17-alpha-hydroxyprogesterone (C21H30O3)

View large 3D structure

BMRB entry bmse000472

Entry DOI: doi:10.13018/BMSE000472
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000472.str

NMR-STAR

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Structure file (mol/sdf):

bmse000472.mol

All files for

bmse000472

Time Domain Data:

bmse000472.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
C20C448.111
C18C549.9841
C16C635.4821
C17C753.3171
C21C889.8381
C19C938.5811
C10C1030.0851
C7C1120.5161
C8C1235.7034
C11C1333.9294
C5C1433.4884
C3C1515.3931
C14C16171.1471
C4C1732.8354
C9C1832.0114
C2C1917.4071
C13C20211.6361
C6C2123.9214
C12C22123.9221
C15C23199.6041
C1C2427.8591
H53H251.6934
H51H262.276
H52H270.9831
H46H282.9844
H47H292.6924
H40H302.3614
H41H312.0314
H42H321.6934
H43H331.3894
H48H341.1044
H49H352.9844
H36H362.6924
H37H372.3614
H31H380.7531
H33H390.7531
H32H400.7531
H34H412.0314
H35H421.6934
H44H431.3894
H45H441.1044
H28H451.1911
H30H461.1911
H29H471.1911
H38H492.9844
H39H502.6924
H50H515.7341
H26H522.2761
H25H532.2761
H27H542.2761

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: bmse000472_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: bmse000472_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: bmse000472_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: bmse000472_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: bmse000472_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: bmse000472_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: bmse000472_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: bmse000472_8.zip