(+)-Pulegone (C10H16O)

(+)-Pulegone bmse000839 - Data

View large 3D structure

BMRB entry bmse000839

Entry DOI: doi:10.13018/BMSE000839
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000839.str

NMR-STAR

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Structure file (mol/sdf):

bmse000839.mol

All files for

bmse000839

Time Domain Data:

bmse000839.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C8	C2	31.659	1
C4	C3	32.826	1
C6	C4	50.897	1
C5	C5	28.668	1
C9	C6	131.891	1
C10	C7	204.437	1
C3	C8	21.803	1
C7	C9	141.836	1
C1	C10	23.030	2
C1	C10	22.120	2
C2	C11	23.030	2
C2	C11	22.120	2
H21	H13	1.869	2
H21	H13	1.329	2
H22	H14	1.869	2
H22	H14	1.329	2
H25	H15	2.494	4
H25	H15	2.020	4
H26	H16	2.494	4
H26	H16	2.020	4
H23	H17	2.714	2
H23	H17	2.252	2
H24	H18	2.714	2
H24	H18	2.252	2
H19	H19	1.003	1
H18	H20	1.003	1
H20	H21	1.003	1
H14	H22	1.976	2
H14	H22	1.777	2
H13	H23	1.976	2
H13	H23	1.777	2
H12	H24	1.976	2
H12	H24	1.777	2
H15	H25	1.976	2
H15	H25	1.777	2
H16	H26	1.976	2
H16	H26	1.777	2
H17	H27	1.976	2
H17	H27	1.777	2

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_2.zip

3: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_4.zip

5: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_5.zip

6: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_6.zip

7: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_10.zip

11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000839_11.zip