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3-(4-phenylphenyl)tetralin-1-ol
3-(4-phenylphenyl)tetralin-1-ol ID: AN-40189
CAS:56181-66-9
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1	92045
FORMULA: C22H20O
MASS: 300.3936
EXACT MASS: 300.1514153
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.6457     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    3.0000     1.0000     1.7320     0.0000 
   C   5    1.0000     1.7320     1.0000     2.0000     0.0000 
   C   6    2.6457     1.7320     2.0000     1.0000     1.7320     0.0000 
   C   7    1.7320     2.0000     1.7320     1.7320     1.0000     1.0000 
   C   8    3.4641     1.0001     1.7321     1.7321     2.6458     2.6458 
   C   9    3.5081     2.6799     3.0416     1.7603     2.6903     1.0417 
   C  10    2.0073     3.0416     2.6799     2.6903     1.7603     1.7761 
   C  11    4.3589     1.7321     2.6458     2.0000     3.4641     3.0000 
   C  12    3.6056     1.7321     2.0000     2.6458     3.0000     3.4641 
   C  13    3.6691     3.5321     3.6766     2.7087     3.0693     1.8001 
   C  14    3.0489     3.6766     3.5321     3.0693     2.7087     2.0693 
   C  15    5.1962     2.6458     3.4641     3.0000     4.3589     4.0000 
   C  16    4.5826     2.6458     3.0000     3.4641     4.0000     4.3589 
   C  17    5.2915     3.0000     3.6056     3.6055     4.5826     4.5826 
   C  18    6.2450     4.0001     4.5827     4.5826     5.5678     5.5678 
   C  19    7.0000     4.5827     5.2916     5.0001     6.2450     6.0000 
   C  20    6.5575     4.5826     5.0001     5.2915     6.0000     6.2450 
   C  21    7.9373     5.5678     6.2450     6.0000     7.2111     7.0000 
   C  22    7.5499     5.5678     6.0000     6.2450     7.0000     7.2111 
   C  23    8.1854     6.0000     6.5575     6.5575     7.5499     7.5498 
   H  24    2.6009     0.6201     0.8743     1.6200     1.8397     2.2901 
   H  25    2.1829     1.0812     0.6200     2.0295     1.5968     2.5068 
   H  26    1.4156     1.5967     0.6200     2.3451     1.0813     2.5068 
   H  27    3.4977     1.5967     2.3450     0.6199     2.5068     1.0812 
   H  28    3.4977     1.0812     2.0295     0.6200     2.5068     1.5968 
   H  29    0.8743     1.8397     0.8743     2.3716     0.6201     2.2901 
   H  30    4.0532     2.8620     3.3912     1.8710     3.1811     1.4559 
   H  31    1.7865     3.3912     2.8620     3.1811     1.8710     2.3300 
   H  32    4.4726     1.8397     2.8292     1.7732     3.5191     2.7430 
   H  33    3.2069     1.8397     1.7733     2.8292     2.7431     3.5191 
   H  34    0.6201     2.8292     1.8397     3.3533     1.4158     3.1408 
   H  35    4.2751     4.0813     4.2805     3.2061     3.6892     2.3593 
   H  36    3.4078     4.2805     4.0813     3.6892     3.2061     2.6893 
   H  37    5.7415     3.1408     4.0131     3.3533     4.8708     4.3433 
   H  38    4.8213     3.1409     3.3533     4.0131     4.3434     4.8708 
   H  39    6.9386     4.4187     5.2100     4.7206     6.1257     5.7153 
   H  40    6.1988     4.4187     4.7207     5.2101     5.7153     6.1257 
   H  41    8.4158     5.9770     6.7056     6.3328     7.6541     7.3297 
   H  42    7.8169     5.9770     6.3328     6.7055     7.3297     7.6540 
   H  43    8.7923     6.6200     7.1725     7.1725     8.1660     8.1660 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    1.7761     3.4923     0.0000 
