Lapachol (C15H14O3)
BMRB entry bmse000989
Entry DOI: doi:10.13018/BMSE000989
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000989.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000989.molAll files for
bmse000989Time Domain Data:
bmse000989.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C12 | C4 | 122.807 | 1 |
| C10 | C5 | 131.877 | 4 |
| C10 | C5 | 131.798 | 4 |
| C10 | C5 | 129.846 | 4 |
| C8 | C6 | 21.945 | 1 |
| C13 | C7 | 154.998 | 1 |
| C11 | C8 | 131.877 | 4 |
| C11 | C8 | 131.798 | 4 |
| C11 | C8 | 129.846 | 4 |
| C15 | C9 | 184.124 | 1 |
| C14 | C10 | 181.015 | 1 |
| C7 | C11 | 120.587 | 1 |
| C5 | C12 | 125.599 | 4 |
| C5 | C12 | 125.549 | 4 |
| C6 | C13 | 125.599 | 4 |
| C6 | C13 | 125.549 | 4 |
| C9 | C14 | 131.877 | 4 |
| C9 | C14 | 131.798 | 4 |
| C9 | C14 | 129.846 | 4 |
| C3 | C15 | 134.400 | 4 |
| C3 | C15 | 133.053 | 4 |
| C4 | C16 | 134.400 | 4 |
| C4 | C16 | 133.053 | 4 |
| C1 | C17 | 25.378 | 4 |
| C1 | C17 | 17.677 | 4 |
| C2 | C18 | 25.378 | 4 |
| C2 | C18 | 17.677 | 4 |
| H30 | H19 | 3.161 | 1 |
| H31 | H20 | 3.161 | 1 |
| H29 | H21 | 5.124 | 1 |
| H27 | H22 | 7.978 | 4 |
| H28 | H23 | 7.978 | 4 |
| H25 | H24 | 7.833 | 4 |
| H25 | H24 | 7.783 | 4 |
| H26 | H25 | 7.833 | 4 |
| H26 | H25 | 7.783 | 4 |
| H22 | H26 | 1.721 | 2 |
| H22 | H26 | 1.629 | 2 |
| H24 | H27 | 1.721 | 2 |
| H24 | H27 | 1.629 | 2 |
| H20 | H28 | 1.721 | 2 |
| H20 | H28 | 1.629 | 2 |
| H21 | H29 | 1.721 | 2 |
| H21 | H29 | 1.629 | 2 |
| H19 | H30 | 1.721 | 2 |
| H19 | H30 | 1.629 | 2 |
| H23 | H31 | 1.721 | 2 |
| H23 | H31 | 1.629 | 2 |
NMR experiments
1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
