Entry DOI: doi:10.13018/BMSE000204
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000204.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000204.molAll files for
bmse000204Time Domain Data:
bmse000204.zipSample 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 - 400MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C1 | C6 | 67.370 | 1 |
C1 | C6 | 67.325 | 1 |
C1 | C6 | 66.533 | 1 |
C2 | C7 | 85.223 | 1 |
C2 | C7 | 84.615 | 1 |
C3 | C8 | 78.024 | 4 |
C3 | C8 | 73.406 | 4 |
C3 | C8 | 72.924 | 4 |
C4 | C10 | 78.024 | 4 |
C4 | C10 | 73.406 | 4 |
C4 | C10 | 72.924 | 4 |
C5 | C12 | 103.823 | 1 |
C5 | C12 | 98.961 | 1 |
H15 | H17 | 3.920 | 4 |
H15 | H17 | 3.842 | 4 |
H16 | H18 | 3.920 | 4 |
H16 | H18 | 3.842 | 4 |
H17 | H19 | 4.295 | 4 |
H17 | H19 | 4.196 | 4 |
H17 | H19 | 4.060 | 4 |
H18 | H20 | 4.295 | 4 |
H18 | H20 | 4.196 | 4 |
H18 | H20 | 4.060 | 4 |
H19 | H21 | 4.295 | 4 |
H19 | H21 | 4.196 | 4 |
H19 | H21 | 4.060 | 4 |
H20 | H23 | 5.386 | |
H20 | H23 | 5.221 |
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz