M-toluic Acid (C8H8O2)

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BMRB entry bmse000553

Entry DOI: doi:10.13018/BMSE000553
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000553.str

NMR-STAR

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Structure file (mol/sdf):

bmse000553.mol

All files for

bmse000553

Time Domain Data:

bmse000553.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
C6C3138.8451
C7C4129.7491
C5C5131.2401
C3C6135.1301
C4C7127.9041
C2C8128.9181
C1C921.7911
C8C10172.9901
H17H117.9284
H15H127.4271
H16H137.9284
H14H147.3641
H11H152.4251
H12H162.4251
H13H172.4251

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: bmse000553_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: bmse000553_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: bmse000553_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: bmse000553_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: bmse000553_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: bmse000553_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: bmse000553_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: bmse000553_8.zip