Entry DOI: doi:10.13018/BMSE000677
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000677.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000677.molAll files for
bmse000677Time Domain Data:
bmse000677.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C6 | C3 | 120.926 | 1 |
C7 | C4 | 162.199 | 1 |
C3 | C5 | 133.698 | 1 |
C4 | C6 | 117.691 | 1 |
C1 | C7 | 119.43 | 1 |
C2 | C8 | 136.688 | 1 |
C5 | C9 | 196.506 | 1 |
H12 | H10 | 6.697 | 1 |
H13 | H11 | 6.794 | 1 |
H10 | H12 | 6.451 | 1 |
H11 | H13 | 6.918 | 1 |
H14 | H14 | 9.146 | 1 |
1: 1D 1H
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: N/A
Spectrometer: Bruker DMX - 500MHz