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(S)-(+)-(3,5-Dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl)[(1R)-1-phenylethyl]amine
(S)-(+)-(3,5-Dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl)[(1R)-1-phenylethyl]amine
ID: BP-12206
CAS:422509-53-3
Supplier:BroadPharm

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SMILES:p1(oc2c(c3c(o1)ccc1c3cccc1)c1c(cc2)cccc1)NC(c1ccccc1)C	
FORMULA: C28H22NO2P
MASS: 435.4535
EXACT MASS: 435.1388156
INTERATOMIC DISTANCES

              P   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
   C   2    2.4855     0.0000 
   C   3    2.5256     0.9458     0.0000 
   C   4    1.8432     0.9583     1.6538     0.0000 
   C   5    1.9322     1.6700     0.9820     1.9252     0.0000 
   O   6    1.0149     2.2747     1.9369     2.0309     1.0877     0.0000 
   O   7    1.0264     1.8096     2.2159     0.9466     2.0460     1.6236 
   N   8    1.0959     3.5731     3.6011     2.8598     2.9085     1.8488 
   C   9    3.4813     1.6721     0.9856     2.5545     1.7042     2.7790 
   C  10    3.4451     1.0053     1.6815     1.7042     2.5876     3.2787 
   C  11    1.8170     4.2452     4.0790     3.6602     3.2292     2.1542 
   C  12    2.6088     2.5657     1.7024     2.9084     0.9833     1.6024 
   C  13    2.4554     1.6828     2.5497     0.9792     2.9043     2.9047 
   C  14    3.8977     2.5671     1.7045     3.3583     1.9675     3.0179 
   C  15    3.8099     1.7135     2.5716     1.9675     3.3835     3.8839 
   C  16    3.4018     1.9585     2.9042     1.6988     3.5067     3.7288 
   C  17    3.5419     2.9125     1.9667     3.4997     1.7045     2.5569 
   C  18    2.5334     5.0187     4.9773     4.3102     4.1877     3.1003 
   C  19    4.2026     1.9491     1.7042     2.9071     2.6011     3.6316 
   C  20    4.2032     1.7292     1.9689     2.6011     2.9507     3.8449 
   C  21    1.8794     3.8489     3.4327     3.5223     2.4752     1.5742 
   C  22    3.4908     5.9710     5.8587     5.2969     5.0111     3.9378 
   C  23    2.6038     4.9809     5.1286     4.1493     4.4786     3.4212 
   C  24    4.7897     2.6125     3.3799     2.9474     4.2642     4.8400 
   C  25    4.8793     3.3745     2.6023     4.2376     2.9495     3.9948 
   C  26    5.1053     2.6207     2.9470     3.4000     3.9289     4.8071 
   C  27    5.1256     2.9309     2.6011     3.8890     3.4042     4.4759 
   C  28    3.5638     5.8725     6.0799     4.9998     5.4591     4.4081 
   C  29    4.2684     6.7489     6.7229     6.0021     5.9182     4.8333 
   C  30    5.4171     3.5191     2.9495     4.4584     3.5434     4.6281 
   C  31    5.3582     2.9654     3.5314     3.5393     4.4932     5.2386 
   C  32    4.3176     6.7256     6.8398     5.8934     6.1317     5.0505 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.9417     0.0000 
   C   9    3.1961     4.5366     0.0000 
   C  10    2.6476     4.5149     1.9252     0.0000 
   C  11    2.8028     0.9840     4.9305     5.2311     0.0000 
   C  12    2.9581     3.3959     1.9675     3.3835     3.4429     0.0000 
   C  13    1.4291     3.2878     3.3547     1.9655     4.2034     3.8876 
   C  14    3.8444     4.8635     0.9833     2.9084     5.0730     1.7042 
   C  15    2.8575     4.7991     2.9084     0.9833     5.6266     4.2585 
   C  16    2.3800     4.2681     3.4956     1.7009     5.1746     4.4657 
   C  17    3.7488     4.3753     1.7024     3.5108     4.4186     0.9856 
   C  18    3.3823     1.4534     5.8725     5.9677     1.0357     4.4689 
   C  19    3.7197     5.2902     0.9820     1.6538     5.7808     2.9495 
   C  20    3.5182     5.2958     1.6793     0.9820     5.9228     3.5344 
