Entry DOI: doi:10.13018/BMSE000506
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000506.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000506.molAll files for
bmse000506Time Domain Data:
bmse000506.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
Atom ID | Author Nomenclature | Value | Ambiguity Code |
---|---|---|---|
C11 | C1 | 141.228 | 1 |
C12 | C2 | 141.228 | 1 |
C7 | C3 | 127.243 | 4 |
C9 | C4 | 127.163 | 4 |
C8 | C5 | 127.243 | 4 |
C10 | C6 | 127.163 | 4 |
C3 | C7 | 128.745 | 1 |
C5 | C8 | 128.745 | 1 |
C4 | C9 | 128.745 | 1 |
C6 | C10 | 128.745 | 1 |
C1 | C11 | 127.243 | 4 |
C2 | C12 | 127.163 | 4 |
H19 | H13 | 7.440 | 1 |
H21 | H14 | 7.440 | 1 |
H20 | H15 | 7.440 | 1 |
H22 | H16 | 7.440 | 1 |
H15 | H17 | 7.595 | 1 |
H17 | H18 | 7.595 | 1 |
H16 | H19 | 7.595 | 1 |
H18 | H20 | 7.595 | 1 |
H13 | H21 | 7.344 | 1 |
H14 | H22 | 7.344 | 1 |
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz