21-Hydroxypregnenolone (C21H32O3)

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BMRB entry bmse000749

Entry DOI: doi:10.13018/BMSE000749
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000749.str

NMR-STAR

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Structure file (mol/sdf):

bmse000749.mol

All files for

bmse000749

Time Domain Data:

bmse000749.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C21C436.491
C16C556.931
C15C649.8594
C15C631.8304
C17C749.8594
C17C731.8304
C20C844.741
C18C959.191
C10C1042.1514
C10C1038.5224
C10C1037.2024
C10C1031.7304
C10C1031.5284
C10C1024.5824
C10C1022.9144
C10C1020.9594
C8C1142.1514
C8C1138.5224
C8C1137.2024
C8C1131.7304
C8C1131.5284
C8C1124.5824
C8C1122.9144
C8C1120.9594
C5C1242.1514
C5C1238.5224
C5C1237.2024
C5C1231.7304
C5C1231.5284
C5C1224.5824
C5C1222.9144
C5C1220.9594
C6C1342.1514
C6C1338.5224
C6C1337.2024
C6C1331.7304
C6C1331.5284
C6C1324.5824
C6C1322.9144
C6C1320.9594
C4C1442.1514
C4C1438.5224
C4C1437.2024
C4C1431.7304
C4C1431.5284
C4C1424.5824
C4C1422.9144
C4C1420.9594
C13C15140.771
C2C1613.351
C9C1742.1514
C9C1738.5224
C9C1737.2024
C9C1731.7304
C9C1731.5284
C9C1724.5824
C9C1722.9144
C9C1720.9594
C3C18121.261
C1C1919.391
C11C2042.1514
C11C2038.5224
C11C2037.2024
C11C2031.7304
C11C2031.5284
C11C2024.5824
C11C2022.9144
C11C2020.9594
C19C21210.321
C7C2242.1514
C7C2238.5224
C7C2237.2024
C7C2231.7304
C7C2231.5284
C7C2224.5824
C7C2222.9144
C7C2220.9594
C14C2371.6351
C12C2469.4281
H52H251.1194
H51H260.9754
H51H262.0104
H51H261.8514
H51H261.5464
H53H270.9754
H53H272.0104
H53H271.8514
H53H271.5464
H54H282.4641
H44H291.1194
H44H292.0104
H44H291.8514
H44H291.5464
H44H292.3084
H44H292.2364
H44H291.9214
H44H291.7524
H44H291.3454
H44H291.0084
H45H301.1194
H45H302.0104
H45H301.8514
H45H301.5464
H45H302.3084
H45H302.2364
H45H301.9214
H45H301.7524
H45H301.3454
H45H301.0084
H40H311.1194
H40H312.0104
H40H311.8514
H40H311.5464
H40H312.3084
H40H312.2364
H40H311.9214
H40H311.7524
H40H311.3454
H40H311.0084
H41H321.1194
H41H322.0104
H41H321.8514
H41H321.5464
H41H322.3084
H41H322.2364
H41H321.9214
H41H321.7524
H41H321.3454
H41H321.0084
H34H331.1194
H34H332.0104
H34H331.8514
H34H331.5464
H34H332.3084
H34H332.2364
H34H331.9214
H34H331.7524
H34H331.3454
H34H331.0084
H35H341.1194
H35H342.0104
H35H341.8514
H35H341.5464
H35H342.3084
H35H342.2364
H35H341.9214
H35H341.7524
H35H341.3454
H35H341.0084
H36H351.1194
H36H352.0104
H36H351.8514
H36H351.5464
H36H352.3084
H36H352.2364
H36H351.9214
H36H351.7524
H36H351.3454
H36H351.0084
H37H361.1194
H37H362.0104
H37H361.8514
H37H361.5464
H37H362.3084
H37H362.2364
H37H361.9214
H37H361.7524
H37H361.3454
H37H361.0084
H32H371.1194
H32H372.0104
H32H371.8514
H32H371.5464
H32H372.3084
H32H372.2364
H32H371.9214
H32H371.7524
H32H371.3454
H32H371.0084
H33H381.1194
H33H382.0104
H33H381.8514
H33H381.5464
H33H382.3084
H33H382.2364
H33H381.9214
H33H381.7524
H33H381.3454
H33H381.0084
H28H390.6551
H30H400.6551
H29H410.6551
H42H421.1194
H42H422.0104
H42H421.8514
H42H421.5464
H42H422.3084
H42H422.2364
H42H421.9214
H42H421.7524
H42H421.3454
H42H421.0084
H43H431.1194
H43H432.0104
H43H431.8514
H43H431.5464
H43H432.3084
H43H432.2364
H43H431.9214
H43H431.7524
H43H431.3454
H43H431.0084
H31H445.3511
H27H451.011
H26H461.011
H25H471.011
H46H481.1194
H46H482.0104
H46H481.8514
H46H481.5464
H46H482.3084
H46H482.2364
H46H481.9214
H46H481.7524
H46H481.3454
H46H481.0084
H47H491.1194
H47H492.0104
H47H491.8514
H47H491.5464
H47H492.3084
H47H492.2364
H47H491.9214
H47H491.7524
H47H491.3454
H47H491.0084
H38H501.1194
H38H502.0104
H38H501.8514
H38H501.5464
H38H502.3084
H38H502.2364
H38H501.9214
H38H501.7524
H38H501.3454
H38H501.0084
H39H511.1194
H39H512.0104
H39H511.8514
H39H511.5464
H39H512.3084
H39H512.2364
H39H511.9214
H39H511.7524
H39H511.3454
H39H511.0084
H50H523.5271
H48H534.1971
H49H544.1971

NMR experiments

1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000749_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000749_2.zip

3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000749_3.zip

4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000749_4.zip

5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000749_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000749_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000749_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000749_8.zip