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Fenoterol |
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ID: B184391 CAS:13392-18-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cc(cc(c1)O)O)C(CNC(Cc1ccc(cc1)O)C)O FORMULA: C17H21NO4
MASS: 303.3529
EXACT MASS: 303.1470582
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7432 0.0000
C 3 0.7504 1.2917 0.0000
C 4 1.3035 1.5008 0.7500 0.0000
C 5 1.2988 0.7542 1.4958 1.3000 0.0000
C 6 1.5000 1.2993 1.2951 0.7504 0.7483 0.0000
N 7 1.9845 2.2500 2.5986 3.2729 3.0042 3.4386
C 8 0.7500 1.2951 1.2993 1.9872 1.9857 2.2500
C 9 1.2993 1.5000 1.9849 2.6027 2.2542 2.7063
C 10 3.8963 3.9691 4.5621 5.1997 4.6875 5.2513
C 11 5.2443 5.1926 5.9481 6.5375 5.8567 6.4918
C 12 3.2712 3.4394 3.8999 4.5680 4.1820 4.6875
O 13 1.9841 2.2471 1.2963 0.7463 1.9834 1.3000
O 14 1.9827 1.3029 2.2462 1.9865 0.7504 1.3000
C 15 3.9604 3.8912 4.6764 5.2468 4.5587 5.1905
C 16 4.5607 4.6835 5.1956 5.8603 5.4116 5.9536
C 17 5.1935 5.2497 5.8555 6.4969 5.9561 6.5386
C 18 4.6793 4.5601 5.4048 5.9536 5.1962 5.8556
O 19 1.2993 1.9795 1.5000 2.2500 2.5981 2.7023
O 20 5.9481 5.8556 6.6622 7.2330 6.4955 7.1525
C 21 2.6007 2.7073 3.2725 3.9041 3.4435 3.9731
C 22 2.7053 2.6012 3.4388 3.9749 3.2745 3.9005
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 1.2993 0.0000
C 9 0.7500 0.7504 0.0000
C 10 1.9845 3.2692 2.5970 0.0000
C 11 3.4334 4.6793 3.9632 1.4967 0.0000
C 12 1.3014 2.6007 1.9859 0.7483 2.2450 0.0000
O 13 3.8948 2.5955 3.2683 5.8556 7.2266 5.1962
O 14 3.4396 2.5981 2.7064 4.9198 5.9497 4.5042
C 15 2.2450 3.4302 2.6966 0.7510 1.3014 1.2959
C 16 2.5970 3.8963 3.2674 0.7500 1.3000 1.2956
C 17 3.2667 4.5597 3.8942 1.2972 0.7582 1.9790
C 18 2.9991 4.1731 3.4334 1.3000 0.7500 1.9834
O 19 1.5008 0.7504 1.3000 3.4388 4.9161 2.7082
O 20 4.1731 5.4048 4.6793 2.2471 0.7504 2.9954
C 21 0.7541 1.9877 1.3014 1.2956 2.6966 0.7500
C 22 1.3042 2.2528 1.5024 1.5000 2.5914 1.3029
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.6000 0.0000
C 15 5.9446 4.6784 0.0000
C 16 6.4918 5.6639 1.3044 0.0000
C 17 7.1502 6.1410 1.5083 0.7468 0.0000
C 18 6.6618 5.2475 0.7541 1.5050 1.3086 0.0000
O 19 2.6982 3.2685 3.7459 3.9695 4.6824 4.4999
O 20 7.9323 6.5365 1.9877 1.9842 1.3042 1.2993
C 21 4.5635 3.7542 1.4910 1.9805 2.5928 2.2450
C 22 4.6851 3.4394 1.2900 2.2500 2.7033 1.9787
O 19 O 20 C 21 C 22
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O 19 0.0000
O 20 5.6610 0.0000
C 21 2.2549 3.4302 0.0000
C 22 2.7089 3.2634 0.7525 0.0000
ATOMIC CHARGES
C 1 0.0154860538
C 2 0.0404499543
C 3 0.0404499543
C 4 0.1987034395
C 5 0.1987034395
C 6 0.0839802449
N 7 -0.2160778656
C 8 0.1917279586
C 9 0.1260054887
C 10 -0.0205850098
C 11 0.1957252680
C 12 0.0437097475
O 13 -0.2864702241
O 14 -0.2864702241
C 15 -0.0009397410
C 16 -0.0009397410
C 17 0.0417062022
C 18 0.0417062022
O 19 -0.2167355191
O 20 -0.2865704864
C 21 0.0772677011
C 22 0.0191671562
BOND ANGLES
5 6 4 Car Car Car 120.315
6 4 3 Car Car Car 119.348
11 18 15 Car Car Car 119.822
18 15 10 Car Car Car 119.488
4 6 5 Car Car Car 120.315
6 5 2 Car Car Car 119.703
15 18 11 Car Car Car 119.822
18 11 17 Car Car Car 120.366
TORSION ANGLES
5 2 1 3 0.026
5 2 1 8 179.974
4 3 1 2 0.026
4 3 1 8 179.974
6 4 3 1 0.026
13 4 3 1 179.974
14 5 2 1 179.974
6 5 2 1 0.026
5 6 4 3 0.026
5 6 4 13 179.974
21 7 9 8 179.974
9 8 1 2 0.026
9 8 1 3 179.974
19 8 1 2 179.974
19 8 1 3 0.026
7 9 8 1 179.974
7 9 8 19 0.026
15 10 12 21 0.026
16 10 12 21 179.974
20 11 17 16 179.974
18 11 17 16 0.026
10 12 21 7 179.974
10 12 21 22 0.026
18 15 10 12 179.974
18 15 10 16 0.026
17 16 10 12 179.974
17 16 10 15 0.026
11 17 16 10 0.026
11 18 15 10 0.026
12 21 7 9 179.974
22 21 7 9 0.026
4 6 5 2 0.026
4 6 5 14 179.974
15 18 11 17 0.026
15 18 11 20 179.974
CHIRAL ATOMS
C 8 is chiral: counterclockwise
C 21 is chiral: counterclockwise
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