Mol:
106325-86-4.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0
4.0790 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 3.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 2 1 0 0 0 0
4 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
18 11 2 0 0 0 0
M END
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顺式-曲札芪苷 InChIKey:
CDRPUGZCRXZLFL-UPHRSURJSA-N
顺式-曲札芪苷 Inchi:
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-
顺式-曲札芪苷 SMILES:
Oc1cc(O)cc(\C=C/c2ccc(O)c(O)c2)c1