NMRanalyst Sample Application
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Sample Description:
 | Molecular Formula: Molecular Weight: 147.191
Spectrometer: Bruker AMX 400 MHz Solvent:
|
| Directory | npF2 | NS | swF2 | spF2 | npF1 | swF1 | spF1 | time |
 |
||||||||
| proton (1) | 16384 | 32 | 6410.256 | -1206.768 | 1 m 54 s | |||
| carbon (20) | 16384 | 3009 | 25000.000 | -1374.267 | 57 m 56 s | |||
1D Proton Spectrum:
1D Carbon Spectrum
(With Fluorine Coupling, Deuterated Solvent Resonances Subtracted):
# C SHIFT[ppm]+/-Err INTEGRAL+/-Err RELAXATION[s]+/-Err PHASE[rad]+/-Err
-------------------------------------------------------------------------------
1 82.8547 0.00013 7.320 0.2105 0.74606 0.053553 -1.287 0.0203
2 81.1918 0.00013 7.651 0.2151 0.66166 0.043914 -1.286 0.0203
3 67.5798 0.00363 15.796 0.8370 0.03210 0.002369 -1.308 0.0530
4 58.1290 0.00015 7.756 0.2445 0.62605 0.044128 -1.235 0.0223
5 57.9307 0.00016 8.134 0.2562 0.50850 0.031584 -1.235 0.0223
6 51.3619 0.00065 36.544 0.6403 0.05940 0.001460 -1.253 0.0175
7 34.3198 0.00015 36.185 0.4221 0.17401 0.002911 -1.239 0.0117
1D Carbon Spectrum
(Fluorine Decoupled Numerically, Deuterated Solvent Resonances Subtracted):
# C SHIFT[ppm]+/-Err INTEGRAL+/-Err RELAXATION[s]+/-Err PHASE[rad]+/-Err
-------------------------------------------------------------------------------
1 82.0233 0.00007 14.666 0.2036 0.74968 0.026427 -1.273 0.0139
2 67.5796 0.00363 15.829 0.8368 0.03204 0.002358 -1.312 0.0529
3 58.0299 0.00009 15.774 0.2501 0.57332 0.019921 -1.228 0.0160
4 51.3619 0.00065 36.539 0.6385 0.05941 0.001456 -1.253 0.0175
5 34.3198 0.00015 36.180 0.4221 0.17403 0.002911 -1.239 0.0117
Automated VerifyIt Proton Assignments: |
Automated VerifyIt Carbon Assignments: |
Top 1 FindIt Molecular Structure Consistent With Molecular Formula and Proton Resonances:
The correct structure is at position 1. (Only 1 structure is consistent with the molecular formula.)
Best 1 structure (structure ID shown in parentheses):
1: 0.971466 ( 450035)
Top 1 FindIt Molecular Structure Consistent With Molecular Formula, and Proton and Carbon Resonances:
The correct structure is at position 1. (Only 1 structure is consistent with the molecular formula.)
Best 1 structure (structure ID shown in parentheses):
1: 0.808737 ( 450035)
Comments:
When a fluorine or phosphor atom is in the molecular formula, FindIt expects possible carbon resonance splittings. But FindIt does not determine which carbons might be splitted.
The carbon spectrum with fluorine couplings shows clearly resolved 167 Hz and 20 Hz splittings of the 82.02 ppm and 58.03 ppm carbons, respectively. These four original resonances are subtracted from the spectrum. Then both decoupled resonances with average frequency, relaxation, and phase, but with the sum of both resonance integrals are added back. The default approach of FindIt would be to set the known molecular formula and to run the originally fluorine coupled carbon spectrum.
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