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Bambuterol |
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ID: B184381 CAS:81732-65-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(=O)(Oc1cc(OC(=O)N(C)C)cc(c1)C(CNC(C)(C)C)O)N(C)C FORMULA: C18H29N3O5
MASS: 367.4400
EXACT MASS: 367.2107210
INTERATOMIC DISTANCES
C 1 C 2 O 3 O 4 C 5 C 6
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C 1 0.0000
C 2 2.8458 0.0000
O 3 0.8250 2.9595 0.0000
O 4 2.9585 0.8250 2.8375 0.0000
C 5 2.8497 2.8493 2.1720 2.1707 0.0000
C 6 1.4259 2.4636 0.8197 2.1664 1.4238 0.0000
C 7 2.4591 1.4213 2.1647 0.8171 1.4280 1.4167
N 8 0.8192 2.1736 1.4208 2.4612 2.9631 1.6417
N 9 3.5849 0.8269 3.7672 1.4342 3.5900 3.2906
C 10 1.6430 1.6404 1.4208 1.4168 1.6500 0.8233
C 11 2.1781 2.9677 1.4218 2.4636 0.8233 0.8250
C 12 2.9613 2.1730 2.4591 1.4171 0.8233 1.6394
O 13 2.1705 0.8233 2.4600 1.4238 2.9640 2.1707
O 14 0.8233 3.5836 1.4280 3.7636 3.5851 2.1774
N 15 4.5912 5.0080 3.7779 4.2730 2.1821 3.3000
C 16 3.5896 3.5864 2.8497 2.8451 0.8250 2.1794
C 17 5.2802 5.3407 4.4846 4.5551 2.6488 3.9263
C 18 3.7779 4.2772 2.9711 3.5825 1.4280 2.4750
O 19 4.2818 3.7680 3.5901 2.9600 1.4321 2.8559
C 20 3.7672 1.4301 4.1102 2.1862 4.2793 3.7697
C 21 4.2751 1.4292 4.3500 1.6533 3.7705 3.7685
C 22 1.4208 2.4684 2.1743 2.9643 3.7698 2.4667
C 23 1.4250 1.4208 1.6424 1.6379 2.4667 1.4229
C 24 5.3245 4.9466 4.5767 4.1319 2.5161 3.9121
C 25 6.0087 6.1612 5.1990 5.3737 3.4544 4.6890
C 26 5.8759 5.5770 5.1078 4.7617 3.1061 4.4779
C 7 N 8 N 9 C 10 C 11 C 12
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C 7 0.0000
N 8 2.1657 0.0000
N 9 2.1789 2.8500 0.0000
C 10 0.8161 1.4187 2.4673 0.0000
C 11 1.6466 2.4667 3.7760 1.4321 0.0000
C 12 0.8250 2.8425 2.8514 1.4238 1.4250 0.0000
O 13 1.6375 1.4208 1.4292 1.4171 2.8493 2.4625
O 14 3.2824 1.4250 4.2750 2.4662 2.8497 3.7652
N 15 3.5945 4.9417 5.7073 3.7818 2.4750 2.8559
C 16 2.1821 3.7698 4.2793 2.4750 1.4280 1.4280
C 17 3.9726 5.5548 5.9712 4.2979 3.1142 3.1709
C 18 2.8559 4.1167 5.0106 2.9761 1.6500 2.1802
O 19 2.4750 4.3550 4.3538 2.9741 2.1856 1.6500
C 20 2.8514 2.9658 0.8250 2.9647 4.3591 3.5880
C 21 2.4704 3.5878 0.8275 2.9653 4.1169 2.9650
C 22 2.8425 0.8250 2.9682 2.1729 3.2917 3.5820
C 23 1.4145 0.8233 2.1761 0.8167 2.1784 2.1702
C 24 3.6627 5.4785 5.5025 4.1285 3.1567 2.8378
C 25 4.7924 6.3269 6.7865 5.0995 3.8678 3.9917
C 26 4.2893 6.0674 6.1276 4.7356 3.6985 3.4648
