Mol:
520-33-2.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0 0 0 0 0
4.0803 12.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4399 11.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 12.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4399 10.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 9.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 10.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 7.8506 0.0000 C 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 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 3 2 0 0 0 0
10 7 1 1 0 0 0
10 11 1 0 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
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 12 2 0 0 0 0
13 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 10 1 0 0 0 0
M END
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橙皮素 MDL:
MFCD00075646
橙皮素 InChIKey:
AIONOLUJZLIMTK-AWEZNQCLSA-N
橙皮素 Inchi:
1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
橙皮素 SMILES:
O1C2=C([H])C(=C([H])C(=C2C(C([H])([H])[C@@]1([H])C1C([H])=C([H])C(=C(C=1[H])O[H])OC([H])([H])[H])=O)O[H])O[H]
橙皮素 BRN:
309850