5-Methylfuran-2-carbaldehyde (C6H6O2)

5-Methylfuran-2-carbaldehyde bmse001191 - Data

View large 3D structure

BMRB entry bmse001191

Entry DOI: doi:10.13018/BMSE001191
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001191.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001191.mol

All files for

bmse001191

Time Domain Data:

bmse001191.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 Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C5	160.2467	1
C2	110.2209	1
C6	153.1682	1
C3	124.638	1
C1	13.7926	1
C4	177.3359	1
H12	6.3839	1
H13	7.3334	1
H11	2.399	1
H9	2.399	1
H10	2.399	1
H14	9.513	1

NMR experiments

1: 1D 1H
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001191_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY

Download time domain data: bmse001191_2.zip

3: 1D 13C
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001191_3.zip

4: 1D DEPT90
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001191_4.zip

5: 1D DEPT135
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001191_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC

Download time domain data: bmse001191_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001191_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC

Download time domain data: bmse001191_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY

Download time domain data: bmse001191_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001191_10.zip