|
9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one |
|
|
|
ID: BBC/483 Supplier:Aronis SMILES:O=C1c2n(c3c(c2CCC1)cc(cc3)C)CCN(Cc1ccccc1)Cc1ccccc1 1546832 FORMULA: C29H30N2O
MASS: 422.5613
EXACT MASS: 422.2358136
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
N 2 2.2054 0.0000
N 3 3.5419 2.6457 0.0000
C 4 2.6838 1.6180 4.2636 0.0000
C 5 1.7702 1.0000 3.5129 0.9999 0.0000
C 6 3.0693 2.6083 5.2415 1.0417 1.7761 0.0000
C 7 3.3834 1.6180 4.0553 1.0000 1.6180 1.8588
C 8 3.1626 1.0000 3.0883 1.6180 1.6180 2.6437
C 9 2.7152 3.0557 5.5436 1.8002 2.0694 1.0416
C 10 2.1600 1.0000 1.7320 2.5876 1.7820 3.5285
C 11 1.7701 2.7661 4.9649 2.0694 1.8002 1.8002
C 12 0.9999 1.8588 3.9233 1.7761 1.0417 2.0694
C 13 3.1214 1.7320 1.0000 3.3317 2.6767 4.3390
C 14 4.4137 2.6083 4.8341 1.8587 2.6436 2.3699
C 15 4.0607 1.8587 3.0120 2.6083 2.6436 3.5958
C 16 5.1085 3.0557 4.8054 2.7662 3.3792 3.3969
C 17 4.9588 2.7661 3.9868 3.0556 3.3791 3.9012
C 18 4.5411 3.4641 1.0000 5.0579 4.3965 6.0704
C 19 3.2047 3.0000 1.0000 4.5663 3.6779 5.4539
C 20 6.0754 4.0534 5.7235 3.6215 4.3259 4.0921
C 21 5.0889 3.6055 1.7320 5.0901 4.5981 6.1301
C 22 4.0090 4.0000 1.7320 5.5613 4.6586 6.4337
C 23 6.0807 4.5826 2.6458 6.0262 5.5796 7.0679
C 24 4.0983 4.5826 2.6458 6.0499 5.0881 6.8310
C 25 4.8057 2.9999 2.0000 4.3396 3.9958 5.3788
C 26 4.9142 4.5826 2.0000 6.1914 5.3564 7.1252
C 27 6.7268 5.0000 3.4641 6.2962 5.9954 7.3269
C 28 5.0595 5.5678 3.4641 7.0483 6.0881 7.8301
C 29 5.6010 3.6055 3.0000 4.7074 4.5586 5.7149
C 30 5.7403 5.5678 3.0000 7.1701 6.3140 8.0880
C 31 6.5152 4.5826 3.6055 5.7065 5.5470 6.7109
C 32 5.8010 5.9978 3.6034 7.5532 6.6351 8.4054
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.9999 0.0000
C 9 2.7662 3.3792 0.0000
C 10 2.5876 1.7820 3.8167 0.0000
C 11 3.0557 3.3792 1.0417 3.3015 0.0000
C 12 2.6084 2.6437 1.8002 2.2729 1.0416 0.0000
C 13 3.0608 2.0886 4.7436 1.0000 4.2897 3.2683
C 14 1.0416 1.7760 3.3968 3.5285 3.9012 3.5958
C 15 1.7760 1.0416 4.3972 2.2728 4.4192 3.6489
C 16 1.8002 2.0694 4.4110 3.8167 4.8355 4.3973
C 17 2.0693 1.8001 4.8354 3.3014 5.0547 4.4192
C 18 4.7030 3.7046 6.4549 2.6457 5.9289 4.8896
C 19 4.5663 3.6779 5.5701 2.0000 4.8370 3.8194
C 20 2.7152 3.0693 5.1317 4.8115 5.6715 5.3226
C 21 4.5512 3.5686 6.6611 2.9999 6.2773 5.2643
C 22 5.5613 4.6586 6.5005 3.0000 5.7136 4.7222
C 23 5.4209 4.4634 7.6359 4.0000 7.2737 6.2633
C 24 6.1914 5.3565 6.7491 3.6056 5.8644 4.9492
C 25 3.6927 2.7494 6.0117 2.6457 5.7581 4.7960
C 26 6.0499 5.0881 7.2932 3.6055 6.5686 5.5511
C 27 5.5661 4.6832 8.0007 4.5826 7.7563 6.7848
C 28 7.1701 6.3141 7.7318 4.5826 6.8293 5.9334
