Mol:
121521-90-2.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0
13.9756 11.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4605 10.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4098 8.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8741 9.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8947 7.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9961 9.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 13.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 13.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 14.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 16.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 17.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9629 17.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7479 16.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9629 14.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3179 16.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7479 18.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 11.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10 11 2 0 0 0 0
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12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 9 2 0 0 0 0
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12 16 1 0 0 0 0
2 17 1 0 0 0 0
17 18 2 0 0 0 0
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20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
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24 25 1 0 0 0 0
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26 27 2 0 0 0 0
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29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
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25 42 1 0 0 0 0
42 43 1 0 0 0 0
43 23 1 0 0 0 0
42 44 1 6 0 0 0
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45 46 2 0 0 0 0
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47 48 2 0 0 0 0
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49 44 2 0 0 0 0
48 50 1 0 0 0 0
47 51 1 0 0 0 0
22 52 1 0 0 0 0
M END
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丹酚酸 B Smile 编码:
O=C(/C=C/C1=C2[C@@H]([C@@H](C3=CC(O)=C(O)C=C3)OC2=C(O)C=C1)C(O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O)=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O
丹酚酸 B InChi 编码:
丹酚酸 B InChiKey 编码:
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丹酚酸 B
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