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N-Desmethyl zolmitriptan |
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ID: B187333 CAS:139264-35-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(=O)N[C@@H](CO1)Cc1cc2c(c[nH]c2cc1)CCNC FORMULA: C15H19N3O2
MASS: 273.3303
EXACT MASS: 273.1477269
INTERATOMIC DISTANCES
C 1 N 2 C 3 N 4 C 5 C 6
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C 1 0.0000
N 2 4.9746 0.0000
C 3 4.1572 1.3351 0.0000
N 4 0.8284 4.6347 3.6552 0.0000
C 5 5.4125 0.8268 1.3375 4.9658 0.0000
C 6 4.9617 1.3376 0.8222 4.4250 0.8308 0.0000
C 7 4.1506 0.8382 0.8250 3.7966 1.3505 1.3427
O 8 0.8244 4.4500 3.8130 1.3376 4.9787 4.6347
C 9 3.5230 2.1213 0.8275 2.9376 2.1519 1.5001
O 10 0.8250 5.7932 4.9789 1.4759 6.2375 5.7803
C 11 1.3375 3.8090 2.8625 0.8261 4.1572 3.6511
C 12 2.7355 2.4747 1.4333 2.2271 2.7395 2.2271
C 13 3.5149 1.5203 1.4250 3.2834 2.1596 2.1155
C 14 1.3348 3.6710 2.9870 1.3354 4.1671 3.8086
C 15 2.1526 3.2927 2.1851 1.5075 3.5169 2.9288
C 16 2.7355 2.2399 1.6497 2.4617 2.7395 2.4617
N 17 6.8878 3.2092 2.9544 6.2358 2.3870 2.1770
C 18 5.5048 2.0887 1.5397 4.8897 1.3817 0.8233
C 19 6.3069 2.3881 2.2400 5.7072 1.5660 1.4280
C 20 7.6779 3.6979 3.6620 7.0415 2.8768 2.8523
C 7 O 8 C 9 O 10 C 11 C 12
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C 7 0.0000
O 8 3.6586 0.0000
C 9 1.4311 3.3038 0.0000
O 10 4.9720 1.4666 4.3293 0.0000
C 11 2.9710 1.3375 2.1908 2.1385 0.0000
C 12 1.6508 2.4747 0.8305 3.5532 1.4292 0.0000
C 13 0.8192 2.9415 1.6500 4.3212 2.4694 1.4280
C 14 2.8625 0.8262 2.4920 2.1336 0.8250 1.6616
C 15 2.4699 2.1214 1.4333 2.9327 0.8269 0.8192
C 16 1.4250 2.2399 1.4321 3.5532 1.6461 0.8250
N 17 3.4977 6.6812 3.3836 7.6779 5.5503 4.2079
C 18 2.1633 5.2655 1.9832 6.3069 4.1698 2.7973
C 19 2.7094 6.0339 2.7849 7.1142 4.9757 3.5829
C 20 4.1145 7.4402 4.1600 8.4747 6.3412 4.9752
C 13 C 14 C 15 C 16 N 17 C 18
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C 13 0.0000
C 14 2.1877 0.0000
C 15 2.1739 1.4342 0.0000
C 16 0.8233 1.4375 1.4208 0.0000
N 17 4.2899 5.8616 4.7453 4.5997 0.0000
C 18 2.9182 4.4434 3.3846 3.1782 1.4243 0.0000
C 19 3.5146 5.2084 4.2003 3.8875 0.8212 0.8250
C 20 4.9269 6.6164 5.5444 5.3108 0.8250 2.1781
C 19 C 20
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C 19 0.0000
C 20 1.4243 0.0000
ATOMIC CHARGES
C 1 0.4212451369
N 2 -0.2441764436
C 3 0.0149090252
N 4 -0.1663040185
C 5 0.0946116592
C 6 -0.0001827174
C 7 0.0810187401
O 8 -0.4316425211
C 9 -0.0029778995
O 10 -0.2245621208
C 11 0.1466929409
C 12 -0.0202470233
C 13 0.0187657784
C 14 0.2320386905
C 15 0.0519499325
C 16 -0.0026650468
N 17 -0.2161768267
C 18 0.0467680148
C 19 0.0934703017
C 20 0.1074643977
BOND ANGLES
5 2 7 Car Nar Car 108.418
2 7 13 Nar Car Car 133.080
2 7 3 Nar Car Car 106.778
3 7 13 Car Car Car 120.143
7 13 16 Car Car Car 120.365
11 14 8 C3 C3 O3 108.189
14 8 1 C3 O3 C2 107.928
8 14 11 O3 C3 C3 108.189
14 11 4 C3 C3 Nam 107.951
13 7 3 Car Car Car 120.143
7 3 9 Car Car Car 119.990
7 2 5 Car Nar Car 108.418
2 5 6 Nar Car Car 107.591
TORSION ANGLES
5 2 7 13 179.974
5 2 7 3 0.026
6 3 9 12 179.974
7 3 9 12 0.026
11 4 1 8 0.026
11 4 1 10 179.974
2 5 6 3 0.026
2 5 6 18 179.974
5 6 3 9 179.974
5 6 3 7 0.026
18 6 3 9 0.026
18 6 3 7 179.974
2 7 13 16 179.974
3 7 13 16 0.026
14 8 1 4 0.026
14 8 1 10 179.974
3 9 12 15 179.974
3 9 12 16 0.026
15 11 4 1 179.974
14 11 4 1 0.026
9 12 15 11 179.974
16 12 15 11 0.026
7 13 16 12 0.026
11 14 8 1 0.026
12 15 11 4 179.974
12 15 11 14 0.026
13 16 12 9 0.026
13 16 12 15 179.974
20 17 19 18 179.974
19 18 6 5 0.026
19 18 6 3 179.974
17 19 18 6 179.974
8 14 11 4 0.026
8 14 11 15 179.974
2 7 3 9 179.974
2 7 3 6 0.026
13 7 3 9 0.026
13 7 3 6 179.974
7 2 5 6 0.026
CHIRAL ATOMS
C 11 is chiral: counterclockwise
C 15 is chiral: counterclockwise
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