Mol:
2292-16-2.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0
5.4393 3.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0784 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 0.7854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1596 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 3.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 4.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 5.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 4.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 5.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 7.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 4.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5195 10.2068 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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甲基莲心碱 MDL:
MFCD01707128
甲基莲心碱 InChIKey:
MIBATSHDJRIUJK-ROJLCIKYSA-N
甲基莲心碱 Inchi:
1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
甲基莲心碱 SMILES:
O(C1=C(C([H])=C([H])C(=C1[H])C([H])([H])[C@]1([H])C2=C([H])C(=C(C([H])=C2C([H])([H])C([H])([H])N1C([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])O[H])C1=C(C([H])=C2C([H])([H])C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C3C([H])=C([H])C(=C([H])C=3[H])OC([H])([H])[H])C2=C1[H])OC([H])([H])[H]
甲基莲心碱 BRN:
1523459