Benzyl-dimethyl-tetradecylazanium Chloride (C23H42ClN)
BMRB entry bmse001199
Entry DOI: doi:10.13018/BMSE001199
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse001199.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001199.molAll files for
bmse001199Time Domain Data:
bmse001199.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C21 | 63.4997 | 1 |
| C18 | 22.6695 | 4 |
| C22 | 67.2114 | 1 |
| C14 | 22.6695 | 4 |
| C2 | 49.5663 | 1 |
| C3 | 49.5663 | 1 |
| C13 | 22.6695 | 4 |
| C12 | 22.6695 | 4 |
| C11 | 26.2178 | 4 |
| C23 | 127.427 | 1 |
| C10 | 29.0761 | 4 |
| C9 | 29.224 | 4 |
| C8 | 22.6695 | 4 |
| C7 | 22.6695 | 4 |
| C6 | 22.6695 | 4 |
| C19 | 129.2009 | 1 |
| C20 | 129.2009 | 1 |
| C5 | 31.7373 | 1 |
| C16 | 133.2461 | 1 |
| C17 | 133.2461 | 1 |
| C4 | 22.9159 | 1 |
| C15 | 130.6893 | 1 |
| C1 | 14.1438 | 1 |
| H63 | 3.514 | 1 |
| H64 | 3.514 | 1 |
| H59 | 1.2522 | 4 |
| H60 | 1.2832 | 4 |
| H65 | 5.0825 | 1 |
| H66 | 5.0825 | 1 |
| H54 | 1.3339 | 4 |
| H55 | 1.3396 | 4 |
| H28 | 3.328 | 1 |
| H29 | 3.328 | 1 |
| H30 | 3.328 | 1 |
| H31 | 3.328 | 1 |
| H32 | 3.328 | 1 |
| H33 | 3.328 | 1 |
| H52 | 1.2522 | 4 |
| H53 | 1.2522 | 4 |
| H50 | 1.2522 | 4 |
| H51 | 1.2522 | 4 |
| H48 | 1.2522 | 4 |
| H49 | 1.2522 | 4 |
| H46 | 1.2522 | 4 |
| H47 | 1.2522 | 4 |
| H44 | 1.2522 | 4 |
| H45 | 1.2522 | 4 |
| H42 | 1.2522 | 4 |
| H43 | 1.2522 | 4 |
| H40 | 1.2522 | 4 |
| H41 | 1.2522 | 4 |
| H38 | 1.2522 | 4 |
| H39 | 1.2522 | 4 |
| H61 | 7.4719 | 1 |
| H62 | 7.4719 | 1 |
| H36 | 1.2719 | 1 |
| H37 | 1.2719 | 1 |
| H57 | 1.8021 | 1 |
| H58 | 1.8021 | 1 |
| H34 | 7.6673 | 1 |
| H35 | 7.6673 | 1 |
| H56 | 7.4489 | 1 |
| H26 | 0.894 | 1 |
| H27 | 0.894 | 1 |
| H25 | 0.894 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
