Scopoletin (C10H8O4)

Scopoletin bmse001129 - Data

View large 3D structure

BMRB entry bmse001129

Entry DOI: doi:10.13018/BMSE001129
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001129.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001129.mol

All files for

bmse001129

Time Domain Data:

bmse001129.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C6110.53321
C8149.48791
C4102.75321
C9145.22461
C5109.50991
C2111.69571
C7151.11021
C3144.50521
C10160.68841
C155.96321
H226.78281
H207.22151
H216.23071
H187.91281
H193.81811
H173.81811
H153.81811

NMR experiments

1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 1
Download time domain data: bmse001129_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 2
Download time domain data: bmse001129_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 3
Download time domain data: bmse001129_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 4
Download time domain data: bmse001129_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 5
Download time domain data: bmse001129_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 6
Download time domain data: bmse001129_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001129_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 8
Download time domain data: bmse001129_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 9
Download time domain data: bmse001129_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 10
Download time domain data: bmse001129_10.zip