   C  10    1.0417     4.0416     2.0694     0.0000 
   C  11    3.6056     1.0000     3.6231     4.6265     0.0000 
   C  12    3.6055     1.0000     4.3908     4.6204     1.7320     0.0000 
   C  13    2.0693     4.4241     1.0416     1.8001     4.6402     5.2641 
   C  14    1.8001     4.6536     1.8001     1.0416     5.0693     5.3622 
   C  15    4.5826     1.7320     4.5978     5.6113     1.0000     2.0000 
   C  16    4.5826     1.7320     5.2242     5.6064     2.0000     1.0000 
   C  17    5.0000     2.0000     5.3125     6.0416     1.7320     1.7320 
   C  18    6.0000     3.0000     6.2640     7.0416     2.6458     2.6458 
   C  19    6.5575     3.6056     6.5703     7.5930     3.0000     3.4641 
   C  20    6.5575     3.6055     7.0229     7.5893     3.4641     3.0000 
   C  21    7.5499     4.5826     7.5619     8.5870     4.0000     4.3589 
   C  22    7.5498     4.5826     7.9583     8.5838     4.3589     4.0000 
   C  23    8.0000     5.0000     8.2015     9.0416     4.5826     4.5826 
   H  24    2.3716     0.8743     3.2738     3.3918     1.8397     1.2347 
   H  25    2.3451     1.4155     3.5372     3.2997     2.4059     1.4332 
   H  26    2.0295     2.1829     3.5409     2.8385     3.1512     2.1943 
   H  27    2.0295     2.1829     1.4309     2.8551     2.1944     3.1512 
   H  28    2.3451     1.4155     2.2030     3.3102     1.4332     2.4059 
   H  29    1.6200     2.6008     3.2824     2.3134     3.5191     2.7430 
   H  30    2.3300     3.5458     0.6199     2.6893     3.5020     4.5015 
   H  31    1.4559     4.3808     2.6893     0.6199     5.0498     4.8552 
   H  32    3.4849     1.4158     3.2185     4.4631     0.6201     2.2901 
   H  33    3.4849     1.4158     4.5085     4.4531     2.2901     0.6200 
   H  34    2.2901     3.5191     4.0575     2.6273     4.4726     3.4849 
   H  35    2.6893     4.9366     1.4558     2.3593     5.0700     5.8093 
   H  36    2.3593     5.2633     2.3593     1.4558     5.6893     5.9510 
   H  37    5.0104     2.2901     4.8313     6.0212     1.4158     2.6200 
   H  38    5.0105     2.2901     5.7714     6.0137     2.6200     1.4158 
   H  39    6.3470     3.4849     6.2081     7.3695     2.7430     3.5191 
   H  40    6.3470     3.4849     6.9648     7.3634     3.5191     2.7431 
   H  41    7.9350     5.0104     7.8258     8.9646     4.3433     4.8708 
   H  42    7.9350     5.0104     8.4386     8.9595     4.8707     4.3433 
   H  43    8.6200     5.6199     8.8078     9.6616     5.1927     5.1927 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    5.6239     6.0693     0.0000 
   C  16    6.1488     6.3159     1.7320     0.0000 
   C  17    6.3060     6.6282     1.0000     1.0000     0.0000 
   C  18    7.2708     7.6205     1.7321     1.7321     1.0001     0.0000 
   C  19    7.6041     8.0693     2.0000     2.6458     1.7321     1.0000 
   C  20    8.0001     8.2564     2.6458     2.0000     1.7321     1.0000 
   C  21    8.5976     9.0693     3.0000     3.4641     2.6458     1.7320 
   C  22    8.9498     9.2362     3.4641     3.0000     2.6458     1.7320 
   C  23    9.2226     9.6098     3.6055     3.6056     3.0000     2.0000 
   H  24    4.0824     4.1306     2.6008     2.2146     2.7430     3.7289 
   H  25    4.2420     4.1446     3.1021     2.4267     3.1102     4.0631 
   H  26    4.0730     3.7860     3.8917     3.1671     3.8981     4.8385 
