Procyclidine (C19H29NO)

Procyclidine bmse000755 - Data

View large 3D structure

BMRB entry bmse000755

Entry DOI: doi:10.13018/BMSE000755
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000755.str

NMR-STAR

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Structure file (mol/sdf):

bmse000755.mol

All files for

bmse000755

Time Domain Data:

bmse000755.zip

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
C18	C3	49.154	1
C19	C4	77.613	1
C11	C5	27.100	4
C11	C5	26.718	4
C11	C5	26.479	4
C11	C5	26.392	4
C11	C5	26.226	4
C11	C5	23.337	4
C11	C5	23.303	4
C12	C6	27.100	4
C12	C6	26.718	4
C12	C6	26.479	4
C12	C6	26.392	4
C12	C6	26.226	4
C12	C6	23.337	4
C12	C6	23.303	4
C13	C7	34.788	1
C5	C8	27.100	4
C5	C8	26.718	4
C5	C8	26.479	4
C5	C8	26.392	4
C5	C8	26.226	4
C5	C8	23.337	4
C5	C8	23.303	4
C6	C9	27.100	4
C6	C9	26.718	4
C6	C9	26.479	4
C6	C9	26.392	4
C6	C9	26.226	4
C6	C9	23.337	4
C6	C9	23.303	4
C2	C10	27.100	4
C2	C10	26.718	4
C2	C10	26.479	4
C2	C10	26.392	4
C2	C10	26.226	4
C2	C10	23.337	4
C2	C10	23.303	4
C16	C11	52.141	1
C17	C12	143.28	1
C14	C13	53.841	4
C14	C13	53.736	4
C15	C14	53.841	4
C15	C14	53.737	4
C7	C15	27.100	4
C7	C15	26.718	4
C7	C15	26.479	4
C7	C15	26.392	4
C7	C15	26.226	4
C7	C15	23.337	4
C7	C15	23.303	4
C8	C16	27.100	4
C8	C16	26.718	4
C8	C16	26.479	4
C8	C16	26.392	4
C8	C16	26.226	4
C8	C16	23.337	4
C8	C16	23.303	4
C9	C17	128.159	4
C9	C17	126.673	4
C9	C17	125.743	4
C10	C18	128.159	4
C10	C18	126.673	4
C10	C18	125.743	4
C3	C19	128.159	4
C3	C19	126.673	4
C3	C19	125.743	4
C4	C20	128.159	4
C4	C20	126.673	4
C4	C20	125.743	4
C1	C21	128.159	4
C1	C21	126.673	4
C1	C21	125.743	4
H49	H22	2.163	4
H49	H22	2.003	4
H49	H22	1.777	4
H49	H22	1.620	4
H49	H22	1.344	4
H49	H22	1.092	4
H37	H23	2.163	4
H37	H23	2.003	4
H37	H23	1.777	4
H37	H23	1.620	4
H37	H23	1.344	4
H37	H23	1.092	4
H38	H24	2.163	4
H38	H24	2.003	4
H38	H24	1.777	4
H38	H24	1.620	4
H38	H24	1.344	4
H38	H24	1.092	4
H39	H25	2.163	4
H39	H25	2.003	4
H39	H25	1.777	4
H39	H25	1.620	4
H39	H25	1.344	4
H39	H25	1.092	4
H40	H26	2.163	4
H40	H26	2.003	4
H40	H26	1.777	4
H40	H26	1.620	4
H40	H26	1.344	4
H40	H26	1.092	4
H41	H27	2.611	4
H41	H27	2.481	4
H42	H28	2.611	4
H42	H28	2.481	4
H27	H29	2.163	4
H27	H29	2.003	4
H27	H29	1.777	4
H27	H29	1.620	4
H27	H29	1.344	4
H27	H29	1.092	4
H28	H30	2.163	4
H28	H30	2.003	4
H28	H30	1.777	4
H28	H30	1.620	4
H28	H30	1.344	4
H28	H30	1.092	4
H29	H31	2.163	4
H29	H31	2.003	4
H29	H31	1.777	4
H29	H31	1.620	4
H29	H31	1.344	4
H29	H31	1.092	4
H30	H32	2.163	4
H30	H32	2.003	4
H30	H32	1.777	4
H30	H32	1.620	4
H30	H32	1.344	4
H30	H32	1.092	4
H23	H33	2.163	4
H23	H33	2.003	4
H23	H33	1.777	4
H23	H33	1.620	4
H23	H33	1.344	4
H23	H33	1.092	4
H24	H34	2.163	4
H24	H34	2.003	4
H24	H34	1.777	4
H24	H34	1.620	4
H24	H34	1.344	4
H24	H34	1.092	4
H47	H35	3.203	4
H47	H35	2.611	4
H48	H36	3.203	4
H48	H36	2.611	4
H43	H37	3.727	4
H43	H37	2.790	4
H43	H37	2.611	4
H44	H38	3.727	4
H44	H38	2.790	4
H44	H38	2.611	4
H45	H39	3.727	4
H45	H39	2.790	4
H45	H39	2.611	4
H46	H40	3.727	4
H46	H40	2.790	4
H46	H40	2.611	4
H31	H41	2.163	4
H31	H41	2.003	4
H31	H41	1.777	4
H31	H41	1.620	4
H31	H41	1.344	4
H31	H41	1.092	4
H32	H42	2.163	4
H32	H42	2.003	4
H32	H42	1.777	4
H32	H42	1.620	4
H32	H42	1.344	4
H32	H42	1.092	4
H33	H43	2.163	4
H33	H43	2.003	4
H33	H43	1.777	4
H33	H43	1.620	4
H33	H43	1.344	4
H33	H43	1.092	4
H34	H44	2.163	4
H34	H44	2.003	4
H34	H44	1.777	4
H34	H44	1.620	4
H34	H44	1.344	4
H34	H44	1.092	4
H35	H46	7.353	4
H35	H46	7.241	4
H36	H47	7.353	4
H36	H47	7.241	4
H25	H48	7.353	4
H25	H48	7.241	4
H26	H49	7.353	4
H26	H49	7.241	4
H22	H50	7.353	4
H22	H50	7.241	4

NMR experiments

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

Download time domain data: bmse000755_1.zip

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

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

Download time domain data: bmse000755_2.zip

3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000755_3.zip

4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000755_4.zip

5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000755_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000755_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

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

Download time domain data: bmse000755_7.zip

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

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

Download time domain data: bmse000755_8.zip