Cortisone (C21H28O5)

Cortisone bmse000663 - Data

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BMRB entry bmse000663

Entry DOI: doi:10.13018/BMSE000663
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000663.str

NMR-STAR

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Structure file (mol/sdf):

bmse000663.mol

All files for

bmse000663

Time Domain Data:

bmse000663.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom ID	Author Nomenclature	Value	Ambiguity Code
C15	C6	50.629	1
C20	C7	51.881	1
C14	C8	37.339	1
C18	C9	62.897	1
C21	C10	89.133	1
C19	C11	39.033	1
C6	C12	23.897	1
C10	C13	51.027	1
C8	C14	35.422	4
C4	C15	35.422	4
C16	C16	210.272	1
C2	C17	16.102	1
C12	C18	169.317	1
C3	C19	35.255	4
C7	C20	34.293	4
C1	C21	17.555	1
C17	C22	212.496	1
C5	C23	33.308	4
C9	C24	124.849	1
C13	C25	198.674	1
C11	C26	67.829	1
H51	H27	2.463	4
H50	H28	2.311	4
H52	H29	2.148	4
H39	H30	2.042	4
H40	H31	1.921	4
H46	H32	2.463	4
H47	H33	2.311	4
H43	H34	2.463	4
H44	H35	2.311	4
H35	H36	2.463	4
H36	H37	2.311	4
H30	H38	0.601	1
H32	H39	0.601	1
H31	H40	0.601	1
H33	H41	2.148	4
H34	H42	2.042	4
H41	H43	1.921	4
H42	H44	1.735	4
H27	H45	1.426	1
H29	H46	1.426	1
H28	H47	1.426	1
H54	H48	1.735	4
H37	H49	1.489	4
H38	H50	1.322	4
H45	H51	5.636	1
H48	H52	4.609	2
H49	H53	4.225	2

NMR experiments

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

Download time domain data: bmse000663_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 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: bmse000663_2.zip

3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000663_3.zip

4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000663_4.zip

5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000663_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 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: bmse000663_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 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: bmse000663_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 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: bmse000663_8.zip