   H  27    2.4601     3.0207     3.1671     3.8917     3.8981     4.8385 
   H  28    3.2097     3.6571     2.4267     3.1021     3.1101     4.0630 
   H  29    3.6893     3.2988     4.3318     3.7288     4.4186     5.3763 
   H  30    1.4558     2.3593     4.4323     5.2578     5.2283     6.1415 
   H  31    2.3593     1.4558     6.0159     5.8535     6.3696     7.3664 
   H  32    4.2555     4.7876     1.4158     2.6200     2.2901     3.1409 
   H  33    5.3030     5.2793     2.6200     1.4158     2.2901     3.1408 
   H  34    4.2747     3.6688     5.2330     4.4186     5.2100     6.1257 
   H  35    0.6200     1.4558     6.0346     6.6679     6.7672     7.7142 
   H  36    1.4558     0.6200     6.6892     6.9132     7.2428     8.2364 
   H  37    5.8708     6.4005     0.6200     2.2901     1.4158     1.8397 
   H  38    6.6692     6.7762     2.2901     0.6201     1.4158     1.8397 
   H  39    7.2485     7.7767     1.7732     2.8292     1.8397     1.4158 
   H  40    7.9090     8.0887     2.8292     1.7733     1.8397     1.4158 
   H  41    8.8667     9.3937     3.3533     4.0131     3.1408     2.2901 
   H  42    9.4143     9.6535     4.0130     3.3533     3.1408     2.2900 
   H  43    9.8316    10.2273     4.2100     4.2100     3.6200     2.6199 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     2.0000     0.0000 
   C  22    2.0000     1.0000     1.7320     0.0000 
   C  23    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  24    4.4187     4.2029     5.3763     5.2004     5.7153     0.0000 
   H  25    4.8263     4.4225     5.7557     5.4215     6.0148     0.5869 
   H  26    5.6193     5.1440     6.5415     6.1381     6.7706     1.3134 
   H  27    5.1441     5.6193     6.1381     6.5415     6.7706     2.2128 
   H  28    4.4225     4.8263     5.4215     5.7556     6.0148     1.6309 
   H  29    6.1257     5.7153     7.0643     6.7115     7.3256     1.7320 
   H  30    6.3568     6.9576     7.3341     7.8606     8.0299     3.4791 
   H  31    7.9733     7.8514     8.9590     8.8507     9.3618     3.6554 
   H  32    3.3533     4.0131     4.3434     4.8708     5.0105     2.1302 
   H  33    4.0131     3.3533     4.8708     4.3433     5.0104     1.2347 
   H  34    6.9386     6.3470     7.8437     7.3256     8.0177     2.6457 
   H  35    7.9902     8.4786     8.9753     9.4127     9.6402     4.6494 
   H  36    8.6893     8.8628     9.6893     9.8452    10.2271     4.7169 
   H  37    1.7733     2.8292     2.7431     3.5191     3.4849     3.1644 
   H  38    2.8292     1.7732     3.5191     2.7430     3.4849     2.6458 
   H  39    0.6201     2.2901     1.4158     2.6200     2.2901     4.3379 
   H  40    2.2901     0.6200     2.6200     1.4158     2.2901     3.9755 
   H  41    1.4158     2.6200     0.6200     2.2901     1.4158     5.8321 
   H  42    2.6199     1.4157     2.2900     0.6200     1.4158     5.5677 
   H  43    2.2900     2.2900     1.4157     1.4158     0.6200     6.3328 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.6462     2.9532     0.0000 
   H  28    2.1560     2.6462     0.7971     0.0000 
   H  29    1.3134     0.5869     2.9378     2.7883     0.0000 
   H  30    3.8235     3.9378     1.3662     2.1589     3.7459     0.0000 
   H  31    3.4673     2.8881     3.4100     3.7977     2.3156     3.3092 
   H  32    2.7169     3.3946     1.7992     1.1540     3.6793     3.0199 
   H  33    1.1541     1.7992     3.3946     2.7169     2.3800     4.6989 
