Sample Description:
 | | Molecular Formula: C13H19N3O2
Molecular Weight: 249.309
| InChI= |
1/C13H19N3O2/c1-18-12-10-11(4-5-14-12)13(17)15-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6- 9H2,1H3,(H,15,17)/f/h15H
|
| IUPAC Name: |
2-Methoxy-N-(3-morpholin-4-ylpropyl)isonicotinamide
|
PubChem: 5323898
NMRShiftDB: 76064
Spectrometer: Bruker AV 400 MHz
Solvent: DMSO-d6
| Provided by: |
Dr. Till Kühn, Bruker BioSpin
|
|
| Directory | npF2 | NS | swF2 | spF2 | npF1 | swF1 | spF1 | time |
 |
| proton (1) | 32768 | 16 | 8278.146 | -1674.091 | | | | 1 m 19 s |
| carbon (3) | 32768 | 34 | 25125.628 | -532.025 | | | | 2 m 20 s |
1D Proton Spectrum:
Original 1D Carbon Spectrum:
1D Carbon Spectrum
(Deuterated Solvent Resonances Subtracted):
| |
Automated VerifyIt Proton Assignments:
 | |
Automated VerifyIt Carbon Assignments:
 |
Top
10
FindIt Molecular
Structures
Consistent With
Molecular Formula and Proton Resonances:
The correct structure is at position
5.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.945056 ( 2117687) 2: 0.942343 ( 392409) 3: 0.942225 ( 394360)
4: 0.939756 ( 5077890) 5: 0.938007 ( 5323898) 6: 0.935370 ( 8044855)
7: 0.935108 ( 8528579) 8: 0.932756 ( 653131) 9: 0.932122 ( 2985861)
10: 0.931739 ( 6412285)
Top
10
FindIt Molecular
Structures
Consistent With
Molecular Formula, and
Proton and Carbon
Resonances:
The correct structure is at position
1.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.826192 ( 5323898) 2: 0.826032 ( 8690033) 3: 0.814884 ( 1132695)
4: 0.814624 ( 640051) 5: 0.805563 ( 3363321) 6: 0.805324 ( 4609860)
7: 0.795111 ( 2412464) 8: 0.787054 ( 2117687) 9: 0.783068 ( 4741190)
10: 0.780613 ( 595798)
Comments:
The signal-to-noise ratio in both 1D spectra is too poor to detect all expected resonances. The resulting FindIt
placement for the correct structure is accordingly compromised.
|