NMRanalyst Sample Application
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Sample Description:
 | Molecular Formula: Molecular Weight: 202.295
Spectrometer: Bruker AMX 400 MHz Solvent:
|
| Directory | npF2 | NS | swF2 | spF2 | npF1 | swF1 | spF1 | time |
 |
||||||||
| proton (1) | 16384 | 32 | 6410.256 | -1208.129 | 1 m 54 s | |||
| carbon (2) | 16384 | 2400 | 25000.000 | -1393.095 | 58 m 13 s | |||
| edited hmqc (3) | 1024 | 8 | 4032.258 | -369.129 | 128 | 18111.960 | -949.046 | 1 h 25 m |
| hmbc (4) | 1024 | 12 | 4032.258 | -369.129 | 256 | 20126.000 | -954.913 | 2 h 8 m |
1D Proton Spectrum:
1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):
Automated VerifyIt Proton Assignments: |
Automated VerifyIt Carbon Assignments: |
Top 20 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:
The correct structure is at position 18.
Best 20 structures in decreasing rating (structure ID shown in parentheses):
1: 0.971303 ( 881674) 2: 0.960905 ( 3064625) 3: 0.950315 ( 1514450)
4: 0.949776 ( 322443) 5: 0.948057 ( 35872) 6: 0.946120 ( 3045206)
7: 0.945462 ( 3235001) 8: 0.945422 ( 2982821) 9: 0.945284 ( 9168702)
10: 0.942719 ( 410446) 11: 0.942068 ( 4798778) 12: 0.941826 ( 424003)
13: 0.940851 ( 3703530) 14: 0.940635 ( 3247717) 15: 0.940561 ( 3045198)
16: 0.939036 ( 818376) 17: 0.937970 ( 3735355) 18: 0.937710 ( 3332880)
19: 0.934567 ( 775603) 20: 0.933145 ( 1758220)
Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:
The correct structure is at position 1.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.908013 ( 3332880) 2: 0.897944 ( 4719975) 3: 0.897877 ( 8469453)
4: 0.896597 ( 3894750) 5: 0.895897 ( 8686420) 6: 0.894672 ( 286197)
7: 0.890710 ( 3855721) 8: 0.888148 ( 3087597) 9: 0.887319 ( 4962772)
10: 0.886864 ( 4745517)
2D Multiplicity-Edited HMQC Spectrum:
Determined HMQC Correlations:
Top 10 FindIt Molecular Structures Consistent With Proton and Protonated Carbon (HMQC) Resonances:
The correct structure is at position 4.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.919414 ( 5362973) 2: 0.913993 ( 4722434) 3: 0.910756 ( 4413170)
4: 0.907365 ( 3332880) 5: 0.905523 ( 2987762) 6: 0.904345 ( 174797)
7: 0.902934 ( 894310) 8: 0.901129 ( 940771) 9: 0.901014 ( 2756304)
10: 0.900140 ( 5747268)
2D HMBC Spectrum:
AssembleIt HSQC (HMQC) & HMBC Derived Carbon-Carbon Correlations:
AssembleIt Derived Structure:
 | Most likely structure (out of 5 possible ones) by agreement with carbon chemical shift prediction |
Comments:
For FindIt, the structure is clearly identified from the spectral resonances.
For the complete structure elucidation, an apparently linear molecular carbon skeleton is derived. The 136.1, 125.8, 129.1, and 137.6 ppm carbon shifts are consistent with a phenyl group. Both 136.1s and 137.6s ppm carbons have three known connectivities. They are unprotonated (don't appear in the HMQC). So they have one unexplained free valence. This is consistent with both being at opposite ends of the phenyl group. The 125.8d and 129.1d carbons lie inbetween. Counting their number of bonded protons from the proton spectrum confirms the presence of a phenyl group.
The piperazine group can be derived from the 63.16, 54.31, and 45.90 ppm carbons. Each of them is known to be bonded to two protons (blue color). Only the 45.90 ppm carbon has an unexplained free valence. All three carbon shifts are consistent with a piperazine group. Counting the 54.31 and 45.90 ppm carbon bonded protons confirms the piperazine symmetry.
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