Name: Coldephnine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT107211230
Cas No:7633-69-4
常用名:Coldephnine
IUPAC:(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate
IUPAC:(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate
InChI key:ZEBMMHUDQRRILP-WZSMAATHSA-N

分子式:C25H39NO6
分子量:449.588
氢键供体数 (HBD):2
氢键受体数 (HBA):7
LogP:1.810000000000000e-001
SMILES:CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 |@:2,TLB:28:22:16:13.14,5:4:12:28.29,10:12:2.3.4:28.29,29:30:31.2.3:10.9.8,THB:22:28:2.3.4:12,23:22:16:13.14,1:2:12:28.29,4:30:31:21.22.13,8:4:12:28.29,13:12:2.3.4:28.29,26:25:16:13.14|
SMILES:CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 |@:2,TLB:28:22:16:13.14,5:4:12:28.29,10:12:2.3.4:28.29,29:30:31.2.3:10.9.8,THB:22:28:2.3.4:12,23:22:16:13.14,1:2:12:28.29,4:30:31:21.22.13,8:4:12:28.29,13:12:2.3.4:28.29,26:25:16:13.14|

Coldephnine is a aconitine-type norditerpenoid alkaloid used as a nicotinic acetylcholine (ACh) receptor antagonist.

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