Lapachol (C15H14O3)

Lapachol bmse000989 - Data

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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.str

NMR-STAR

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Structure file (mol/sdf):

bmse000989.mol

All files for

bmse000989

Time Domain Data:

bmse000989.zip

View 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

Download time domain data: bmse000989_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000989_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000989_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000989_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000989_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC

Download time domain data: bmse000989_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 2D [1H,13C]-HMBC

Download time domain data: bmse000989_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,1H]-COSY

Download time domain data: bmse000989_8.zip

9: 2D [1H,13C]-HMQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMQC

Download time domain data: bmse000989_9.zip

10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small

Download time domain data: bmse000989_10.zip