Entry DOI: doi:10.13018/BMSE000864
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000864.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000864.molAll files for
bmse000864Time Domain Data:
bmse000864.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample:
Conditions:
Spectrometer:
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
H18 | H1 | 5.887 | 1 |
H19 | H2 | 7.878 | 1 |
H23 | H3 | 4.222 | 1 |
H24 | H4 | 4.344 | 1 |
H22 | H5 | 4.126 | 1 |
H25 | H6 | 5.908 | 1 |
H20 | H7 | 3.907 | 2 |
H20 | H7 | 3.800 | 2 |
H21 | H8 | 3.907 | 2 |
H21 | H8 | 3.800 | 2 |
C1 | C13 | 105.006 | 1 |
C1 | C13 | 104.980 | 1 |
C2 | C14 | 144.56 | 1 |
C5 | C15 | 169.069 | 1 |
C9 | C16 | 154.475 | 1 |
C6 | C17 | 72.124 | 1 |
C6 | C17 | 72.092 | 1 |
C7 | C18 | 76.443 | 1 |
C7 | C18 | 76.382 | 1 |
C4 | C19 | 86.957 | 1 |
C4 | C19 | 86.895 | 1 |
C8 | C20 | 92.072 | 1 |
C8 | C20 | 92.036 | 1 |
C3 | C21 | 63.476 | 1 |
C3 | C21 | 63.432 | 1 |
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
3: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
4: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
5: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
6: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
7: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz