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Galanthaminone |
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ID: B187322 CAS:510-77-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@]123[C@H]4=C(CN(CC3)C)C=CC(=C4O[C@H]1CC(=O)C=C2)OC FORMULA: C17H19NO3
MASS: 285.3377
EXACT MASS: 285.1364935
INTERATOMIC DISTANCES
C 1 C 2 O 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.2127 0.0000
O 3 1.5484 0.8288 0.0000
C 4 0.7634 0.8233 1.5276 0.0000
C 5 0.8250 0.9716 0.8305 1.1710 0.0000
C 6 1.4943 1.4280 2.2394 0.8250 1.9942 0.0000
C 7 0.8288 2.0380 2.2540 1.5180 1.4341 2.0765
C 8 1.4293 1.7596 1.2861 1.9699 0.8277 2.7940
N 9 1.8619 2.6116 3.2690 1.7890 2.6734 1.5075
C 10 0.8379 2.0352 2.3601 1.4123 1.5694 1.8709
C 11 1.4289 2.5073 2.4558 2.1903 1.6536 2.8492
C 12 1.8636 2.1991 2.9700 1.4497 2.5615 0.8361
C 13 2.0032 0.8275 1.3176 1.4250 1.7709 1.6424
C 14 1.6555 2.4065 2.0839 2.3702 1.4378 3.1477
C 15 2.1796 1.6500 2.4603 1.4238 2.4790 0.8161
C 16 2.3758 1.4311 2.1031 1.6436 2.3945 1.4167
C 17 1.5035 2.5567 3.0452 1.7816 2.3144 1.8793
O 18 2.4832 3.1634 2.7148 3.1923 2.1945 3.9750
O 19 2.6356 1.4292 1.4572 2.1795 2.1794 2.4694
C 20 2.6775 3.4230 4.0958 2.6041 3.4950 2.2100
C 21 3.4011 2.1892 2.2821 2.8625 2.9988 2.9790
C 7 C 8 N 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6529 0.0000
N 9 1.7918 3.2525 0.0000
C 10 0.3060 1.9003 1.4858 0.0000
C 11 0.8226 1.4311 2.5750 1.1138 0.0000
C 12 2.1452 3.2845 0.8383 1.8645 2.9677 0.0000
C 13 2.8316 2.5029 3.0806 2.7925 3.3343 2.4783
C 14 1.4332 0.8299 3.2166 1.7362 0.8279 3.4558
C 15 2.8523 3.3066 2.2198 2.6682 3.5905 1.4169
C 16 3.1613 3.1904 2.9201 3.0449 3.7952 2.1720
C 17 1.1107 2.7251 0.8249 0.8286 1.8167 1.5026
O 18 2.1893 1.4378 3.9802 2.4952 1.4362 4.2700
O 19 3.4525 2.7428 3.8941 3.4638 3.8290 3.3052
C 20 2.4969 4.0422 0.8279 2.1989 3.2166 1.4032
C 21 4.2272 3.5663 4.4701 4.2131 4.6427 3.7914
C 13 C 14 C 15 C 16 C 17 O 18
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C 13 0.0000
C 14 3.2071 0.0000
C 15 1.4250 3.7874 0.0000
C 16 0.8250 3.8145 0.8192 0.0000
C 17 3.2013 2.5331 2.6853 3.2506 0.0000
O 18 3.9341 0.8277 4.6040 4.5890 3.2481 0.0000
O 19 0.8269 3.5367 2.1821 1.4342 3.9582 4.1647
C 20 3.8371 3.9285 2.8064 3.5752 1.4020 4.6498
C 21 1.4375 4.3630 2.4879 1.6687 4.6374 4.9825
O 19 C 20 C 21
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O 19 0.0000
C 20 4.6603 0.0000
C 21 0.8264 5.1867 0.0000
ATOMIC CHARGES
C 1 0.0786712870
C 2 0.1681719292
O 3 -0.4753206696
C 4 0.0187673369
C 5 0.1810332847
C 6 -0.0066030694
C 7 -0.0161159832
C 8 0.1131961646
N 9 -0.2677354777
C 10 0.0290488434
C 11 0.0334225203
C 12 0.0989790020
C 13 0.1720534132
C 14 0.1764802081
C 15 0.0000968909
C 16 0.0397483675
C 17 0.0731931946
O 18 -0.2912199145
O 19 -0.4683823168
C 20 0.0898945786
C 21 0.2526204103
BOND ANGLES
1 5 3 C3 C3 O3 138.569
5 3 2 C3 O3 Car 71.682
3 5 1 O3 C3 C3 138.569
5 1 10 C3 C3 C3 141.402
12 9 17 C3 N3 C3 129.220
9 17 10 N3 C3 C3 127.944
8 14 11 C3 C2 C2 119.365
14 11 7 C2 C2 C2 120.537
13 16 15 Car Car Car 120.143
16 15 6 Car Car Car 120.073
11 14 8 C2 C2 C3 119.365
14 8 5 C2 C3 C3 120.305
17 9 12 C3 N3 C3 129.220
9 12 6 N3 C3 Car 128.393
15 16 13 Car Car Car 120.143
16 13 2 Car Car Car 119.990
TORSION ANGLES
13 2 4 1 179.974
13 2 4 6 0.026
3 2 4 1 0.026
3 2 4 6 179.974
1 5 3 2 0.026
8 5 3 2 179.974
2 4 1 5 0.026
2 4 1 7 179.974
2 4 1 10 179.974
6 4 1 5 179.974
6 4 1 7 0.026
6 4 1 10 0.026
3 5 1 4 0.026
3 5 1 7 179.974
3 5 1 10 179.974
8 5 1 4 179.974
8 5 1 7 0.026
8 5 1 10 0.026
12 6 4 2 179.974
12 6 4 1 0.026
15 6 4 2 0.026
15 6 4 1 179.974
11 7 1 4 179.974
11 7 1 5 0.026
11 7 1 10 179.974
14 8 5 3 179.974
14 8 5 1 0.026
20 9 17 10 179.974
12 9 17 10 0.026
4 1 10 17 0.026
5 1 10 17 179.974
7 1 10 17 179.974
14 11 7 1 0.026
9 12 6 4 0.026
9 12 6 15 179.974
19 13 2 4 179.974
19 13 2 3 0.026
16 13 2 4 0.026
16 13 2 3 179.974
18 14 11 7 179.974
8 14 11 7 0.026
16 15 6 4 0.026
16 15 6 12 179.974
13 16 15 6 0.026
9 17 10 1 0.026
21 19 13 2 179.974
21 19 13 16 0.026
5 3 2 4 0.026
5 3 2 13 179.974
11 14 8 5 0.026
18 14 8 5 179.974
17 9 12 6 0.026
20 9 12 6 179.974
15 16 13 2 0.026
15 16 13 19 179.974
CHIRAL ATOMS
C 1 is chiral: clockwise
C 4 is chiral: counterclockwise
C 5 is chiral: clockwise
N 9 is chiral: counterclockwise
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