Metaldehyde (C2H4O)

View large 3D structure

BMRB entry bmse000647

Entry DOI: doi:10.13018/BMSE000647
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000647.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000647.mol

All files for

bmse000647

Time Domain Data:

bmse000647.zip

View the GISSMO record for this entry.

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 - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C1C220.7921
C1C220.5781
C2C3177.5081
C2C398.4681
H5H42.1041
H5H41.3951
H6H52.1041
H6H51.3951
H4H62.1041
H4H61.3951
H7H79.8001
H7H75.0501

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000647_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000647_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000647_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000647_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000647_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000647_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 7
Download time domain data: bmse000647_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 8
Download time domain data: bmse000647_8.zip