
C7	C22	42.151	4
C7	C22	38.522	4
C7	C22	37.202	4
C7	C22	31.730	4
C7	C22	31.528	4
C7	C22	24.582	4
C7	C22	22.914	4
C7	C22	20.959	4
C14	C23	71.635	1
C12	C24	69.428	1
H52	H25	1.119	4
H51	H26	0.975	4
H51	H26	2.010	4
H51	H26	1.851	4
H51	H26	1.546	4
H53	H27	0.975	4
H53	H27	2.010	4
H53	H27	1.851	4
H53	H27	1.546	4
H54	H28	2.464	1
H44	H29	1.119	4
H44	H29	2.010	4
H44	H29	1.851	4
H44	H29	1.546	4
H44	H29	2.308	4
H44	H29	2.236	4
H44	H29	1.921	4
H44	H29	1.752	4
H44	H29	1.345	4
H44	H29	1.008	4
H45	H30	1.119	4
H45	H30	2.010	4
H45	H30	1.851	4
H45	H30	1.546	4
H45	H30	2.308	4
H45	H30	2.236	4
H45	H30	1.921	4
H45	H30	1.752	4
H45	H30	1.345	4
H45	H30	1.008	4
H40	H31	1.119	4
H40	H31	2.010	4
H40	H31	1.851	4
H40	H31	1.546	4
H40	H31	2.308	4
H40	H31	2.236	4
H40	H31	1.921	4
H40	H31	1.752	4
H40	H31	1.345	4
H40	H31	1.008	4
H41	H32	1.119	4
H41	H32	2.010	4
H41	H32	1.851	4
H41	H32	1.546	4
H41	H32	2.308	4
H41	H32	2.236	4
H41	H32	1.921	4
H41	H32	1.752	4
H41	H32	1.345	4
H41	H32	1.008	4
H34	H33	1.119	4
H34	H33	2.010	4
H34	H33	1.851	4
H34	H33	1.546	4
H34	H33	2.308	4
H34	H33	2.236	4
H34	H33	1.921	4
H34	H33	1.752	4
H34	H33	1.345	4
H34	H33	1.008	4
H35	H34	1.119	4
H35	H34	2.010	4
H35	H34	1.851	4
H35	H34	1.546	4
H35	H34	2.308	4
H35	H34	2.236	4
H35	H34	1.921	4
H35	H34	1.752	4
H35	H34	1.345	4
H35	H34	1.008	4
H36	H35	1.119	4
H36	H35	2.010	4
H36	H35	1.851	4
H36	H35	1.546	4
H36	H35	2.308	4
H36	H35	2.236	4
H36	H35	1.921	4
H36	H35	1.752	4
H36	H35	1.345	4
H36	H35	1.008	4
H37	H36	1.119	4
H37	H36	2.010	4
H37	H36	1.851	4
H37	H36	1.546	4
H37	H36	2.308	4
H37	H36	2.236	4
H37	H36	1.921	4
H37	H36	1.752	4
H37	H36	1.345	4
H37	H36	1.008	4
H32	H37	1.119	4
H32	H37	2.010	4
H32	H37	1.851	4
H32	H37	1.546	4
H32	H37	2.308	4
H32	H37	2.236	4
H32	H37	1.921	4
H32	H37	1.752	4
H32	H37	1.345	4
H32	H37	1.008	4
H33	H38	1.119	4
H33	H38	2.010	4
H33	H38	1.851	4
H33	H38	1.546	4
H33	H38	2.308	4
H33	H38	2.236	4
H33	H38	1.921	4
H33	H38	1.752	4
H33	H38	1.345	4
H33	H38	1.008	4
H28	H39	0.655	1
H30	H40	0.655	1
H29	H41	0.655	1
H42	H42	1.119	4
H42	H42	2.010	4
H42	H42	1.851	4
H42	H42	1.546	4
H42	H42	2.308	4
H42	H42	2.236	4
H42	H42	1.921	4
H42	H42	1.752	4
H42	H42	1.345	4
H42	H42	1.008	4
H43	H43	1.119	4
H43	H43	2.010	4
H43	H43	1.851	4
H43	H43	1.546	4
H43	H43	2.308	4
H43	H43	2.236	4
H43	H43	1.921	4
H43	H43	1.752	4
H43	H43	1.345	4
H43	H43	1.008	4
H31	H44	5.351	1
H27	H45	1.01	1
H26	H46	1.01	1
H25	H47	1.01	1
H46	H48	1.119	4
H46	H48	2.010	4
H46	H48	1.851	4
H46	H48	1.546	4
H46	H48	2.308	4
H46	H48	2.236	4
H46	H48	1.921	4
H46	H48	1.752	4
H46	H48	1.345	4
H46	H48	1.008	4
H47	H49	1.119	4
H47	H49	2.010	4
H47	H49	1.851	4
H47	H49	1.546	4
H47	H49	2.308	4
H47	H49	2.236	4
H47	H49	1.921	4
H47	H49	1.752	4
H47	H49	1.345	4
H47	H49	1.008	4
H38	H50	1.119	4
H38	H50	2.010	4
H38	H50	1.851	4
H38	H50	1.546	4
H38	H50	2.308	4
H38	H50	2.236	4
H38	H50	1.921	4
H38	H50	1.752	4
H38	H50	1.345	4
H38	H50	1.008	4
H39	H51	1.119	4
H39	H51	2.010	4
H39	H51	1.851	4
H39	H51	1.546	4
H39	H51	2.308	4
H39	H51	2.236	4
H39	H51	1.921	4
H39	H51	1.752	4
H39	H51	1.345	4
H39	H51	1.008	4
H50	H52	3.527	1
H48	H53	4.197	1
H49	H54	4.197	1

NMR experiments

1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000749_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000749_2.zip

3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000749_3.zip

4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000749_4.zip

5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000749_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000749_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000749_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000749_8.zip