Entry DOI: doi:10.13018/BMSE000318
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Catherine Bougault, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000318.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000318.molAll files for
bmse000318Time Domain Data:
bmse000318.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C7 | C6 | 129.492 | 1 |
C8 | C7 | 150.143 | 3 |
C9 | C8 | 150.143 | 3 |
C11 | C9 | 138.029 | 1 |
C5 | C10 | 107.631 | 3 |
C6 | C11 | 107.631 | 3 |
C3 | C12 | 144.046 | 1 |
C4 | C13 | 124.415 | 1 |
C1 | C14 | 58.689 | 3 |
C2 | C15 | 58.689 | 3 |
C10 | C16 | 178.717 | 1 |
H25 | H17 | 6.7094 | 3 |
H26 | H18 | 6.7094 | 3 |
H23 | H19 | 7.193 | 1 |
H24 | H20 | 6.301 | 1 |
H19 | H22 | 3.814 | 3 |
H18 | H23 | 3.814 | 3 |
H17 | H24 | 3.814 | 3 |
H20 | H25 | 3.814 | 3 |
H22 | H26 | 3.814 | 3 |
H21 | H27 | 3.814 | 3 |
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz