Rel-(2R,3'R)-3'-(4-chlorophenyl)
spiro[indene-2,2'-oxiran]-1(3H)-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C16H11ClO2
Molecular Weight: 270.710
InChI= 1/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-
11/h2-9H,1H3
IUPAC Name:  Rel-(2R,3'R)-3'-(4-chlorophenyl)spiro[indene-2,2'-oxiran]-1(3H)-one
PubChem: 643579
NMRShiftDB: 30000520
Spectrometer: Bruker AC 300 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1178.9361 m 59 s
carbon16384220018518.518-1857.26858 m 4 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  178.2367  0.00023     0.859   0.0350    0.77432  0.066734   -2.989  0.0407
   2  161.9239  0.00017     0.894   0.0336     2.1663  0.370826   -2.882  0.0375
   3  154.3420  0.00019     0.772   0.0315     2.1172  0.396932   -3.009  0.0408
   4  137.6833  0.00015     1.039   0.0471     1.0825  0.131025   -3.033  0.0103
   5  135.3045  0.00010     1.470   0.0455     1.3570  0.133727   -3.031  0.0103
   6  135.0345  0.00008     4.998   0.0562    0.51120  0.009762   -3.031  0.0103
   7  130.2617  0.00013     0.890   0.0387     1.3087  0.166871   -2.989  0.0031
   8  129.2586  0.00002     9.378   0.0445    0.64475  0.005709   -2.989  0.0031
   9  127.4062  0.00002     9.208   0.0429    0.73953  0.007088   -2.987  0.0031
  10  125.0046  0.00004     4.877   0.0446    0.63905  0.010790   -2.986  0.0031
  11  123.4709  0.00015     0.830   0.0396     1.1078  0.142330   -2.985  0.0031
  12  117.7173  0.00006     4.998   0.0435    0.53327  0.008003   -2.985  0.0087
  13  107.4284  0.00030     5.849   0.1529    0.26011  0.009751   -2.981  0.0261
  14   20.8867  0.00016     4.048   0.0640    0.30650  0.007095   -2.907  0.0158
				
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 25 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 21.

FindIt Structures

 Best 25 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.976045 (10802029)    2: 0.975217 (  252702)    3: 0.974370 ( 4194309)
    4: 0.974215 ( 2797625)    5: 0.972600 (  363710)    6: 0.971995 (10802028)
    7: 0.971285 (  688830)    8: 0.970833 (  597890)    9: 0.970802 (  688712)
   10: 0.969869 (  584459)   11: 0.968909 (  688935)   12: 0.968805 (  688824)
   13: 0.968533 (11054762)   14: 0.968013 ( 1473402)   15: 0.967108 ( 2784890)
   16: 0.966416 (  186795)   17: 0.966046 (  688928)   18: 0.965935 (  688981)
   19: 0.965808 (  688938)   20: 0.965298 (  776393)   21: 0.964982 (  643579)
   22: 0.964345 (  745332)   23: 0.964208 (10061718)   24: 0.963577 (  264449)
   25: 0.945432 (11747661)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.960285 (  643579)    2: 0.951025 (  386583)    3: 0.944497 (  688745)
    4: 0.943662 ( 4902131)    5: 0.942703 (  597890)    6: 0.940370 ( 9042103)
    7: 0.939927 (  252702)    8: 0.939775 ( 4591105)    9: 0.938211 (  688830)
   10: 0.938188 ( 5468912)
			

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