Mol:
100665-42-7.mol by:chem960.com
ChemDraw08031019472D
…………
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4.3853 13.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 10.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 13.6256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 12.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1580 4.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 1.5700 0.0000 C 0 0 0 0 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
2.7193 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3597 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
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灵芝烯酸C InChIKey: DIEUZIPSDUGWLD-NNKYHUIWSA-N
灵芝烯酸C Inchi: 1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-23,32,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16?,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1
灵芝烯酸C SMILES: O([H])[C@@]1([H])C([H])([H])[C@]([H])(/C(=C(/[H])\C(C([H])([H])C([H])(C(=O)O[H])C([H])([H])[H])=O)/C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(C3=C([C@]([H])(C([H])([H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])O[H])O[H])[C@@]21C([H])([H])[H])=O