Name: Carboxylesterase-IN-1
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214323618
Cas No:2609018-59-7
常用名:Carboxylesterase-IN-1
IUPAC:(1S)-1-[(1R,3aS,3bR,7S,9aR,9bS,11aS)-1,7-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl 5-(4-bromophenyl)-1,3,4-oxadiazole-2-carboxylate
IUPAC:(1S)-1-[(1R,3aS,3bR,7S,9aR,9bS,11aS)-1,7-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl 5-(4-bromophenyl)-1,3,4-oxadiazole-2-carboxylate
InChI key:UNIJXCNQQHXASC-ZESSPUGRSA-N

分子式:C30H37BrN2O5
分子量:585.539
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CC[C@](O)([C@H](C)OC(=O)c3nnc(o3)-c3ccc(Br)cc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:36|
SMILES:[H][C@@]12CC[C@](O)([C@H](C)OC(=O)c3nnc(o3)-c3ccc(Br)cc3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |t:36|

Carboxylesterase-IN-1, a novel pesticide, acts as an inhibitor of carboxylesterase at a concentration of 50 μg/mL, displaying comparable inhibitory activity to the established inhibitor triphenyl phosphate.

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