   H  34    2.1355     1.3414     3.8988     3.7874     1.0000     4.5783 
   H  35    4.8361     4.6889     2.8758     3.6571     4.3093     1.6657 
   H  36    4.6990     4.2871     3.6310     4.2765     3.7690     2.8787 
   H  37    3.6870     4.4690     3.4185     2.7467     4.8860     4.5910 
   H  38    2.7467     3.4185     4.4691     3.6870     4.0000     5.8342 
   H  39    4.7985     5.5955     4.7982     4.1202     6.0677     5.9501 
   H  40    4.1203     4.7982     5.5955     4.7985     5.3800     6.9544 
   H  41    6.2417     7.0341     6.4181     5.7366     7.5414     7.5553 
   H  42    5.7366     6.4180     7.0340     6.2416     6.9999     8.3690 
   H  43    6.6257     7.3769     7.3769     6.6256     7.9350     8.6255 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.9405     0.0000 
   H  33    4.6136     2.8059     0.0000 
   H  34    2.3818     4.6666     3.0074     0.0000 
   H  35    2.8787     4.6383     5.8776     4.8842     0.0000 
   H  36    1.6657     5.4046     5.8434     4.0199     1.6658     0.0000 
   H  37    6.4597     1.6200     3.2400     5.8080     6.2345     7.0188 
   H  38    6.2133     3.2401     1.6200     4.5826     7.2042     7.3620 
   H  39    7.7859     3.0000     4.1077     6.9323     7.6021     8.3955 
   H  40    7.5827     4.1078     3.0000     5.9434     8.4157     8.6846 
   H  41    9.3626     4.6201     5.4053     8.3506     9.2123    10.0129 
   H  42    9.1943     5.4053     4.6200     7.5498     9.8943    10.2564 
   H  43    9.9808     5.6083     5.6083     8.6141    10.2430    10.8449 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    1.3800     3.1269     0.0000 
   H  40    3.1269     1.3800     2.8059     0.0000 
   H  41    3.0000     4.1077     1.6200     3.2400     0.0000 
   H  42    4.1077     2.9999     3.2400     1.6199     2.8059     0.0000 
   H  43    4.0601     4.0600     2.8059     2.8059     1.6199     1.6200 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.3871536586
   C   2   -0.0092218721
   C   3   -0.0155475284
   C   4   -0.0204165184
   C   5    0.0809832582
   C   6   -0.0411686179
   C   7   -0.0159406803
   C   8   -0.0438351273
   C   9   -0.0582153826
   C  10   -0.0558657015
   C  11   -0.0577219264
   C  12   -0.0577219264
   C  13   -0.0614825658
   C  14   -0.0614040361
   C  15   -0.0537644976
   C  16   -0.0537644976
   C  17   -0.0178663346
   C  18   -0.0178828174
   C  19   -0.0540301507
   C  20   -0.0540301507
   C  21   -0.0611841132
   C  22   -0.0611841132
   C  23   -0.0617225924
   H  24    0.0352851798
   H  25    0.0299301507
   H  26    0.0299301507
   H  27    0.0319115528
   H  28    0.0319115528
   H  29    0.0643646332
   H  30    0.0620383747
   H  31    0.0621186635
   H  32    0.0620556886
   H  33    0.0620556886
   H  34    0.2102311921
   H  35    0.0617666590
   H  36    0.0617676628
   H  37    0.0623701262
   H  38    0.0623701262
   H  39    0.0623617033
   H  40    0.0623617033
   H  41    0.0617760786
   H  42    0.0617760786
   H  43    0.0617585856


BOND ANGLES
   5    1   34   C3   O3   HO    119.997
   3    2    4   C3   C3   C3    120.001
   3    2    8   C3   C3  Car    119.998
   3    2   24   C3   C3   HC     60.003
   4    2    8   C3   C3  Car    120.001
   4    2   24   C3   C3   HC    179.974
   8    2   24  Car   C3   HC     59.995
   2    3    5   C3   C3   C3    120.001
