Entry DOI: doi:10.13018/BMSE001223
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley
NMR-STAR file:
bmse001223.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001223.molAll files for
bmse001223Time Domain Data:
bmse001223.zipSample and instrument details are given with the spectrum
Set 1
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
Atom ID | Value | Ambiguity Code |
---|---|---|
C1 | 56.4991 | 1 |
C2 | 113.5393 | 4 |
C3 | 115.5299 | 4 |
C4 | 122.2448 | 4 |
C5 | 122.9674 | 4 |
C6 | 71.7016 | 1 |
C7 | 66.732 | 1 |
C8 | 69.5479 | 1 |
C9 | 151.0893 | 1 |
C10 | 149.7202 | 1 |
C11 | 159.7917 | 1 |
H18 | 3.8281 | 1 |
H19 | 3.8281 | 1 |
H20 | 3.8281 | 1 |
H21 | 6.879 | 4 |
H22 | 6.929 | 4 |
H23 | 6.9585 | 4 |
H24 | 6.9653 | 4 |
H25 | 3.9833 | 4 |
H26 | 4.0282 | 4 |
H27 | 4.133 | 4 |
H28 | 4.1799 | 4 |
H29 | 4.13 | 1 |
1: 1D 1H
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz