Entry DOI: doi:10.13018/BMSE000036
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000036.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000036.molAll files for
bmse000036Time Domain Data:
bmse000036.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 |
---|---|---|---|
C6 | C2 | 98.935 | 6 |
C5 | C3 | 74.361 | 1 |
C4 | C4 | 75.623 | 6 |
C3 | C5 | 74.16 | 1 |
C2 | C6 | 73.583 | 6 |
C1 | C7 | 18.22 | 1 |
H19 | H13 | 5.194 | 6 |
H18 | H14 | 3.438 | 1 |
H17 | H15 | 3.848 | 6 |
H16 | H16 | 3.737 | 1 |
H15 | H17 | 4.191 | 6 |
H12 | H18 | 1.238 | 6 |
H14 | H19 | 1.198 | 6 |
H13 | H20 | 1.238 | 6 |
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