Mol:
152-95-4.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0 0 0
4.0790 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 3.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 4.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8007 0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8798 7.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 12 2 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
27 21 2 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 18 2 0 0 0 0
10 31 1 0 0 0 0
31 3 1 0 0 0 0
M END
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槐角苷 MDL:
MFCD01084295
槐角苷 InChIKey:
ISQRJFLLIDGZEP-CMWLGVBASA-N
槐角苷 Inchi:
1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
槐角苷 SMILES:
O1[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])([C@@]1([H])C([H])([H])O[H])O[H])O[H])O[H])OC1C([H])=C([H])C(C2=C([H])OC3=C([H])C(=C([H])C(=C3C2=O)O[H])O[H])=C([H])C=1[H]