Mol:
100665-41-6.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0 0 0
13.1835 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9028 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9034 4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5426 5.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5427 7.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2625 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8325 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0475 3.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2625 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6221 0.0000 0.0000 O 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B InChIKey: QECQJYAIIIIKJB-FMHGLVIXSA-N
灵芝烯酸B Inchi: InChI=1S/C30H42O7/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/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16-,18-,19+,21+,22+,28+,29-,30+/m1/s1
灵芝烯酸B SMILES: C/C(=C/C(=O)C[C@@H](C)C(=O)O)/[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4C[C@@H]3O)O