Name: Jesaconitine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214317564
Cas No:16298-90-1
常用名:Jesaconitine
别名:Diesaconitine, BRN-0075405, BRN0075405, BRN 0075405
别名:Diesaconitine, BRN-0075405, BRN0075405, BRN 0075405
IUPAC:(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate
IUPAC:(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate
InChI key:MGTJNQWIXFSPLC-VUBJQUIMSA-N

分子式:C35H49NO12
分子量:675.772
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@]3(O)[C@H](OC(=O)c4ccc(OC)cc4)[C@]1([H])[C@](OC(C)=O)([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:47:46:36:29.31,19:29:36:41.45.46,1:36:41.45.46:29.31,2:1:49:34.31,5:17:49:34.31,THB:37:36:41.45.46:29.31,46:49:34.31:19.17.1,31:34:45.46.49:37.39.38,32:31:36:41.45.46,32:31:49:19.17.1,20:19:49:34.31,6:5:1.2:19.26.24,24:19:49:34.31,39:41:36:29.31|
SMILES:[H][C@@]12C[C@@]3(O)[C@H](OC(=O)c4ccc(OC)cc4)[C@]1([H])[C@](OC(C)=O)([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:47:46:36:29.31,19:29:36:41.45.46,1:36:41.45.46:29.31,2:1:49:34.31,5:17:49:34.31,THB:37:36:41.45.46:29.31,46:49:34.31:19.17.1,31:34:45.46.49:37.39.38,32:31:36:41.45.46,32:31:49:19.17.1,20:19:49:34.31,6:5:1.2:19.26.24,24:19:49:34.31,39:41:36:29.31|

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