Salicylate (C7H6O3)

View large 3D structure

BMRB entry bmse000252

Entry DOI: doi:10.13018/BMSE000252
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000252.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000252.mol

All files for

bmse000252

Time Domain Data:

bmse000252.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 D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C4178.3361
C6C5162.3101
C5C6120.7131
C4C7119.0071
C3C8133.2001
C2C9136.7051
C1C10122.0981
H14H136.9524
H13H147.8181
H12H157.4511
H11H166.9524

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000252_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000252_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000252_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000252_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000252_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000252_6.zip