Entry DOI: doi:10.13018/BMSE000788
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000788.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000788.molAll files for
bmse000788Time Domain Data:
bmse000788.zipSample and instrument details are given with the spectrum
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C2 | C7 | 58.779 | 1 |
C3 | C8 | 54.753 | 1 |
C4 | C9 | 54.753 | 1 |
C1 | C10 | 22.589 | 1 |
C5 | C11 | 67.646 | 1 |
C6 | C12 | 67.646 | 1 |
C7 | C13 | 51.057 | 1 |
H16 | H14 | 2.964 | 4 |
H17 | H15 | 2.964 | 4 |
H18 | H16 | 2.964 | 4 |
H19 | H17 | 2.964 | 4 |
H20 | H18 | 2.964 | 4 |
H21 | H19 | 2.964 | 4 |
H14 | H20 | 2.076 | 1 |
H15 | H21 | 2.076 | 1 |
H22 | H22 | 3.871 | 1 |
H23 | H23 | 3.871 | 1 |
H24 | H24 | 3.871 | 1 |
H25 | H25 | 3.871 | 1 |
H26 | H26 | 2.964 | 4 |
H27 | H27 | 2.964 | 4 |
1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz