Name: 3-Deoxyaconitine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664543
Cas No:3175-95-9
常用名:3-Deoxyaconitine
别名:3-脱氧乌头碱
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5,7-dihydroxy-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 benzoate
IUPAC:(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-5,7-dihydroxy-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 benzoate
InChI key:PHASMOUKYDUAOZ-LDQLPJRFSA-N

分子式:C34H47NO10
分子量:629.747
氢键供体数 (HBD):2
氢键受体数 (HBA):9
LogP:0.7603847
SMILES:CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)C14)[C@@H](O)[C@@H]6OC |TLB:5:4:13:34.35,8:4:13:34.35,10:13:2.3.4:34.35,11:10:38:2.3.39,15:14:35.38:39,18:28:35.38:39,30:29:14.15:18,36:35:2.3.4:13,40:29:35.38:39,41:40:14.15:18,43:42:14.15:18,THB:1:2:13:34.35,14:13:2.3.4:34.35,29:34:2.3.4:13,30:29:35.38:39,34:29:14.15:18|
SMILES:CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)C14)[C@@H](O)[C@@H]6OC |TLB:5:4:13:34.35,8:4:13:34.35,10:13:2.3.4:34.35,11:10:38:2.3.39,15:14:35.38:39,18:28:35.38:39,30:29:14.15:18,36:35:2.3.4:13,40:29:35.38:39,41:40:14.15:18,43:42:14.15:18,THB:1:2:13:34.35,14:13:2.3.4:34.35,29:34:2.3.4:13,30:29:35.38:39,34:29:14.15:18|

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