Cortexolone (C21H30O4)

View large 3D structure

BMRB entry bmse000512

Entry DOI: doi:10.13018/BMSE000512
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000512.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000512.mol

All files for

bmse000512

Time Domain Data:

bmse000512.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C20C548.5691
C17C650.3071
C15C735.6544
C16C853.3221
C21C989.0391
C19C1038.5801
C9C1134.5524
C6C1220.5571
C7C1323.7341
C10C1433.9011
C4C1532.7824
C2C1615.0171
C13C17171.1791
C3C1832.0154
C8C1930.1224
C1C2017.3841
C18C21212.4331
C5C2235.6544
C11C23123.9301
C14C24199.7551
C12C2567.4531
H53H262.6794
H51H272.3624
H52H280.9731
H44H292.0364
H45H301.7324
H38H311.4074
H39H321.1034
H40H332.6794
H41H342.3624
H46H352.0364
H47H361.7324
H34H371.4074
H35H381.1034
H31H390.7051
H29H400.7051
H30H410.7051
H32H422.6794
H33H432.3624
H42H442.0364
H43H451.7324
H28H461.1891
H26H471.1891
H27H481.1891
H36H501.4074
H37H511.1034
H48H525.7331
H49H534.3282
H50H544.2892

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000512_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000512_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000512_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000512_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000512_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000512_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000512_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000512_8.zip