NCS
中国新化学物质查询
新乌头碱； 中乌头碱
Mesaconitine
新乌头碱
,
新乌头碱, 13,14,15-pentol,1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-aconitane-8, Mesaaconitine, Aconitane-3,8,13,14,16-pentol, 1,6,15-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, N-Desethyl-N-Methylaconitine, MESACONITINE(SH), Japaconitine B, Japaconitine A, 8-Acetoxy-3,13,16-trihydroxy-1,6,15-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate, MESACONITINE (PRIMARY STANDARD)
CAS号: 2752-64-9
IUPAC名称: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
分子式: C33H45NO11
分子量: 631.711
InChI: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey: XUHJBXVYNBQQBD-GQPWXMLZSA-N
SMILES: CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)O)OC
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