Entry DOI: doi:10.13018/BMSE000725
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000725.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000725.molAll files for
bmse000725Time Domain Data:
bmse000725.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C9 | C1 | 41.558 | 1 |
C3 | C2 | 30.905 | |
C10 | C3 | 147.409 | |
C2 | C4 | 21.437 | |
C1 | C5 | 11.654 | |
C7 | C6 | 126.914 | |
C8 | C7 | 126.914 | |
C5 | C8 | 128.216 | |
C6 | C9 | 128.216 | |
C4 | C10 | 125.759 | |
H24 | H11 | 2.595 | |
H17 | H12 | 1.595 | |
H18 | H13 | 1.595 | |
H16 | H14 | 1.217 | |
H15 | H15 | 1.217 | |
H14 | H16 | 1.217 | |
H11 | H17 | 0.794 | |
H12 | H18 | 0.794 | |
H13 | H19 | 0.794 | |
H22 | H20 | 7.202 | |
H23 | H21 | 7.202 | |
H20 | H22 | 7.279 | |
H21 | H23 | 7.279 | |
H19 | H24 | 7.162 |
1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz