Adrenosterone (C19H24O3)

View large 3D structure

BMRB entry bmse000522

Entry DOI: doi:10.13018/BMSE000522
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000522.str

NMR-STAR

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Structure file (mol/sdf):

bmse000522.mol

All files for

bmse000522

Time Domain Data:

bmse000522.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
C13C436.3011
C14C549.8101
C17C663.3211
C19C738.3134
C18C838.3134
C4C935.9624
C10C1050.4121
C5C1121.5781
C15C12199.4861
C11C13167.8481
C3C1434.7154
C16C15216.8131
C6C1633.7064
C8C1731.9934
C2C1814.6801
C1C1917.3081
C7C2030.9214
C9C21124.8221
C12C22207.5381
H44H232.7724
H45H242.5814
H46H252.4824
H31H262.3124
H32H272.1134
H42H281.9074
H43H291.6724
H33H301.3184
H34H312.7724
H29H322.5814
H30H332.4824
H35H342.3124
H36H352.1134
H39H361.9074
H40H371.6724
H27H380.8861
H26H390.8861
H28H400.8861
H23H411.4381
H25H421.4381
H24H431.4381
H37H441.3184
H38H452.7724
H41H465.7471

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: bmse000522_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: bmse000522_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: bmse000522_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: bmse000522_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: bmse000522_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: bmse000522_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: bmse000522_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: bmse000522_8.zip