   2    3   25   C3   C3   HC     79.997
   2    3   26   C3   C3   HC    159.996
   5    3   25   C3   C3   HC    160.002
   5    3   26   C3   C3   HC     80.004
  25    3   26   HC   C3   HC     79.999
   2    4    6   C3   C3  Car    119.999
   2    4   27   C3   C3   HC    160.002
   2    4   28   C3   C3   HC     79.993
   6    4   27  Car   C3   HC     80.000
   6    4   28  Car   C3   HC    160.009
  27    4   28   HC   C3   HC     80.009
   1    5    3   O3   C3   C3    120.001
   1    5    7   O3   C3  Car    120.001
   1    5   29   O3   C3   HC     60.003
   3    5    7   C3   C3  Car    119.999
   3    5   29   C3   C3   HC     59.998
   7    5   29  Car   C3   HC    179.974
   4    6    7   C3  Car  Car    120.001
   4    6    9   C3  Car  Car    119.116
   7    6    9  Car  Car  Car    120.884
   5    7    6   C3  Car  Car    120.001
   5    7   10   C3  Car  Car    119.116
   6    7   10  Car  Car  Car    120.884
   2    8   11   C3  Car  Car    119.998
   2    8   12   C3  Car  Car    120.001
  11    8   12  Car  Car  Car    120.001
   6    9   13  Car  Car  Car    119.554
   6    9   30  Car  Car   HC    120.218
  13    9   30  Car  Car   HC    120.228
   7   10   14  Car  Car  Car    119.554
   7   10   31  Car  Car   HC    120.218
  14   10   31  Car  Car   HC    120.228
   8   11   15  Car  Car  Car    120.001
   8   11   32  Car  Car   HC    119.997
  15   11   32  Car  Car   HC    120.002
   8   12   16  Car  Car  Car    119.999
   8   12   33  Car  Car   HC    120.001
  16   12   33  Car  Car   HC    120.001
   9   13   14  Car  Car  Car    119.563
   9   13   35  Car  Car   HC    120.212
  14   13   35  Car  Car   HC    120.225
  10   14   13  Car  Car  Car    119.563
  10   14   36  Car  Car   HC    120.212
  13   14   36  Car  Car   HC    120.225
  11   15   17  Car  Car  Car    119.999
  11   15   37  Car  Car   HC    120.001
  17   15   37  Car  Car   HC    120.001
  12   16   17  Car  Car  Car    120.001
  12   16   38  Car  Car   HC    120.002
  17   16   38  Car  Car   HC    119.997
  15   17   16  Car  Car  Car    120.001
  15   17   18  Car  Car  Car    120.001
  16   17   18  Car  Car  Car    119.998
  17   18   19  Car  Car  Car    119.998
  17   18   20  Car  Car  Car    120.001
  19   18   20  Car  Car  Car    120.001
  18   19   21  Car  Car  Car    120.001
  18   19   39  Car  Car   HC    119.997
  21   19   39  Car  Car   HC    120.002
  18   20   22  Car  Car  Car    119.999
  18   20   40  Car  Car   HC    120.001
  22   20   40  Car  Car   HC    120.001
  19   21   23  Car  Car  Car    119.999
  19   21   41  Car  Car   HC    120.001
  23   21   41  Car  Car   HC    120.001
  20   22   23  Car  Car  Car    120.001
  20   22   42  Car  Car   HC    119.998
  23   22   42  Car  Car   HC    120.002
  21   23   22  Car  Car  Car    120.001
  21   23   43  Car  Car   HC    119.998
  22   23   43  Car  Car   HC    120.002


TORSION ANGLES
  34    1    5    3      0.026
  34    1    5    7    179.974
  34    1    5   29      0.026
   4    2    3    5      0.026
   4    2    3   25    179.974
   4    2    3   26    179.974
   8    2    3    5    179.974
   8    2    3   25      0.026
   8    2    3   26      0.026
  24    2    3    5    179.974
  24    2    3   25      0.026
  24    2    3   26      0.026
   3    2    4    6      0.026
   3    2    4   27    179.974
   3    2    4   28    179.974
   8    2    4    6    179.974
