Sign In Join Free

Products Information

Norcantharidin
Norcantharidin ID: API-6375
CAS:29745-04-8
Supplier:APIchem

Get a quote


SMILES:O1C2C3C(C1CC2)C(=O)OC3=O	ChemMol.com
FORMULA: C8H8O4
MASS: 168.1467
EXACT MASS: 168.0422587
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3319     0.0000 
   O   3    3.8315     1.7764     0.0000 
   O   4    4.9694     1.7763     3.5105     0.0000 
   C   5    2.7229     1.6095     1.7763     2.5818     0.0000 
   C   6    3.2042     1.6095     2.5818     1.7763     1.0000     0.0000 
   C   7    1.2280     4.2420     4.2556     4.4231     2.7229     2.7979 
   C   8    2.0062     3.5651     3.9615     3.4904     2.2361     2.0000 
   C   9    3.1032     5.6128     6.0400     5.1857     4.3362     4.0089 
   C  10    3.5587     5.1708     5.8808     4.4753     4.1117     3.5722 
   C  11    4.1563     0.9941     2.5788     1.0000     1.6117     0.9941 
   C  12    3.5614     0.9941     1.0000     2.5787     0.9941     1.6117 
   H  13    2.3855     2.1646     1.4951     3.4034     0.8500     1.8399 
   H  14    3.6809     2.1346     3.3923     1.4496     1.8445     0.8500 
   H  15    1.2957     5.0517     4.9070     5.2712     3.4943     3.6423 
   H  16    1.7906     4.3787     4.5989     4.3291     2.9581     2.8398 
   H  17    3.7015     6.1398     6.6372     5.5904     4.9165     4.5306 
   H  18    3.0124     5.9976     6.2683     5.7008     4.6280     4.4140 
   H  19    3.9018     4.9269     5.8120     4.0529     4.0368     3.3693 
   H  20    4.0975     5.7432     6.4967     4.9440     4.7255     4.1557 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.9828     2.1009     0.0000 
   C  10    2.3344     1.9828     1.0000     0.0000 
   C  11    3.7909     2.9620     4.8927     4.3427     0.0000 
   C  12    3.7019     3.2222     5.3231     5.0529     1.6094     0.0000 
   H  13    2.7688     2.5842     4.6091     4.5577     2.4134     1.2405 
   H  14    3.0041     2.0482     3.7824     3.1615     1.2036     2.4002 
   H  15    0.8500     1.8136     1.9400     2.6168     4.6361     4.4490 
   H  16    0.5649     0.8500     1.4866     1.7695     3.8097     3.9520 
   H  17    2.6010     2.6821     0.6200     1.1534     5.3766     5.8971 
   H  18    2.0516     2.4344     0.6200     1.6185     5.3379     5.6220 
   H  19    2.6788     2.1032     1.6185     0.6200     4.0385     4.9260 
   H  20    2.8874     2.6011     1.1994     0.6200     4.8870     5.6592 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.6715     0.0000 
   H  15    3.4132     3.8462     0.0000 
   H  16    3.1419     2.8814     1.0921     0.0000 
   H  17    5.2177     4.2289     2.4962     2.1056     0.0000 
   H  18    4.7988     4.2735     1.7428     1.6745     0.8574     0.0000 
   H  19    4.5818     2.8360     3.0948     2.1311     1.7272     2.2378 
   H  20    5.1777     3.6913     3.0610     2.3257     1.0001     1.7392 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8956     0.0000 



ATOMIC CHARGES
   O   1   -0.3716683547
   O   2   -0.3927461931
   O   3   -0.2499117324
   O   4   -0.2499117324
   C   5    0.0982201109
   C   6    0.0982201109
   C   7    0.0729110672
   C   8    0.0729110672
   C   9   -0.0234154709
   C  10   -0.0234154709
   C  11    0.3209310540
   C  12    0.3209310540
   H  13    0.0448179180
   H  14    0.0448179180
   H  15    0.0604288913
   H  16    0.0604288913
   H  17    0.0291127179
   H  18    0.0291127179
   H  19    0.0291127179
   H  20    0.0291127179