C 29 3.9027 3.0936 6.4689 3.4641 6.3569 5.4595
C 30 7.0483 6.0881 8.2110 4.5826 7.4428 6.4440
C 31 4.8892 4.0935 7.4687 4.3589 7.3425 6.4282
C 32 7.5532 6.6351 8.4071 4.9978 7.5572 6.6101
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.8369 0.0000
C 15 2.0884 2.0694 0.0000
C 16 3.8551 1.0417 1.8002 0.0000
C 17 3.1059 1.8002 1.0416 1.0417 0.0000
C 18 1.7320 5.3516 3.3568 5.1368 4.2002 0.0000
C 19 1.7320 5.4539 3.8194 5.5701 4.8370 1.7320
C 20 4.7998 1.7702 2.7152 0.9999 1.7702 5.9704
C 21 2.0000 5.0263 2.9584 4.6316 3.6249 1.0000
C 22 2.6457 6.4337 4.7222 6.5005 5.7136 2.0000
C 23 3.0000 5.7910 3.7347 5.2675 4.2293 1.7321
C 24 3.4641 7.1252 5.5511 7.2933 6.5686 3.0000
C 25 1.7320 4.0764 2.0103 3.6361 2.6252 1.7320
C 26 3.0000 6.8310 4.9492 6.7492 5.8644 1.7320
C 27 3.6055 5.7584 3.7990 5.0805 4.0478 2.6458
C 28 4.3589 8.0880 6.4440 8.2111 7.4428 3.6056
C 29 2.6458 4.0300 2.1274 3.3596 2.3216 2.6458
C 30 4.0000 7.8301 5.9334 7.7318 6.8293 2.6457
C 31 3.4641 4.9510 3.1179 4.1930 3.1838 3.0000
C 32 4.5804 8.4053 6.6101 8.4071 7.5571 3.4622
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.5264 0.0000
C 21 2.6457 5.3676 0.0000
C 22 1.0000 7.4374 2.9999 0.0000
C 23 3.4641 5.8905 1.0001 3.6055 0.0000
C 24 1.7321 8.2553 4.0000 1.0001 4.5826 0.0000
C 25 2.9999 4.3692 1.0000 3.6055 1.7321 4.5826
C 26 1.7320 7.6290 2.6457 1.0000 3.0000 1.7321
C 27 4.3589 5.5554 1.7321 4.5826 1.0000 5.5678
C 28 2.6458 9.1581 4.5826 1.7321 5.0001 1.0000
C 29 4.0000 3.9058 1.7321 4.5826 2.0000 5.5678
C 30 2.6457 8.5978 3.4641 1.7320 3.6056 2.0000
C 31 4.5826 4.5980 2.0000 5.0000 1.7320 6.0000
C 32 2.9978 9.3122 4.3571 1.9978 4.5811 1.7302
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 3.4641 0.0000
C 27 2.0000 4.0000 0.0000
C 28 5.2915 2.0000 6.0000 0.0000
C 29 1.0001 4.3589 1.7320 6.2450 0.0000
C 30 4.3589 1.0000 4.5826 1.7321 5.1962 0.0000
C 31 1.7321 4.5826 1.0000 6.5575 1.0000 5.2915
C 32 5.1942 1.7301 5.5664 0.9990 6.0810 0.9989
C 31 C 32
----------------------
C 31 0.0000
C 32 6.2434 0.0000
ATOMIC CHARGES
O 1 -0.2898140762
N 2 -0.3237559222
N 3 -0.2634677076
C 4 -0.0021776752
C 5 0.0910248101
C 6 0.0284152494
C 7 0.0129950937
C 8 0.0596522089
C 9 0.0128965288
C 10 0.1233935959
C 11 0.0710397916
C 12 0.1883624581
C 13 0.0973784544
C 14 -0.0030877621
C 15 0.0168547566
C 16 -0.0217638405
C 17 -0.0027749426
C 18 0.0994450913
C 19 0.0994450913
C 20 0.0310277875
C 21 -0.0061331935
C 22 -0.0061331935
C 23 -0.0029174380
C 24 -0.0029174380
C 25 -0.0029174380
C 26 -0.0029174380
C 27 -0.0002787533
C 28 -0.0002787533
C 29 -0.0002787533
C 30 -0.0002787533
C 31 -0.0000189196
