Name: Yunaconitine
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT212664584
Cas No:70578-24-4
常用名:Yunaconitine
别名:滇乌头碱, Guayewuanine B
IUPAC:(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-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 4-methoxybenzoate
IUPAC:(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-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 4-methoxybenzoate
InChI key:LLEMSCWAKNQHHA-DKOUKGLTSA-N

分子式:C35H49NO11
分子量:659.773
氢键供体数 (HBD):2
氢键受体数 (HBA):10
LogP:-0.010596972
SMILES:CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC |TLB:1:2:9.12:14,10:9:2.3.4:14,35:34:15.16:19,37:32:15.16:19,41:14:2.3.4:9.12,43:4:9.12:14,THB:5:4:9.12:14,12:32:15.16:19,15:14:2.3.4:9.12,32:12:2.3.4:14|
SMILES:CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC |TLB:1:2:9.12:14,10:9:2.3.4:14,35:34:15.16:19,37:32:15.16:19,41:14:2.3.4:9.12,43:4:9.12:14,THB:5:4:9.12:14,12:32:15.16:19,15:14:2.3.4:9.12,32:12:2.3.4:14|

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