BOND ANGLES
   7    1    8   C3   O3   C3     23.079
  11    2   12   C2   O3   C2    108.095
   6    5    7   C3   C3   C3     83.824
   6    5   12   C3   C3   C2    107.852
   6    5   13   C3   C3   HC    167.987
   7    5   12   C3   C3   C2    168.324
   7    5   13   C3   C3   HC     84.163
  12    5   13   C2   C3   HC     84.161
   5    6    8   C3   C3   C3     90.001
   5    6   11   C3   C3   C2    107.849
   5    6   14   C3   C3   HC    171.075
   8    6   11   C3   C3   C2    162.149
   8    6   14   C3   C3   HC     81.073
  11    6   14   C2   C3   HC     81.076
   1    7    5   O3   C3   C3     76.968
   1    7    9   O3   C3   C3    149.357
   1    7   15   O3   C3   HC     74.679
   5    7    9   C3   C3   C3    133.675
   5    7   15   C3   C3   HC    151.646
   9    7   15   C3   C3   HC     74.678
   1    8    6   O3   C3   C3    106.221
   1    8   10   O3   C3   C3    126.278
   1    8   16   O3   C3   HC     63.139
   6    8   10   C3   C3   C3    127.501
   6    8   16   C3   C3   HC    169.360
  10    8   16   C3   C3   HC     63.139
   7    9   10   C3   C3   C3     97.501
   7    9   17   C3   C3   HC    174.997
   7    9   18   C3   C3   HC     87.504
  10    9   17   C3   C3   HC     87.503
  10    9   18   C3   C3   HC    174.995
  17    9   18   HC   C3   HC     87.492
   8   10    9   C3   C3   C3     82.499
   8   10   19   C3   C3   HC     92.504
   8   10   20   C3   C3   HC    175.006
   9   10   19   C3   C3   HC    175.004
   9   10   20   C3   C3   HC     92.506
  19   10   20   HC   C3   HC     92.490
   2   11    4   O3   C2   O2    125.948
   2   11    6   O3   C2   C3    108.101
   4   11    6   O2   C2   C3    125.950
   2   12    3   O3   C2   O2    125.950
   2   12    5   O3   C2   C3    108.102
   3   12    5   O2   C2   C3    125.948


TORSION ANGLES
   8    1    7    5      0.026
   8    1    7    9    179.974
   8    1    7   15    179.974
   7    1    8    6    179.974
   7    1    8   10      0.026
   7    1    8   16      0.026
  12    2   11    4    179.974
  12    2   11    6      0.026
  11    2   12    3    179.974
  11    2   12    5      0.026
   7    5    6    8      0.026
   7    5    6   11    179.974
   7    5    6   14      0.026
  12    5    6    8    179.974
  12    5    6   11      0.026
  12    5    6   14    179.974
  13    5    6    8      0.026
  13    5    6   11    179.974
  13    5    6   14      0.026
   6    5    7    1    179.974
   6    5    7    9      0.026
   6    5    7   15    179.974
  12    5    7    1      0.026
  12    5    7    9    179.974
  12    5    7   15      0.026
  13    5    7    1      0.026
  13    5    7    9    179.974
  13    5    7   15      0.026
   6    5   12    2      0.026
   6    5   12    3    179.974
   7    5   12    2    179.974
   7    5   12    3      0.026
  13    5   12    2    179.974
  13    5   12    3      0.026
   5    6    8    1      0.026
   5    6    8   10    179.974
   5    6    8   16      0.026
  11    6    8    1    179.974
  11    6    8   10      0.026
  11    6    8   16    179.974
  14    6    8    1    179.974
  14    6    8   10      0.026
  14    6    8   16    179.974
   5    6   11    2      0.026
   5    6   11    4    179.974
   8    6   11    2    179.974
   8    6   11    4      0.026
  14    6   11    2    179.974
  14    6   11    4      0.026
   1    7    9   10    179.974
   1    7    9   17      0.026
   1    7    9   18      0.026
   5    7    9   10      0.026
   5    7    9   17    179.974
   5    7    9   18    179.974
  15    7    9   10    179.974
  15    7    9   17      0.026
  15    7    9   18      0.026
   1    8   10    9      0.026
   1    8   10   19    179.974
   1    8   10   20      0.026
   6    8   10    9    179.974
   6    8   10   19      0.026
   6    8   10   20    179.974
  16    8   10    9      0.026
  16    8   10   19    179.974
  16    8   10   20      0.026
   7    9   10    8      0.026
   7    9   10   19      0.026
   7    9   10   20    179.974
  17    9   10    8    179.974
  17    9   10   19    179.974
  17    9   10   20      0.026
  18    9   10    8    179.974
  18    9   10   19    179.974
  18    9   10   20      0.026


CHIRAL ATOMS
  18    9   10   20      0.026
  18    9   10   20      0.026
  18    9   10   20      0.026
  18    9   10   20      0.026