O 13 O 14 N 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.8458 0.0000
N 15 5.1413 5.1476 0.0000
C 16 3.7696 4.2776 1.4280 0.0000
C 17 5.5852 5.8837 0.8279 1.8251 0.0000
C 18 4.3551 4.3601 0.8250 0.8233 1.5259 0.0000
O 19 4.1125 5.0114 1.6538 0.8305 1.6428 1.4333
C 20 1.6502 4.3515 6.4343 5.0098 6.7413 5.7073
C 21 2.1826 5.0063 5.7603 4.3528 5.9106 5.1390
C 22 1.6451 1.6424 5.7667 4.5830 6.3760 4.9417
C 23 0.8176 2.1785 4.5869 3.2917 5.1143 3.7745
C 24 5.3002 6.0033 1.4300 1.7349 0.8259 1.8231
C 25 6.4013 6.5716 1.4241 2.6348 0.8208 2.2310
C 26 5.9265 6.5278 1.6325 2.3013 0.8192 2.2305
O 19 C 20 C 21 C 22 C 23 C 24
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O 19 0.0000
C 20 5.1402 0.0000
C 21 4.2680 1.4352 0.0000
C 22 5.1419 2.8500 3.7754 0.0000
C 23 3.7713 2.4678 2.8500 1.4280 0.0000
C 24 1.1886 6.3011 5.3488 6.2806 4.9358 0.0000
C 25 2.4431 7.5599 6.7066 7.1507 5.9148 1.4319
C 26 1.8174 6.9285 5.9558 6.8758 5.5466 0.6305
C 25 C 26
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C 25 0.0000
C 26 1.0068 0.0000
ATOMIC CHARGES
C 1 0.4095228551
C 2 0.4095228551
O 3 -0.4100025343
O 4 -0.4100025343
C 5 0.0151945123
C 6 0.1528549637
C 7 0.1528549637
N 8 -0.2421890298
N 9 -0.2421890298
C 10 0.0752342898
C 11 0.0360695868
C 12 0.0360695868
O 13 -0.2257688504
O 14 -0.2257688504
N 15 -0.2177328362
C 16 0.1917233567
C 17 0.0596366303
C 18 0.1259426320
O 19 -0.2167355395
C 20 0.1183584076
C 21 0.1183584076
C 22 0.1183584076
C 23 0.1183584076
C 24 0.0174431140
C 25 0.0174431140
C 26 0.0174431140
BOND ANGLES
12 7 10 Car Car Car 120.361
7 10 6 Car Car Car 119.571
10 7 12 Car Car Car 120.361
7 12 5 Car Car Car 120.069
TORSION ANGLES
9 2 4 7 179.974
13 2 4 7 0.026
6 3 1 8 0.026
6 3 1 14 179.974
2 4 7 10 0.026
2 4 7 12 179.974
12 5 11 6 0.026
16 5 11 6 179.974
10 6 3 1 0.026
11 6 3 1 179.974
4 7 10 6 179.974
12 7 10 6 0.026
22 8 1 3 179.974
22 8 1 14 0.026
23 8 1 3 0.026
23 8 1 14 179.974
20 9 2 4 179.974
20 9 2 13 0.026
21 9 2 4 0.026
21 9 2 13 179.974
7 10 6 3 179.974
7 10 6 11 0.026
5 11 6 3 179.974
5 11 6 10 0.026
7 12 5 11 0.026
7 12 5 16 179.974
17 15 18 16 0.026
18 16 5 11 0.026
18 16 5 12 179.974
19 16 5 11 179.974
19 16 5 12 0.026
24 17 15 18 0.026
25 17 15 18 179.974
26 17 15 18 0.026
15 18 16 5 179.974
15 18 16 19 0.026
4 7 12 5 179.974
10 7 12 5 0.026
CHIRAL ATOMS
N 8 is chiral: counterclockwise
N 9 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 17 is chiral: counterclockwise
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