Beta-Estradiol (C18H24O2)

BMRB entry bmse000642

Entry DOI: doi:10.13018/BMSE000642
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

NMR-STAR

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Structure file (mol/sdf):

All files for

bmse000642

Time Domain Data:

Sample and instrument details are given with the spectrum

Set 1
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C18	C3	44.374	1
C16	C4	51.253	1
C15	C5	40.363	1
C14	C6	45.255	1
C17	C7	82.158	1
C9	C8	38.078	1
C6	C9	24.123	1
C8	C10	27.587	1
C7	C11	31.353	1
C4	C12	28.472	1
C1	C13	11.962	1
C13	C14	132.402	1
C2	C15	30.658	1
C11	C16	138.751	1
C5	C17	127.364	1
C10	C18	116.274	1
C3	C19	113.904	1
C12	C20	156.250	1
H41	H21	1.347	4
H40	H22	1.347	4
H39	H23	2.135	1
H42	H24	3.662	1
H36	H25	1.347	4
H37	H26	1.926	4
H30	H27	1.347	4
H31	H28	1.674	4
H34	H29	1.348	4
H35	H30	2.287	4
H32	H31	1.348	4
H33	H32	1.981	4
H27	H33	1.348	4
H28	H34	1.855	4
H23	H35	0.785	1
H21	H36	0.785	1
H22	H37	0.785	1
H24	H38	2.762	1
H25	H39	2.762	1
H29	H41	7.100	1
H38	H42	6.532	1
H26	H43	6.598	1

1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_2.zip

3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_3.zip

4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_4.zip

5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000642_8.zip