Name: Ajadine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214318848
Cas No:58480-81-2
常用名:Ajadine
IUPAC:[(2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-acetamidobenzoate
IUPAC:[(2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-acetamidobenzoate
InChI key:QFEWDYKEKVVRHZ-LKSPPFIESA-N

分子式:C35H48N2O10
分子量:656.773
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])C33[C@H](CC[C@@]2(COC(=O)c2ccccc2NC(C)=O)CN(CC)[C@]13[H])OC |TLB:46:45:25:18.20,12:18:25:29.44.45,3:25:29.44.45:18.20,2:3:48:23.20,7:5:48:23.20,THB:26:25:29.44.45:18.20,30:29:25:18.20,45:48:23.20:12.5.3,19:18:25:29.44.45,20:23:44.45.48:26.28.27,21:20:25:29.44.45,21:20:48:12.5.3,13:12:48:23.20,8:7:3.2:12.15.14,14:12:48:23.20,28:29:25:18.20|
SMILES:[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@@]2([H])C33[C@H](CC[C@@]2(COC(=O)c2ccccc2NC(C)=O)CN(CC)[C@]13[H])OC |TLB:46:45:25:18.20,12:18:25:29.44.45,3:25:29.44.45:18.20,2:3:48:23.20,7:5:48:23.20,THB:26:25:29.44.45:18.20,30:29:25:18.20,45:48:23.20:12.5.3,19:18:25:29.44.45,20:23:44.45.48:26.28.27,21:20:25:29.44.45,21:20:48:12.5.3,13:12:48:23.20,8:7:3.2:12.15.14,14:12:48:23.20,28:29:25:18.20|

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