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ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
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ID: BBC/387 CAS:40106-13-6 Supplier:Aronis SMILES:c1(c(sc2c1CCCCC2)N)C(=O)OCC FORMULA: C12H17NO2S
MASS: 239.3339
EXACT MASS: 239.0979998
INTERATOMIC DISTANCES
C 1 C 2 S 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3230 0.0000
S 3 2.1427 1.3418 0.0000
C 4 1.3292 2.1608 2.1517 0.0000
C 5 2.1502 2.1709 1.3354 1.3309 0.0000
C 6 1.3316 2.3647 3.4371 2.3595 3.4369 0.0000
N 7 2.3604 1.3246 2.3845 3.4435 3.4574 2.8857
O 8 2.3102 3.5566 4.4274 2.7712 4.0670 1.3259
O 9 2.2987 2.7625 4.0644 3.5497 4.4272 1.3313
C 10 2.3338 3.4250 3.4429 1.3197 2.3883 2.8208
C 11 3.4560 3.4554 2.3572 2.4018 1.3357 4.6975
C 12 2.6614 2.4336 3.7570 3.9868 4.5047 2.3133
C 13 3.5954 4.5443 4.2530 2.3874 2.9793 4.1477
C 14 4.2606 4.5669 3.6178 2.9904 2.4015 5.3400
C 15 3.9923 3.6492 4.9176 5.3171 5.7823 3.5297
C 16 4.3088 4.9729 4.3231 2.9835 2.9905 5.1280
N 7 O 8 O 9 C 10 C 11 C 12
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N 7 0.0000
O 8 4.2076 0.0000
O 9 2.6287 2.2997 0.0000
C 10 4.6496 2.5721 4.1481 0.0000
C 11 4.6886 5.1544 5.7485 2.9858 0.0000
C 12 1.6850 3.5217 1.3328 4.8969 5.8315 0.0000
C 13 5.8298 3.7595 5.4767 1.3301 2.9806 6.2080
C 14 5.8587 5.4872 6.5343 2.9852 1.3327 6.8267
C 15 2.6039 4.6106 2.3109 6.2100 7.0954 1.3309
C 16 6.2974 4.9499 6.4244 2.3887 2.4027 6.9695
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 2.3863 0.0000
C 15 7.5276 8.1326 0.0000
C 16 1.3142 1.3360 8.3002 0.0000
ATOMIC CHARGES
C 1 0.0946816906
C 2 0.1241085085
S 3 -0.0735101857
C 4 -0.0120900237
C 5 0.0048104954
C 6 0.3427330204
N 7 -0.1207717581
O 8 -0.2448387698
O 9 -0.4453983454
C 10 0.0268088295
C 11 0.0326723206
C 12 0.2088944306
C 13 0.0046977798
C 14 0.0052134225
C 15 0.0512819832
C 16 0.0007066017
BOND ANGLES
3 5 4 S2 Car Car 107.609
5 4 1 Car Car Car 107.866
14 16 13 C3 C3 C3 128.425
16 13 10 C3 C3 C3 129.196
4 5 3 Car Car S2 107.609
5 3 2 Car S2 Car 108.364
13 16 14 C3 C3 C3 128.425
16 14 11 C3 C3 C3 128.400
TORSION ANGLES
3 2 1 4 0.026
3 2 1 6 179.974
7 2 1 4 179.974
7 2 1 6 0.026
5 3 2 1 0.026
5 3 2 7 179.974
5 4 1 2 0.026
5 4 1 6 179.974
10 4 1 2 179.974
10 4 1 6 0.026
11 5 4 1 179.974
11 5 4 10 0.026
3 5 4 1 0.026
3 5 4 10 179.974
8 6 1 2 179.974
8 6 1 4 0.026
9 6 1 2 0.026
9 6 1 4 179.974
12 9 6 1 0.026
12 9 6 8 179.974
13 10 4 1 179.974
13 10 4 5 0.026
14 11 5 4 0.026
14 11 5 3 179.974
15 12 9 6 179.974
16 13 10 4 0.026
16 14 11 5 0.026
14 16 13 10 0.026
4 5 3 2 0.026
11 5 3 2 179.974
13 16 14 11 0.026
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