Mol:
83-79-4.mol by:chem960.com
ChemDraw08031019472D
…………
4.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9177 4.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2296 2.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1149 1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0325 5.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7206 6.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8353 7.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2619 7.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2940 7.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9821 8.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 9.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 6.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 1
9 10 1 0
9 11 2 0
8 12 1 0
6 13 1 0
13 14 2 0
4 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
26 29 2 0
17 2 1 6
3 14 1 0
12 5 1 0
16 21 1 6
18 29 1 0
M END
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鱼藤酮 MDL:
MFCD09025614
鱼藤酮 InChIKey:
JUVIOZPCNVVQFO-HBGVWJBISA-N
鱼藤酮 Inchi:
1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
鱼藤酮 SMILES:
O=C1[C@H]2C3C=C(OC)C(OC)=CC=3OC[C@H]2OC2C3C[C@H](C(=C)C)OC=3C=CC1=2