Name: Lipoaconitine
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT214317174
Cas No:81941-14-2
常用名:Lipoaconitine
别名:脂型乌头碱
IUPAC:(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
IUPAC:(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
InChI key:BJOATYSXWDPNJK-WGHCNAHHSA-N

分子式:C50H75NO11
分子量:866.146
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@]3(O)[C@H](OC(=O)c4ccccc4)[C@]1([H])[C@](OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)([C@@H](O)[C@@H]3OC)[C@@]1([H])[C@H](OC)[C@@]3([H])C22[C@H](C[C@@H](O)[C@@]3(COC)CN(CC)[C@]12[H])OC |TLB:61:60:50:45.43,17:43:50:60.59.55,1:50:45.43:60.59.55,THB:51:50:45.43:60.59.55,45:48:63.60.59:51.53.52,46:45:50:60.59.55,60:63:48.45:17.15.1,56:55:50:45.43,53:55:50:45.43,6:5:1.2:17.40.38|
SMILES:[H][C@@]12C[C@@]3(O)[C@H](OC(=O)c4ccccc4)[C@]1([H])[C@](OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)([C@@H](O)[C@@H]3OC)[C@@]1([H])[C@H](OC)[C@@]3([H])C22[C@H](C[C@@H](O)[C@@]3(COC)CN(CC)[C@]12[H])OC |TLB:61:60:50:45.43,17:43:50:60.59.55,1:50:45.43:60.59.55,THB:51:50:45.43:60.59.55,45:48:63.60.59:51.53.52,46:45:50:60.59.55,60:63:48.45:17.15.1,56:55:50:45.43,53:55:50:45.43,6:5:1.2:17.40.38|

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