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Clausenamide
Clausenamide ID: API-28959
CAS:103541-15-7
Supplier:APIchem

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SMILES:O[C@@H]1[C@H]([C@H](N(C1=O)C)[C@H](O)c1ccccc1)c1ccccc1	ChemMol.com
FORMULA: C18H19NO3
MASS: 297.3484
EXACT MASS: 297.1364935
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.8543     0.0000 
   O   3    2.1756     4.3155     0.0000 
   N   4    2.5876     2.6767     1.7821     0.0000 
   C   5    2.5876     1.7321     2.5876     0.9999     0.0000 
   C   6    1.7820     2.0886     2.5877     1.6180     1.0000     0.0000 
   C   7    1.0000     3.0608     1.7820     1.6180     1.6180     1.0000 
   C   8    3.5201     1.0001     3.5201     1.7819     0.9999     1.7819 
   C   9    1.7820     3.3318     1.0001     1.0000     1.6180     1.6180 
   C  10    2.1756     1.9908     3.5202     2.5876     1.7820     1.0000 
   C  11    3.5202     3.1719     2.1756     1.0001     1.7820     2.5877 
   C  12    4.3155     1.7321     3.8543     2.0885     1.7320     2.6767 
   C  13    3.1718     1.3621     4.3155     3.0608     2.0886     1.7320 
   C  14    1.9909     2.9449     3.8543     3.3317     2.6767     1.7320 
   C  15    4.3772     2.6458     3.4093     1.8366     2.0000     2.9964 
   C  16    5.2268     2.0000     4.8530     3.0883     2.6458     3.5129 
   C  17    3.8234     2.1111     5.2268     4.0553     3.0883     2.6457 
   C  18    2.9191     3.3576     4.8530     4.2636     3.5129     2.6457 
   C  19    3.7214     3.0275     5.4574     4.5663     3.6779     3.0000 
   C  20    5.3283     3.4641     4.1336     2.7494     3.0000     3.9959 
   C  21    6.0457     3.0000     5.3865     3.7046     3.4641     4.3965 
   C  22    6.0900     3.6056     5.0777     3.5686     3.6056     4.5981 
   H  23    3.2981     1.9689     2.7536     0.9750     0.8499     1.8443 
   H  24    1.3313     2.5548     2.6834     2.1026     1.6153     0.6200 
   H  25    0.9063     3.6492     1.3313     1.8210     2.1026     1.6153 
   H  26    4.1143     0.8743     4.1143     2.3513     1.6200     2.3513 
   H  27    3.3804     3.6809     1.7132     1.1767     2.1362     2.7749 
   H  28    4.1143     3.5862     2.5891     1.6201     2.3514     3.1982 
   H  29    3.7583     2.7094     2.7019     1.1766     1.5990     2.5417 
   H  30    0.6199     4.4144     2.0051     2.8491     3.0316     2.3266 
   H  31    3.4874     0.7483     4.3267     2.8743     1.8744     1.8396 
   H  32    1.5116     3.4065     3.5519     3.3268     2.8379     1.8397 
   H  33    4.4734     0.6200     4.8764     3.1840     2.2901     2.7084 
   H  34    3.9233     2.8292     2.8029     1.3373     1.7732     2.7191 
   H  35    5.3490     1.7732     5.2134     3.4315     2.8292     3.5833 
   H  36    4.4210     2.1849     5.7278     4.4415     3.4493     3.1407 
   H  37    3.1094     3.9772     5.1675     4.7469     4.0544     3.1408 
   H  38    4.2777     3.5218     6.0662     5.1830     4.2849     3.6200 
   H  39    5.5089     4.0130     4.0874     2.9276     3.3532     4.3261 
   H  40    6.6006     3.3533     6.0026     4.3079     4.0131     4.9156 
   H  41    6.6659     4.2100     5.5492     4.1176     4.2100     5.2057 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5875     0.0000 
   C   9    0.9999     2.5875     0.0000 
   C  10    1.7820     2.1755     2.5876     0.0000 
   C  11    2.5876     2.1756     1.7821     3.5202     0.0000 
   C  12    3.3317     1.0000     3.0608     3.1718     1.9908     0.0000 
   C  13    2.6767     1.9908     3.3317     1.0000     3.8543     2.9449 
   C  14    2.0886     3.1718     3.0608     1.0000     4.3155     4.1646 
   C  15    3.3805     1.7321     2.8220     3.7189     1.2791     1.0000 
   C  16    4.2636     1.7321     4.0554     3.8234     2.9191     1.0000 
   C  17    3.5129     2.9191     4.2636     1.7320     4.8530     3.8169 
   C  18    3.0883     3.8233     4.0553     1.7320     5.2268     4.8207 
   C  19    3.6779     3.7213     4.5663     2.0000     5.4574     4.6746 
   C  20    4.3396     2.6458     3.6927     4.7072     1.9662     1.7321 
   C  21    5.0579     2.6458     4.7031     4.7901     3.2789     1.7320 
   C  22    5.0902     3.0001     4.5513     5.1687     2.9024     2.0000 
   H  23    2.2989     0.9750     1.9418     2.6036     1.2030     1.1194 
   H  24    0.9064     2.3793     1.8211     0.9063     3.0990     3.2936 
   H  25    0.6200     3.0989     0.9063     2.3794     2.6833     3.7514 
   H  26    3.1981     0.6200     3.1981     2.5890     2.5890     0.8743 
   H  27    2.5417     2.7018     1.5990     3.7583     0.6200     2.6054 
   H  28    3.1982     2.5891     2.3514     4.1143     0.6200     2.1727 
   H  29    2.7749     1.7131     2.1362     3.3804     0.6201     1.3810 
   H  30    1.4158     4.0024     1.9172     2.7929     3.6991     4.7308 
   H  31    2.8378     1.5116     3.3268     1.4157     3.5519     2.4044 
   H  32    1.8744     3.4874     2.8743     1.4158     4.3268     4.4530 
   H  33    3.6771     1.4158     3.9055     2.5599     3.5568     1.8397 
   H  34    2.9434     1.8396     2.2803     3.5537     0.6593     1.4158 
   H  35    4.4272     1.8398     4.3522     3.7290     3.4042     1.4158 
   H  36    4.0543     3.1094     4.7469     2.2900     5.1675     3.9157 
   H  37    3.4493     4.4210     4.4416     2.2901     5.7278     5.4204 
   H  38    4.2849     4.2776     5.1830     2.6200     6.0662     5.2088 
   H  39    4.5452     3.1407     3.7934     5.1106     2.0118     2.2900 
   H  40    5.6210     3.1408     5.3039     5.2341     3.8989     2.2901 
   H  41    5.6679     3.6200     5.0848     5.7881     3.3809     2.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    3.7123     4.6618     0.0000 
   C  16    3.3577     4.8208     1.7321     0.0000 
   C  17    1.0000     2.0000     4.6512     4.0684     0.0000 
   C  18    2.0000     1.0000     5.4391     5.3402     1.7320     0.0000 
   C  19    1.7320     1.7320     5.4346     5.0173     1.0000     1.0000 
   C  20    4.6357     5.6582     0.9999     2.0000     5.5390     6.4191 
   C  21    4.3570     5.7899     2.0000     0.9999     5.0596     6.3355 
   C  22    4.9083     6.1572     1.7320     1.7321     5.7152     6.8179 
   H  23    2.7433     3.5228     1.1521     2.1170     3.7287     4.3344 
   H  24    1.8699     1.2582     3.6032     4.1111     2.6332     2.2406 
   H  25    3.2937     2.5548     3.6552     4.7176     4.1110     3.5468 
   H  26    2.1727     3.5861     1.8397     1.2347     2.9824     4.1273 
   H  27    4.2216     4.4556     1.8813     3.5391     5.2198     5.4108 
   H  28    4.3888     4.9287     1.2504     2.9825     5.3815     5.8302 
   H  29    3.5577     4.2618     0.7082     2.2990     4.5414     5.1117 
   H  30    3.7868     2.5782     4.6813     5.6754     4.4416     3.4691 
   H  31    0.6200     2.2900     3.2414     2.7483     1.4158     2.6199 
   H  32    2.2901     0.6201     4.8361     5.1902     2.6200     1.4158 
   H  33    1.7979     3.4773     2.8293     1.7733     2.3346     3.7828 
   H  34    3.7138     4.4385     0.6200     2.2901     4.6933     5.2854 
   H  35    3.1195     4.7057     2.2901     0.6200     3.7143     5.1194 
   H  36    1.4158     2.6199     4.8194     4.0129     0.6200     2.2900 
   H  37    2.6200     1.4158     6.0090     5.9572     2.2901     0.6201 
   H  38    2.2901     2.2901     6.0023     5.4837     1.4158     1.4158 
   H  39    5.1265     6.0299     1.4157     2.6200     6.0567     6.8383 
   H  40    4.7139     6.2292     2.6201     1.4158     5.3342     6.7109 
   H  41    5.5222     6.7757     2.2900     2.2900     6.3164     7.4372 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.3670     0.0000 
   C  21    6.0147     1.7321     0.0000 
   C  22    6.6227     1.0000     1.0000     0.0000 
   H  23    4.4197     2.1517     2.7899     2.8032     0.0000 
   H  24    2.7741     4.6010     5.0087     5.2175     2.4521     0.0000 
   H  25    4.2150     4.5640     5.4521     5.3863     2.6624     1.4809 
   H  26    3.8797     2.6008     2.2146     2.7431     1.4479     2.9254 
   H  27    5.7423     2.4550     3.8746     3.4299     1.7320     3.2030 
   H  28    6.0271     1.6065     3.1484     2.5991     1.6612     3.7177 
   H  29    5.2307     1.5729     2.6940     2.4191     0.8146     3.1172 
   H  30    4.3098     5.5924     6.4475     6.4113     3.6644     1.9325 
   H  31    2.2900     4.1234     3.7482     4.3330     2.3788     2.1561 
   H  32    2.2901     5.8356     6.1322     6.4158     3.6840     1.2445 
   H  33    3.3150     3.5192     2.7431     3.4850     2.3754     3.1692 
   H  34    5.3943     1.4158     2.6200     2.2901     0.9747     3.2946 
   H  35    4.6941     2.6201     1.4158     2.2901     2.4617     4.1475 
   H  36    1.4157     5.6472     4.9767     5.7150     3.9988     3.1963 
   H  37    1.4158     6.9959     6.9514     7.4196     4.8891     2.6677 
   H  38    0.6200     6.9181     6.4733     7.1274     5.0113     3.3839 
   H  39    6.8502     0.6199     2.2901     1.4158     2.5100     4.9109 
   H  40    6.3136     2.2902     0.6200     1.4158     3.3779     5.5195 
   H  41    7.2323     1.4158     1.4158     0.6199     3.3955     5.8242 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.7176     0.0000 
   H  27    2.4910     3.1624     0.0000 
   H  28    3.2576     2.9044     0.8768     0.0000 
   H  29    2.9939     2.0429     1.2400     0.8769     0.0000 
   H  30    1.0287     4.6106     3.4575     4.2590     4.0226     0.0000 
   H  31    3.4548     1.5899     3.9868     4.0398     3.1789     4.0840 
   H  32    2.2217     3.9641     4.3801     4.9467     4.3618     2.0535 
   H  33    4.2607     1.0000     4.1073     3.9004     3.0331     5.0343 
   H  34    3.1482     2.1301     1.2676     0.7745     0.1775     4.1766 
   H  35    4.9318     1.2347     4.0204     3.5323     2.7896     5.8415 
   H  36    4.6627     3.0480     5.5824     5.6597     4.7970     5.0405 
   H  37    3.8394     4.7409     5.8696     6.3389     5.6508     3.5978 
   H  38    4.8107     4.3891     6.3594     6.6305     5.8245     4.8517 
   H  39    4.6917     3.1643     2.3743     1.4992     1.7963     5.7105 
   H  40    6.0352     2.6458     4.4938     3.7583     3.3132     7.0206 
   H  41    5.9387     3.3532     3.8640     3.0017     2.9494     6.9665 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.1928     3.9719     0.0000 
   H  34    3.3214     4.5391     3.1269     0.0000 
   H  35    2.4996     5.1339     1.3800     2.8060     0.0000 
   H  36    1.6200     3.2400     2.2396     4.9369     3.5823     0.0000 
   H  37    3.2400     1.6200     4.4010     5.8262     5.7395     2.8059 
   H  38    2.8059     2.8059     3.7402     5.9857     5.1166     1.6199 
   H  39    4.6428     6.1550     4.1077     1.6200     3.2400     6.1975 
   H  40    4.0954     6.6058     3.0001     3.2401     1.6200     5.1836 
   H  41    4.9423     7.0285     4.0601     2.8059     2.8059     6.2974 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    1.6200     0.0000 
   H  39    7.3984     7.4162     0.0000 
   H  40    7.3303     6.7342     2.8060     0.0000 
   H  41    8.0393     7.7304     1.6200     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.3818867519
   O   2   -0.3853106015
   O   3   -0.2727400804
   N   4   -0.2958705188
   C   5    0.0653769121
   C   6    0.0399680546
   C   7    0.1395668130
   C   8    0.0992967280
   C   9    0.2449561239
   C  10   -0.0394849926
   C  11    0.0036583104
   C  12   -0.0173617250
   C  13   -0.0581502280
   C  14   -0.0581502280
   C  15   -0.0560647817
   C  16   -0.0560647817
   C  17   -0.0614906126
   C  18   -0.0614906126
   C  19   -0.0617414693
   C  20   -0.0614198151
   C  21   -0.0614198151
   C  22   -0.0617396542
   H  23    0.0536161060
   H  24    0.0397907732
   H  25    0.0696950543
   H  26    0.0662354403
   H  27    0.0428582324
   H  28    0.0428582324
   H  29    0.0428582324
   H  30    0.2104530279
   H  31    0.0620395735
   H  32    0.0620395735
   H  33    0.2103126558
   H  34    0.0621110280
   H  35    0.0621110280
   H  36    0.0617665633
   H  37    0.0617665633
   H  38    0.0617583564
   H  39    0.0617674610
   H  40    0.0617674610
   H  41    0.0617583635


BOND ANGLES
   7    1   30   C3   O3   HO    120.003
   8    2   33   C3   O3   HO    120.007
   5    4    9   C3  Nam   C2    108.000
   5    4   11   C3  Nam   C3    126.002
   9    4   11   C2  Nam   C3    125.998
   4    5    6  Nam   C3   C3    108.001
   4    5    8  Nam   C3   C3    126.000
   4    5   23  Nam   C3   HC     63.000
   6    5    8   C3   C3   C3    125.999
   6    5   23   C3   C3   HC    171.001
   8    5   23   C3   C3   HC     63.000
   5    6    7   C3   C3   C3    107.997
   5    6   10   C3   C3  Car    126.001
   5    6   24   C3   C3   HC    171.002
   7    6   10   C3   C3  Car    126.001
   7    6   24   C3   C3   HC     63.004
  10    6   24  Car   C3   HC     62.997
   1    7    6   O3   C3   C3    126.000
   1    7    9   O3   C3   C2    125.998
   1    7   25   O3   C3   HC     62.998
   6    7    9   C3   C3   C2    108.001
   6    7   25   C3   C3   HC    171.001
   9    7   25   C2   C3   HC     63.000
   2    8    5   O3   C3   C3    120.004
   2    8   12   O3   C3  Car    119.992
   2    8   26   O3   C3   HC     59.996
   5    8   12   C3   C3  Car    120.003
   5    8   26   C3   C3   HC    179.974
  12    8   26  Car   C3   HC     59.996
   3    9    4   O2   C2  Nam    125.998
   3    9    7   O2   C2   C3    126.002
   4    9    7  Nam   C2   C3    108.000
   6   10   13   C3  Car  Car    120.001
   6   10   14   C3  Car  Car    120.001
  13   10   14  Car  Car  Car    119.999
   4   11   27  Nam   C3   HC     90.000
   4   11   28  Nam   C3   HC    179.974
   4   11   29  Nam   C3   HC     89.993
  27   11   28   HC   C3   HC     90.000
  27   11   29   HC   C3   HC    179.974
  28   11   29   HC   C3   HC     90.007
   8   12   15   C3  Car  Car    119.998
   8   12   16   C3  Car  Car    120.005
  15   12   16  Car  Car  Car    119.997
  10   13   17  Car  Car  Car    120.001
  10   13   31  Car  Car   HC    119.998
  17   13   31  Car  Car   HC    120.002
  10   14   18  Car  Car  Car    120.001
  10   14   32  Car  Car   HC    120.002
  18   14   32  Car  Car   HC    119.997
  12   15   20  Car  Car  Car    120.002
  12   15   34  Car  Car   HC    119.989
  20   15   34  Car  Car   HC    120.009
  12   16   21  Car  Car  Car    120.001
  12   16   35  Car  Car   HC    119.997
  21   16   35  Car  Car   HC    120.002
  13   17   19  Car  Car  Car    120.001
  13   17   36  Car  Car   HC    120.002
  19   17   36  Car  Car   HC    119.998
  14   18   19  Car  Car  Car    120.001
  14   18   37  Car  Car   HC    119.997
  19   18   37  Car  Car   HC    120.002
  17   19   18  Car  Car  Car    119.999
  17   19   38  Car  Car   HC    120.001
  18   19   38  Car  Car   HC    120.001
  15   20   22  Car  Car  Car    120.001
  15   20   39  Car  Car   HC    120.000
  22   20   39  Car  Car   HC    119.999
  16   21   22  Car  Car  Car    120.002
  16   21   40  Car  Car   HC    120.000
  22   21   40  Car  Car   HC    119.998
  20   22   21  Car  Car  Car    119.997
  20   22   41  Car  Car   HC    120.003
  21   22   41  Car  Car   HC    120.000


TORSION ANGLES
   6    7    1   30    179.974
   9    7    1   30      0.026
  25    7    1   30      0.026
   5    8    2   33    179.974
  12    8    2   33      0.026
  26    8    2   33      0.026
   9    4    5    6      0.026
   9    4    5    8    179.974
   9    4    5   23    179.974
  11    4    5    6    179.974
  11    4    5    8      0.026
  11    4    5   23      0.026
   5    4    9    3    179.974
   5    4    9    7      0.026
  11    4    9    3      0.026
  11    4    9    7    179.974
   5    4   11   27    179.974
   5    4   11   28    179.974
   5    4   11   29      0.026
   9    4   11   27      0.026
   9    4   11   28      0.026
   9    4   11   29    179.974
   4    5    6    7      0.026
   4    5    6   10    179.974
   4    5    6   24      0.026
   8    5    6    7    179.974
   8    5    6   10      0.026
   8    5    6   24    179.974
  23    5    6    7      0.026
  23    5    6   10    179.974
  23    5    6   24      0.026
   4    5    8    2    179.974
   4    5    8   12      0.026
   4    5    8   26      0.026
   6    5    8    2      0.026
   6    5    8   12    179.974
   6    5    8   26    179.974
  23    5    8    2    179.974
  23    5    8   12      0.026
  23    5    8   26      0.026
   5    6    7    1    179.974
   5    6    7    9      0.026
   5    6    7   25      0.026
  10    6    7    1      0.026
  10    6    7    9    179.974
  10    6    7   25    179.974
  24    6    7    1      0.026
  24    6    7    9    179.974
  24    6    7   25    179.974
   5    6   10   13      0.026
   5    6   10   14    179.974
   7    6   10   13    179.974
   7    6   10   14      0.026
  24    6   10   13    179.974
  24    6   10   14      0.026
   1    7    9    3      0.026
   1    7    9    4    179.974
   6    7    9    3    179.974
   6    7    9    4      0.026
  25    7    9    3      0.026
  25    7    9    4    179.974
   2    8   12   15    179.974
   2    8   12   16      0.026
   5    8   12   15      0.026
   5    8   12   16    179.974
  26    8   12   15    179.974
  26    8   12   16      0.026
   6   10   13   17    179.974
   6   10   13   31      0.026
  14   10   13   17      0.026
  14   10   13   31    179.974
   6   10   14   18    179.974
   6   10   14   32      0.026
  13   10   14   18      0.026
  13   10   14   32    179.974
   8   12   15   20    179.974
   8   12   15   34      0.026
  16   12   15   20      0.026
  16   12   15   34    179.974
   8   12   16   21    179.974
   8   12   16   35      0.026
  15   12   16   21      0.026
  15   12   16   35    179.974
  10   13   17   19      0.026
  10   13   17   36    179.974
  31   13   17   19    179.974
  31   13   17   36      0.026
  10   14   18   19      0.026
  10   14   18   37    179.974
  32   14   18   19    179.974
  32   14   18   37      0.026
  12   15   20   22      0.026
  12   15   20   39    179.974
  34   15   20   22    179.974
  34   15   20   39      0.026
  12   16   21   22      0.026
  12   16   21   40    179.974
  35   16   21   22    179.974
  35   16   21   40      0.026
  13   17   19   18      0.026
  13   17   19   38    179.974
  36   17   19   18    179.974
  36   17   19   38      0.026
  14   18   19   17      0.026
  14   18   19   38    179.974
  37   18   19   17    179.974
  37   18   19   38      0.026
  15   20   22   21      0.026
  15   20   22   41    179.974
  39   20   22   21    179.974
  39   20   22   41      0.026
  16   21   22   20      0.026
  16   21   22   41    179.974
  40   21   22   20    179.974
  40   21   22   41      0.026


CHIRAL ATOMS
  40   21   22   41      0.026
  40   21   22   41      0.026
  40   21   22   41      0.026
  40   21   22   41      0.026