C 32 -0.0000189196
BOND ANGLES
8 2 5 Car Nar Car 107.997
2 5 12 Nar Car C2 131.114
10 2 5 C3 Nar Car 126.001
2 5 12 Nar Car C2 131.114
5 2 8 Car Nar Car 107.997
2 8 15 Nar Car Car 131.113
10 2 8 C3 Nar Car 126.001
2 8 15 Nar Car Car 131.113
5 2 10 Car Nar C3 126.001
2 10 13 Nar C3 C3 120.001
8 2 10 Car Nar C3 126.001
2 10 13 Nar C3 C3 120.001
18 3 13 C3 N3 C3 120.001
19 3 13 C3 N3 C3 120.001
13 3 18 C3 N3 C3 120.001
3 18 21 N3 C3 Car 119.999
19 3 18 C3 N3 C3 119.999
3 18 21 N3 C3 Car 119.999
13 3 19 C3 N3 C3 120.001
3 19 22 N3 C3 Car 120.001
18 3 19 C3 N3 C3 119.999
3 19 22 N3 C3 Car 120.001
6 4 5 C3 Car Car 120.884
4 5 12 Car Car C2 120.885
7 4 5 Car Car Car 108.000
4 5 12 Car Car C2 120.885
5 4 6 Car Car C3 120.884
4 6 9 Car C3 C3 119.558
7 4 6 Car Car C3 131.116
4 6 9 Car C3 C3 119.558
5 4 7 Car Car Car 108.000
4 7 8 Car Car Car 108.000
4 7 14 Car Car Car 131.111
6 4 7 C3 Car Car 131.116
4 7 8 Car Car Car 108.000
4 7 14 Car Car Car 131.111
14 7 8 Car Car Car 120.889
7 8 15 Car Car Car 120.886
8 7 14 Car Car Car 120.889
7 14 16 Car Car Car 119.554
20 16 17 C3 Car Car 120.228
17 16 20 Car Car C3 120.228
25 21 23 Car Car Car 119.998
21 23 27 Car Car Car 120.001
23 21 25 Car Car Car 119.998
21 25 29 Car Car Car 119.998
26 22 24 Car Car Car 120.001
22 24 28 Car Car Car 119.998
24 22 26 Car Car Car 120.001
22 26 30 Car Car Car 120.001
TORSION ANGLES
8 2 5 4 0.026
8 2 5 12 179.974
10 2 5 4 179.974
10 2 5 12 0.026
5 2 8 7 0.026
5 2 8 15 179.974
10 2 8 7 179.974
10 2 8 15 0.026
5 2 10 13 179.974
8 2 10 13 0.026
18 3 13 10 179.974
19 3 13 10 0.026
13 3 18 21 0.026
19 3 18 21 179.974
13 3 19 22 179.974
18 3 19 22 0.026
6 4 5 2 179.974
6 4 5 12 0.026
7 4 5 2 0.026
7 4 5 12 179.974
5 4 6 9 0.026
7 4 6 9 179.974
5 4 7 8 0.026
5 4 7 14 179.974
6 4 7 8 179.974
6 4 7 14 0.026
2 5 12 1 0.026
2 5 12 11 179.974
4 5 12 1 179.974
4 5 12 11 0.026
4 6 9 11 0.026
4 7 8 2 0.026
4 7 8 15 179.974
14 7 8 2 179.974
14 7 8 15 0.026
4 7 14 16 179.974
8 7 14 16 0.026
2 8 15 17 179.974
7 8 15 17 0.026
6 9 11 12 0.026
2 10 13 3 179.974
9 11 12 1 179.974
9 11 12 5 0.026
7 14 16 17 0.026
7 14 16 20 179.974
8 15 17 16 0.026
14 16 17 15 0.026
20 16 17 15 179.974
3 18 21 23 179.974
3 18 21 25 0.026
3 19 22 24 179.974
3 19 22 26 0.026
18 21 23 27 179.974
25 21 23 27 0.026
18 21 25 29 179.974
23 21 25 29 0.026
19 22 24 28 179.974
26 22 24 28 0.026
19 22 26 30 179.974
24 22 26 30 0.026
21 23 27 31 0.026
22 24 28 32 0.026
21 25 29 31 0.026
22 26 30 32 0.026
23 27 31 29 0.026
24 28 32 30 0.026
25 29 31 27 0.026
26 30 32 28 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
N 3 is chiral: counterclockwise
|