Mol:
65666-07-1.mol by:chem960.com
ChemDraw08031019472D
…………
00 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8798 12.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1592 12.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 11.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4399 12.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 14.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 14.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7993 14.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1591 14.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5186 14.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7992 10.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 4.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 3 1 0 0 0 0
8 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 15 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
32 26 2 0 0 0 0
32 33 1 0 0 0 0
27 34 1 0 0 0 0
34 21 1 0 0 0 0
16 35 1 0 0 0 0
35 10 1 0 0 0 0
M END
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水飞蓟素 InChIKey:
SEBFKMXJBCUCAI-UHFFFAOYSA-N
水飞蓟素 Inchi:
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
水飞蓟素 SMILES:
COC1C(O)=CC=C(C2OC3=CC(C4OC5=CC(=CC(O)=C5C(=O)C4O)O)=CC=C3OC2CO)C=1