   8    2    4   27      0.026
   8    2    4   28      0.026
  24    2    4    6    179.974
  24    2    4   27      0.026
  24    2    4   28      0.026
   3    2    8   11    179.974
   3    2    8   12      0.026
   4    2    8   11      0.026
   4    2    8   12    179.974
  24    2    8   11    179.974
  24    2    8   12      0.026
   2    3    5    1    179.974
   2    3    5    7      0.026
   2    3    5   29    179.974
  25    3    5    1      0.026
  25    3    5    7    179.974
  25    3    5   29      0.026
  26    3    5    1      0.026
  26    3    5    7    179.974
  26    3    5   29      0.026
   2    4    6    7      0.026
   2    4    6    9    179.974
  27    4    6    7    179.974
  27    4    6    9      0.026
  28    4    6    7    179.974
  28    4    6    9      0.026
   1    5    7    6    179.974
   1    5    7   10      0.026
   3    5    7    6      0.026
   3    5    7   10    179.974
  29    5    7    6      0.026
  29    5    7   10    179.974
   4    6    7    5      0.026
   4    6    7   10    179.974
   9    6    7    5    179.974
   9    6    7   10      0.026
   4    6    9   13    179.974
   4    6    9   30      0.026
   7    6    9   13      0.026
   7    6    9   30    179.974
   5    7   10   14    179.974
   5    7   10   31      0.026
   6    7   10   14      0.026
   6    7   10   31    179.974
   2    8   11   15    179.974
   2    8   11   32      0.026
  12    8   11   15      0.026
  12    8   11   32    179.974
   2    8   12   16    179.974
   2    8   12   33      0.026
  11    8   12   16      0.026
  11    8   12   33    179.974
   6    9   13   14      0.026
   6    9   13   35    179.974
  30    9   13   14    179.974
  30    9   13   35      0.026
   7   10   14   13      0.026
   7   10   14   36    179.974
  31   10   14   13    179.974
  31   10   14   36      0.026
   8   11   15   17      0.026
   8   11   15   37    179.974
  32   11   15   17    179.974
  32   11   15   37      0.026
   8   12   16   17      0.026
   8   12   16   38    179.974
  33   12   16   17    179.974
  33   12   16   38      0.026
   9   13   14   10      0.026
   9   13   14   36    179.974
  35   13   14   10    179.974
  35   13   14   36      0.026
  11   15   17   16      0.026
  11   15   17   18    179.974
  37   15   17   16    179.974
  37   15   17   18      0.026
  12   16   17   15      0.026
  12   16   17   18    179.974
  38   16   17   15    179.974
  38   16   17   18      0.026
  15   17   18   19      0.026
  15   17   18   20    179.974
  16   17   18   19    179.974
  16   17   18   20      0.026
  17   18   19   21    179.974
  17   18   19   39      0.026
  20   18   19   21      0.026
  20   18   19   39    179.974
  17   18   20   22    179.974
  17   18   20   40      0.026
  19   18   20   22      0.026
  19   18   20   40    179.974
  18   19   21   23      0.026
  18   19   21   41    179.974
  39   19   21   23    179.974
  39   19   21   41      0.026
  18   20   22   23      0.026
  18   20   22   42    179.974
  40   20   22   23    179.974
  40   20   22   42      0.026
  19   21   23   22      0.026
  19   21   23   43    179.974
  41   21   23   22    179.974
  41   21   23   43      0.026
  20   22   23   21      0.026
  20   22   23   43    179.974
  42   22   23   21    179.974
  42   22   23   43      0.026


CHIRAL ATOMS
  42   22   23   43      0.026
  42   22   23   43      0.026