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85030196096
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note
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Numbers listed for specific incorporations = % enrichments above natural abundance = 1.1% X (combined integrated peak area of enriched satellites minus the combined theoretical peak area for these same satellites resulting from natural abundance coupling)/(peak height of the natural abundance singlet plus the combined theoretical peak area for all satellites resulting from natural abundance coupling). The probability of observing natural abundance coupling between a pair of adjacent carbons is 0.011 × 0.011 = 0.000121. The intensity of this signal would be split between the two doublet components resulting in a predicted abundance of 0.0000605 for each component. Thus the doublet components should each be (0.0000605/(0.011 - n × 0.000121)) × 100 = 0.55% of the intensity of the unenriched central singlet for each coupling interaction. (n is the number of next neighbor carbons and it must have values between 1 and 4. Therefore, 0.011 - n × 0.000121 is always ≈ 0.011.).
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