Methyl Sinapate (C12H14O5)

View large 3D structure

BMRB entry bmse000589

Entry DOI: doi:10.13018/BMSE000589
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000589.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000589.mol

All files for

bmse000589

Time Domain Data:

bmse000589.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 DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C8C6124.8011
C9C7148.4661
C10C8148.4661
C7C9106.7211
C6C10106.7211
C12C11138.7661
C4C12145.8791
C5C13115.0681
C1C1456.5401
C2C1556.5401
C11C16167.5171
C3C1751.6831
H30H187.0351
H29H197.0351
H27H207.5681
H28H216.5411
H18H233.7991
H20H243.7991
H19H253.7991
H23H263.7991
H22H273.7991
H21H283.7991
H24H293.7071
H25H303.7071
H26H313.7071

NMR experiments

1: 1D 1H
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000589_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000589_2.zip

3: 1D 13C
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000589_3.zip

4: 1D DEPT90
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000589_4.zip

5: 1D DEPT135
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000589_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000589_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000589_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000589_8.zip