Procyclidine (C19H29NO)

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 IDAuthor NomenclatureValueAmbiguity Code
C18C349.1541
C19C477.6131
C11C527.1004
C11C526.7184
C11C526.4794
C11C526.3924
C11C526.2264
C11C523.3374
C11C523.3034
C12C627.1004
C12C626.7184
C12C626.4794
C12C626.3924
C12C626.2264
C12C623.3374
C12C623.3034
C13C734.7881
C5C827.1004
C5C826.7184
C5C826.4794
C5C826.3924
C5C826.2264
C5C823.3374
C5C823.3034
C6C927.1004
C6C926.7184
C6C926.4794
C6C926.3924
C6C926.2264
C6C923.3374
C6C923.3034
C2C1027.1004
C2C1026.7184
C2C1026.4794
C2C1026.3924
C2C1026.2264
C2C1023.3374
C2C1023.3034
C16C1152.1411
C17C12143.281
C14C1353.8414
C14C1353.7364
C15C1453.8414
C15C1453.7374
C7C1527.1004
C7C1526.7184
C7C1526.4794
C7C1526.3924
C7C1526.2264
C7C1523.3374
C7C1523.3034
C8C1627.1004
C8C1626.7184
C8C1626.4794
C8C1626.3924
C8C1626.2264
C8C1623.3374
C8C1623.3034
C9C17128.1594
C9C17126.6734
C9C17125.7434
C10C18128.1594
C10C18126.6734
C10C18125.7434
C3C19128.1594
C3C19126.6734
C3C19125.7434
C4C20128.1594
C4C20126.6734
C4C20125.7434
C1C21128.1594
C1C21126.6734
C1C21125.7434
H49H222.1634
H49H222.0034
H49H221.7774
H49H221.6204
H49H221.3444
H49H221.0924
H37H232.1634
H37H232.0034
H37H231.7774
H37H231.6204
H37H231.3444
H37H231.0924
H38H242.1634
H38H242.0034
H38H241.7774
H38H241.6204
H38H241.3444
H38H241.0924
H39H252.1634
H39H252.0034
H39H251.7774
H39H251.6204
H39H251.3444
H39H251.0924
H40H262.1634
H40H262.0034
H40H261.7774
H40H261.6204
H40H261.3444
H40H261.0924
H41H272.6114
H41H272.4814
H42H282.6114
H42H282.4814
H27H292.1634
H27H292.0034
H27H291.7774
H27H291.6204
H27H291.3444
H27H291.0924
H28H302.1634
H28H302.0034
H28H301.7774
H28H301.6204
H28H301.3444
H28H301.0924
H29H312.1634
H29H312.0034
H29H311.7774
H29H311.6204
H29H311.3444
H29H311.0924
H30H322.1634
H30H322.0034
H30H321.7774
H30H321.6204
H30H321.3444
H30H321.0924
H23H332.1634
H23H332.0034
H23H331.7774
H23H331.6204
H23H331.3444
H23H331.0924
H24H342.1634
H24H342.0034
H24H341.7774
H24H341.6204
H24H341.3444
H24H341.0924
H47H353.2034
H47H352.6114
H48H363.2034
H48H362.6114
H43H373.7274
H43H372.7904
H43H372.6114
H44H383.7274
H44H382.7904
H44H382.6114
H45H393.7274
H45H392.7904
H45H392.6114
H46H403.7274
H46H402.7904
H46H402.6114
H31H412.1634
H31H412.0034
H31H411.7774
H31H411.6204
H31H411.3444
H31H411.0924
H32H422.1634
H32H422.0034
H32H421.7774
H32H421.6204
H32H421.3444
H32H421.0924
H33H432.1634
H33H432.0034
H33H431.7774
H33H431.6204
H33H431.3444
H33H431.0924
H34H442.1634
H34H442.0034
H34H441.7774
H34H441.6204
H34H441.3444
H34H441.0924
H35H467.3534
H35H467.2414
H36H477.3534
H36H477.2414
H25H487.3534
H25H487.2414
H26H497.3534
H26H497.2414
H22H507.3534
H22H507.2414

NMR experiments

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

Array spectrum for 1
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

Array spectrum for 2
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

Array spectrum for 3
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

Array spectrum for 4
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

Array spectrum for 5
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

Array spectrum for 6
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

Array spectrum for 7
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

Array spectrum for 8
Download time domain data: bmse000755_8.zip