WHO基本药物配体 - 小分子和化合物库

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奎宁
- ≥98%
CAS号 : 130-95-0

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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奎宁
- ≥97%
CAS号 : 130-95-0

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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氟西汀
- ≥99%
CAS号 : 54910-89-3

分子式: C₁₇H₁₈F₃NO 分子量: 309.33

IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N

InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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维拉帕米
- ≥98%
CAS号 : 52-53-9 Compound CID : 2520

分子式: C₂₇H₃₈N₂O₄ 分子量: 454.6

IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

SMILES: CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N

InChI: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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DL-肾上腺素（肾上腺素）
- ≥98%
CAS号 : 329-65-7 Compound CID : 838

分子式: C₉H₁₃NO₃ 分子量: 183.2

IUPAC Name: 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

SMILES: CNCC(C1=CC(=C(C=C1)O)O)O

InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N

InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
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酒石酸福莫特罗
CAS号 : 73573-87-2 Compound CID : 3410

分子式: 19H24N2O4

IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide

SMILES: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O

InChIKey: BPZSYCZIITTYBL-UHFFFAOYSA-N

InChI: InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)
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比索洛尔
- ≥98%
CAS号 : 66722-44-9 Compound CID : 2405

分子式: C₁₈H₃₁NO₄ 分子量: 325.44

IUPAC Name: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol

SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O

InChIKey: VHYCDWMUTMEGQY-UHFFFAOYSA-N

InChI: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
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奎宁
- 10mM in DMSO
CAS号 : 130-95-0

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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(-)-奎宁
- 用于拆分外消旋体进行合成
CAS号 : 130-95-0

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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