Dihydroergotoxine (mesylate)

化合物标识与属性

CAS

8067-24-1

PubChem CID

154805971

SMILES

CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CC5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CC5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@@H]4CC5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O

Canonical SMILES

CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12.CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3CC4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12.CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O