   C  21    2.8741     1.7366     4.1452     4.8527     1.2024     2.4166 
   C  22    4.3775     2.4379     6.7135     6.9356     1.7836     5.1569 
   C  23    3.2050     1.5728     6.0834     5.8525     1.7672     4.9472 
   C  24    3.8309     5.7723     3.5067     1.6988     6.6062     5.0822 
   C  25    4.7922     5.8422     1.7024     3.4987     6.0224     2.6011 
   C  26    4.3428     6.1884     2.5820     1.6958     6.8577     4.4932 
   C  27    4.6921     6.2015     1.7000     2.5517     6.6291     3.5434 
   C  28    4.0703     2.5593     7.0442     6.7008     2.6837     5.9366 
   C  29    5.0601     3.1759     7.6109     7.6818     2.7016     6.1257 
   C  30    5.1556     6.4445     1.9639     3.3562     6.7358     3.4042 
   C  31    4.4738     6.3987     3.3793     1.9603     7.1640     5.1841 
   C  32    4.9502     3.2418     7.7781     7.5972     3.0665     6.4863 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.2347     0.0000 
   C  15    1.7042     3.8917     0.0000 
   C  16    0.9819     4.4569     0.9835     0.0000 
   C  17    4.4570     0.9820     4.4698     4.8708     0.0000 
   C  18    4.6740     6.0762     6.2369     5.6551     5.4482     0.0000 
   C  19    3.4953     1.7024     2.5535     3.3546     2.5996     6.6798 
   C  20    2.9475     2.5701     1.7024     2.5992     3.3814     6.7352 
   C  21    4.2877     4.1105     5.4364     5.1903     3.3522     2.2143 
   C  22    5.6808     6.8231     7.2346     6.6620     6.1106     1.0070 
   C  23    4.3023     6.4362     5.9628     5.2586     5.9311     1.0084 
   C  24    2.6011     4.4657     0.9799     1.7042     5.1672     7.2050 
   C  25    5.0571     0.9820     4.4603     5.1521     1.7000     7.0347 
   C  26    3.5382     3.3793     1.9603     2.9438     4.2625     7.6374 
   C  27    4.4557     1.9639     3.3562     4.2342     2.9459     7.5619 
   C  28    5.0270     7.4203     6.7216     5.9441     6.9207     1.7455 
   C  29    6.2632     7.7733     7.8886     7.2317     7.0889     1.7462 
   C  30    5.1509     1.7000     4.2368     5.0570     2.5970     7.7211 
   C  31    3.4000     4.2551     1.6958     2.5962     5.0816     7.8496 
   C  32    5.9974     8.0606     7.6788     6.9319     7.4691     2.0309 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.9419     0.0000 
   C  21    5.0732     5.3850     0.0000 
   C  22    7.5619     7.6732     2.7632     0.0000 
   C  23    6.7933     6.7077     2.9513     1.7337     0.0000 
   C  24    2.9042     1.9625     6.4014     8.2052     6.8982     0.0000 
   C  25    1.9667     2.9084     5.0163     7.7555     7.4151     4.8709 
   C  26    1.6771     0.9783     6.3561     8.5916     7.5477     1.6967 
   C  27    0.9820     1.6538     5.8309     8.4125     7.7268     3.4946 
   C  28    7.7253     7.5885     3.8848     2.0129     0.9898     7.6245 
   C  29    8.4258     8.4712     3.7527     1.0054     1.9997     8.8419 
   C  30    1.7024     2.5535     5.8062     8.5002     8.0075     4.4561 
   C  31    2.5687     1.7003     6.8122     8.8347     7.6335     0.9762 
   C  32    8.5194     8.4531     4.2351     1.7484     1.7461     8.5985 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.5097     0.0000 
   C  27    1.7024     1.9251     0.0000 
   C  28    8.4002     8.3948     8.6705     0.0000 
   C  29    8.7174     9.3621     9.3036     1.7479     0.0000 
   C  30    0.9820     2.9084     0.9833     8.9788     9.4369     0.0000 
   C  31    4.4690     0.9833     2.9084     8.4114     9.5325     3.8917 
   C  32    9.0293     9.2928     9.4409     1.0292     1.0041     9.6749 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32    9.3596     0.0000 



