1-Kestose (C18H32O16)
BMRB entry bmse001112
Entry DOI: doi:10.13018/BMSE001112
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse001112.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001112.molAll files for
bmse001112Time Domain Data:
bmse001112.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C18 | 105.9526 | 1 |
| C15 | 79.3082 | 1 |
| C11 | 76.5359 | 1 |
| C17 | 106.4511 | 1 |
| C8 | 83.8522 | 1 |
| C5 | 65.0304 | 1 |
| C14 | 79.2598 | 1 |
| C10 | 77.1318 | 1 |
| C16 | 95.1922 | 1 |
| C7 | 83.8522 | 1 |
| C13 | 73.8353 | 1 |
| C12 | 75.2489 | 1 |
| C9 | 75.1223 | 1 |
| C6 | 71.8731 | 1 |
| C4 | 64.8887 | 1 |
| C3 | 63.6011 | 1 |
| C2 | 63.0695 | 1 |
| C1 | 62.7269 | 1 |
| H66 | 4.2686 | 1 |
| H62 | 4.0346 | 1 |
| H65 | 3.8609 | 1 |
| H61 | 3.8318 | 1 |
| H64 | 3.8318 | 1 |
| H63 | 4.1837 | 1 |
| H60 | 4.0755 | 1 |
| H59 | 5.4249 | 1 |
| H58 | 3.7977 | 1 |
| H57 | 3.532 | 1 |
| H56 | 3.7439 | 1 |
| H54 | 3.828 | 1 |
| H50 | 3.4655 | 1 |
| H47 | 3.7785 | 1 |
| H43 | 3.7785 | 1 |
| H44 | 3.8188 | 1 |
| H53 | 3.7061 | 1 |
| H55 | 3.7259 | 1 |
| H46 | 3.6739 | 1 |
| H51 | 3.8065 | 1 |
| H48 | 3.8065 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz
