Coumestrol (C15H8O5)

Coumestrol bmse001216 - Data

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BMRB entry bmse001216

Entry DOI: doi:10.13018/BMSE001216
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001216.str

NMR-STAR

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Structure file (mol/sdf):

bmse001216.mol

All files for

bmse001216

Time Domain Data:

bmse001216.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1114.17941
C2114.29921
C3121.60551
C4123.08971
C599.07711
C6103.76421
C7157.04911
C8161.54071
C9115.87851
C10105.57581
C11157.15391
C12155.46031
C13103.17671
C14161.11
C15160.23641
H216.97261
H226.94771
H237.81811
H247.85631
H257.12471
H266.94041

NMR experiments

1: 1D 1H
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001216_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001216_2.zip

3: 1D 13C
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001216_3.zip

4: 1D DEPT90
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001216_4.zip

5: 1D DEPT135
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001216_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001216_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001216_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001216_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001216_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001216_10.zip