Estrone (C18H22O2)

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BMRB entry bmse000549

Entry DOI: doi:10.13018/BMSE000549
Data source: Madison Metabolomics Consortium - Francisca Jofre, Marine Ellin, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000549.str

NMR-STAR

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Structure file (mol/sdf):

bmse000549.mol

All files for

bmse000549

Time Domain Data:

bmse000549.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
C16C351.1481
C18C448.4461
C15C539.4161
C14C644.9271
C9C732.6541
C6C822.1591
C8C926.7731
C4C1027.3731
C17C11219.5171
C7C1236.0901
C1C1314.1521
C13C14131.5991
C2C1530.2231
C11C16138.4051
C5C17127.1021
C10C18116.0211
C3C19113.7031
C12C20156.0931
H41H211.5074
H40H221.5074
H39H232.2111
H36H241.8484
H37H251.5074
H30H262.0134
H31H271.5074
H34H282.4204
H35H291.5074
H27H302.0134
H28H311.5074
H32H322.4204
H33H332.0134
H23H340.9031
H22H350.9031
H21H360.9031
H24H372.8322
H25H382.8322
H29H397.1161
H38H406.5541
H26H416.6141
H42H427.9601

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: bmse000549_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: bmse000549_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: bmse000549_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: bmse000549_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: bmse000549_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: bmse000549_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: bmse000549_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: bmse000549_8.zip