Alpha-((Methylamino)methyl)benzyl Alcohol (C9H13NO)
BMRB entry bmse000396
Entry DOI: doi:10.13018/BMSE000396
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000396.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000396.molAll files for
bmse000396Time Domain Data:
bmse000396.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C3 | 71.478 | 1 |
| C7 | C4 | 57.294 | 1 |
| C8 | C5 | 142.125 | 1 |
| C5 | C6 | 128.715 | 3 |
| C6 | C7 | 128.715 | 3 |
| C3 | C8 | 131.759 | 4 |
| C4 | C9 | 131.535 | 4 |
| C1 | C10 | 35.702 | 1 |
| C2 | C11 | 131.759 | 4 |
| H22 | H12 | 5.074 | 1 |
| H20 | H13 | 3.319 | 1 |
| H21 | H14 | 3.319 | 1 |
| H18 | H16 | 7.462 | 4 |
| H19 | H17 | 7.462 | 4 |
| H16 | H18 | 7.462 | 4 |
| H17 | H19 | 7.462 | 4 |
| H14 | H21 | 2.776 | 1 |
| H13 | H22 | 2.776 | 1 |
| H12 | H23 | 2.776 | 1 |
| H15 | H24 | 7.462 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
