Cis-1,2-cyclohexanediol (C6H12O2)
BMRB entry bmse000837
Entry DOI: doi:10.13018/BMSE000837
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000837.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000837.molAll files for
bmse000837Time Domain Data:
bmse000837.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C3 | 75.84 | 1 |
| C6 | C4 | 75.84 | 1 |
| C3 | C5 | 32.86 | 1 |
| C4 | C6 | 32.86 | 1 |
| C2 | C7 | 24.33 | 1 |
| C1 | C8 | 24.33 | 1 |
| H18 | H9 | 3.35 | 1 |
| H17 | H10 | 3.35 | 1 |
| H13 | H11 | 1.977 | 4 |
| H13 | H11 | 1.261 | 4 |
| H14 | H12 | 1.977 | 4 |
| H14 | H12 | 1.261 | 4 |
| H15 | H13 | 1.977 | 4 |
| H15 | H13 | 1.261 | 4 |
| H16 | H14 | 1.977 | 4 |
| H16 | H14 | 1.261 | 4 |
| H11 | H15 | 1.705 | 4 |
| H11 | H15 | 1.269 | 4 |
| H12 | H16 | 1.705 | 4 |
| H12 | H16 | 1.269 | 4 |
| H9 | H17 | 1.705 | 4 |
| H9 | H17 | 1.269 | 4 |
| H10 | H18 | 1.705 | 4 |
| H10 | H18 | 1.269 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz