3-[(E)-2-(2-bromo-5-methoxyphenyl)
vinyl]-4-(3-hydroxypropyl)-5,5-
dimethyldihydrofuran-2(3H)-one

NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C18H23BrO4
Molecular Weight: 383.277
InChI= 1/C18H23BrO4/c1-18(2)15(5-4-10-20)14(17(21)23-18)8-6-12-11-13(22-3)7-9-
16(12)19/h6-9,11,14-15,20H,4-5,10H2,1-3H3/b8-6+
IUPAC Name:  3-[(E)-2-(2-bromo-5-methoxyphenyl)vinyl]-4-(3-hydroxypropyl)-5,5-
dimethyldihydrofuran-2(3H)-one
PubChem: 5326163
NMRShiftDB: 30000900
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)163841286410.256-1207.2897 m 35 s
carbon (3)16384500025000.000-1378.2451 h 27 m


1D Proton Spectrum:

1D Proton Spectrum


Original 1D Carbon Spectrum:

Original 1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  175.3394  0.00038     2.540   0.1480    0.43683  0.045964   -2.241  0.0582
   2  158.9102  0.00028     3.035   0.1324    0.47142  0.038571   -2.097  0.0437
   3  137.3558  0.00101     0.741   0.1352    0.31105  0.089267   -1.940  0.0396
   4  136.8439  0.00023     2.789   0.1128    0.57291  0.049000   -1.939  0.0396
   5  134.0678  0.00012     8.331   0.1796    0.44576  0.017562   -1.985  0.0146
   6  133.4066  0.00076     0.897   0.1765    0.50167  0.191721   -1.983  0.0146
   7  133.3224  0.00010     8.793   0.1717    0.53642  0.021272   -1.983  0.0146
   8  127.4915  0.00010     8.749   0.1384    0.43696  0.012518   -1.968  0.0158
   9  116.0281  0.00061     0.926   0.1440    0.49162  0.147391   -1.979  0.0167
  10  115.5174  0.00011     9.097   0.1522    0.40355  0.011749   -1.978  0.0167
  11  114.1072  0.00024     2.203   0.1141     1.3716  0.287585   -1.940  0.0499
  12  113.8986  0.00078     0.808   0.1406    0.43458  0.135431   -1.939  0.0499
  13  112.1962  0.00014     9.555   0.1701    0.32483  0.009088   -1.927  0.0178
  14   85.4826  0.00021     4.281   0.1462    0.49090  0.032206   -1.857  0.0342
  15   77.3181  0.00029     9.408   0.2372    0.15764  0.005598   -1.829  0.0149
  16   77.0000  0.00027     9.013   0.2251    0.17254  0.006124   -1.828  0.0149
  17   76.6821  0.00028     8.819   0.2290    0.16916  0.006208   -1.827  0.0149
  18   62.4699  0.00018     9.144   0.2648    0.49491  0.027599   -1.906  0.0289
  19   55.4836  0.00011     8.681   0.1465    0.49009  0.015902   -1.806  0.0174
  20   55.4376  0.00069     0.775   0.1510    0.53167  0.205246   -1.806  0.0174
  21   51.6190  0.00008     8.589   0.1457    0.56889  0.020291   -1.808  0.0120
  22   50.8973  0.00009     9.116   0.1530    0.46841  0.014657   -1.805  0.0120
  23   46.8727  0.00094     0.755   0.1148    0.49929  0.146865   -1.900  0.1518
  24   36.8132  0.00154     1.022   0.1653    0.24659  0.059358   -1.534  0.1620
  25   31.0868  0.00010     8.954   0.1485    0.51067  0.016668   -1.756  0.0167
  26   30.9422  0.00152     0.510   0.1648    0.36777  0.195515   -1.756  0.0167
  27   30.1295  0.00101     0.865   0.1608    0.44056  0.146883   -1.797  0.1264
  28   29.6387  0.00151     1.184   0.2017    0.22829  0.057167   -1.795  0.1264
  29   28.2225  0.00012     9.782   0.1845    0.44430  0.015036   -1.792  0.0189
  30   27.0918  0.00122     0.887   0.1676    0.45770  0.161170   -1.911  0.1901
  31   25.7909  0.00013     9.645   0.1911    0.44509  0.015897   -1.773  0.0198
  32   22.5284  0.00103     0.916   0.1822    0.33645  0.110546   -1.804  0.0185
  33   21.9451  0.00014     9.817   0.1813    0.34405  0.010086   -1.802  0.0185
  34    0.9483  0.00216     0.509   0.1565    0.38220  0.205202   -1.898  0.3093
				

1D Carbon Spectrum (Deuterated Solvent and Impurity Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

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.)

FindIt Structures

 Best 1 structure (structure ID shown in parentheses):
    1: 0.948809 ( 5326163)
			

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

The correct structure is at position 8.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.890962 ( 3675449)    2: 0.890922 (  399364)    3: 0.890730 (  454964)
    4: 0.890135 (  463285)    5: 0.887813 ( 9001590)    6: 0.885488 (  438927)
    7: 0.882282 ( 3802149)    8: 0.879526 ( 5326163)    9: 0.878327 ( 9001589)
   10: 0.877719 ( 2863125)
			

Comments:

FindIt expects the carbon spectrum analysis results to contain only resonances from the major compound to be identified and the specified solvent. As shown in the table of determined 1D carbon resonances, the impurity resonances have integrals below the major component ones. They can be easily identified and marked in the 1D Analysis workwindow for deletion and the shown second carbon spectrum results.

VerifyIt reports the percentage of the total proton spectral integral consistent with the specified molecular structure. NMRanalyst and FindIt are fairly tolerant concerning impurities.


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