NMRanalyst Sample Application
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Sample Description:
 | Molecular Formula: Molecular Weight: 162.185
PubChem: 95942 Spectrometer: Bruker AC 300 MHz Solvent:
|
| Directory | npF2 | NS | swF2 | spF2 | npF1 | swF1 | spF1 | time |
 |
||||||||
| proton | 16384 | 32 | 6024.096 | -1185.565 | 1 m 59 s | |||
| carbon | 16384 | 2200 | 18518.518 | -1856.478 | 1 h 45 m | |||
1D Proton Spectrum:
1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):
# C SHIFT[ppm]+/-Err INTEGRAL+/-Err RELAXATION[s]+/-Err PHASE[rad]+/-Err
-------------------------------------------------------------------------------
1 190.7207 0.00076 5.560 0.3761 0.26802 0.026007 -2.643 0.0676
2 163.5463 0.00013 1.188 0.0344 2.11237 0.272960 -2.597 0.0289
3 132.2395 0.00017 4.347 0.0993 0.30782 0.010303 -2.890 0.0072
4 131.9054 0.00005 10.863 0.0817 0.51626 0.006603 -2.891 0.0072
5 129.9964 0.00031 1.088 0.0671 1.26104 0.233244 -2.884 0.0617
6 118.2987 0.00028 5.952 0.1769 0.33575 0.014813 -2.833 0.0297
7 114.9561 0.00007 11.578 0.1110 0.51883 0.008467 -2.895 0.0096
8 68.9597 0.00039 5.620 0.2328 0.35451 0.023596 -2.839 0.0439
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 1.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.983361 ( 95942) 2: 0.973938 ( 2716612) 3: 0.972068 ( 101335)
4: 0.968092 ( 187094) 5: 0.967037 ( 284975) 6: 0.966418 ( 362)
7: 0.955129 ( 2776558) 8: 0.954522 ( 4729014) 9: 0.952389 ( 2752991)
10: 0.950627 ( 11406)
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: 0.949010 ( 95942) 2: 0.899184 ( 458916) 3: 0.897174 ( 578419)
4: 0.896522 ( 3849600) 5: 0.896357 ( 89178) 6: 0.895284 ( 795613)
7: 0.895281 ( 601630) 8: 0.891862 ( 458915) 9: 0.891068 ( 4491355)
10: 0.890048 ( 4257460)
Comments:
The carbon resonance at 163.5 ppm has the longest relaxation time of two seconds (see the numerical
table above). Given only 16k complex points for over 200 ppm sweep width, this carbon spectrum is under-digitized.
The partly negative intensity of this resonance is due to sinc lineshape contributions and not due to a phasing
problem. Neighboring resonances are correctly phased.
FindIt identifies the correct structure as the most likely one and derives appropriate carbon assignments.
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