Mol:
163046-73-9.mol by:chem960.com
ChemDraw08031019472D
…………
0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1146 6.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 9.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1601 11.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3701 16.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5853 18.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 19.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 20.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 19.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 20.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 21.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 22.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 21.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 22.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 24.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 22.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
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15 14 1 6 0 0 0
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17 18 2 0 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
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20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 25 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 27 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
23 32 1 0 0 0 0
22 33 1 6 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
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19 36 1 1 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
13 39 1 6 0 0 0
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43 48 1 1 0 0 0
M END
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升麻素苷 H-1 Smile 编码:
CC(O[C@H]1[C@@]2([C@H](C(C[C@@]2(C)C2[C@]3([C@@]4([C@@H](CC=2)C(C)(C)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)CC4)C3)[C@H]1O)=O)[C@H](C)CC([C@H]1C(C)(C)O1)=O)C)=O
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