5-pregnen-3-beta-ol-20-one (C21H32O2)

View large 3D structure

BMRB entry bmse000476

Entry DOI: doi:10.13018/BMSE000476
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000476.str

NMR-STAR

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Structure file (mol/sdf):

bmse000476.mol

All files for

bmse000476

Time Domain Data:

bmse000476.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
C21C344.3311
C18C457.2331
C16C532.1721
C19C650.2931
C20C736.8371
C11C839.1541
C17C964.0281
C9C1037.5824
C7C1132.0914
C6C1223.1291
C5C1324.8144
C14C14141.1041
C3C1513.5531
C10C1621.4074
C4C17121.6991
C2C1819.7131
C12C1942.5601
C8C2037.5824
C13C21209.9561
C15C2271.9951
C1C2331.9131
H53H241.1514
H51H252.0094
H54H261.0011
H46H271.8464
H47H281.5684
H52H292.5241
H42H301.1514
H43H312.0094
H38H321.8464
H39H331.5684
H36H342.2034
H37H352.2034
H34H361.1514
H35H372.0094
H30H380.6231
H32H390.6231
H31H400.6231
H44H411.8464
H45H421.5684
H33H435.3421
H27H441.0011
H29H451.0011
H28H461.0011
H48H472.2034
H49H482.2034
H40H491.1514
H41H502.0094
H50H513.5191
H25H522.1161
H26H532.1161
H24H542.1161

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: bmse000476_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: bmse000476_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: bmse000476_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: bmse000476_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: bmse000476_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: bmse000476_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: bmse000476_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: bmse000476_8.zip