ATOMIC CHARGES
   P   1    0.4030612211
   C   2    0.0373300555
   C   3    0.0373300555
   C   4    0.1462498909
   C   5    0.1462498909
   O   6   -0.4244408472
   O   7   -0.4244408472
   N   8   -0.1261811922
   C   9    0.0030249713
   C  10    0.0030249713
   C  11    0.1053918784
   C  12    0.0373313159
   C  13    0.0373313159
   C  14    0.0001980367
   C  15    0.0001980367
   C  16    0.0031233549
   C  17    0.0031233549
   C  18   -0.0059363118
   C  19    0.0000996502
   C  20    0.0000996502
   C  21    0.0242302947
   C  22   -0.0029149732
   C  23   -0.0029149732
   C  24    0.0000025241
   C  25    0.0000025241
   C  26    0.0000012645
   C  27    0.0000012645
   C  28   -0.0002787441
   C  29   -0.0002787441
   C  30    0.0000000152
   C  31    0.0000000152
   C  32   -0.0000189196


BOND ANGLES
   6    1    7   O2    P   O2    105.385
   6    1    8   O2    P   N3    122.253
   7    1    8   O2    P   N3    132.362
   4    2   10  Car  Car  Car    120.413
   3    2    4  Car  Car  Car    120.579
   3    2   10  Car  Car  Car    119.008
   5    3    9  Car  Car  Car    120.026
   2    3    5  Car  Car  Car    120.048
   2    3    9  Car  Car  Car    119.926
   2    4    7  Car  Car   O2    143.612
   2    4   13  Car  Car  Car    120.579
   7    4   13   O2  Car  Car     95.809
   3    5    6  Car  Car   O2    138.685
   3    5   12  Car  Car  Car    120.048
   6    5   12   O2  Car  Car    101.267
   1    6    5    P   O2  Car    133.519
   1    7    4    P   O2  Car    138.171
   1    8   11    P   N3   C3    121.668
   3    9   19  Car  Car  Car    120.026
   3    9   14  Car  Car  Car    119.926
  14    9   19  Car  Car  Car    120.048
   2   10   15  Car  Car  Car    119.008
   2   10   20  Car  Car  Car    120.944
  15   10   20  Car  Car  Car    120.048
   8   11   18   N3   C3  Car     92.009
   8   11   21   N3   C3   C3    104.737
  18   11   21  Car   C3   C3    163.254
   5   12   17  Car  Car  Car    119.926
   4   13   16  Car  Car  Car    120.043
  17   14   25  Car  Car  Car    119.904
   9   14   17  Car  Car  Car    120.048
   9   14   25  Car  Car  Car    120.048
  10   15   24  Car  Car  Car    119.836
  10   15   16  Car  Car  Car    119.714
  16   15   24  Car  Car  Car    120.451
  13   16   15  Car  Car  Car    120.243
  12   17   14  Car  Car  Car    120.026
  11   18   22   C3  Car  Car    121.658
  11   18   23   C3  Car  Car    119.659
  22   18   23  Car  Car  Car    118.683
   9   19   27  Car  Car  Car    119.904
  10   20   26  Car  Car  Car    119.781
  18   22   29  Car  Car  Car    120.393
  18   23   28  Car  Car  Car    121.747
  15   24   31  Car  Car  Car    120.206
  14   25   30  Car  Car  Car    119.904
  20   26   31  Car  Car  Car    120.171
  19   27   30  Car  Car  Car    120.048
  23   28   32  Car  Car  Car    119.716
  22   29   32  Car  Car  Car    120.925
  25   30   27  Car  Car  Car    120.048
  24   31   26  Car  Car  Car    119.958
  28   32   29  Car  Car  Car    118.537


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


CHIRAL ATOMS
  26   31   24   15      0.026