小分子和化合物库

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NNC 63-0532,非肽NOP激动剂
- ≥98%(HPLC)
CAS号 : 250685-44-0 Compound CID : 9803475

分子式: C₂₇H₂₉N₃O₃ 分子量: 443.54

IUPAC Name: methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

SMILES: COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5

InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N

InChI: InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3
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Elinogrel
- ≥97%(HPLC)
CAS号 : 936500-94-6 Compound CID : 16066663

分子式: C₂₄H₂₆N₄O₅ 分子量: 523.95

IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea

SMILES: CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F

InChIKey: LGSDFTPAICUONK-UHFFFAOYSA-N

InChI: InChI=1S/C20H15ClFN5O5S2/c1-23-15-9-14-12(8-13(15)22)18(28)27(20(30)25-14)11-4-2-10(3-5-11)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
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Ticagrelor
- 10mM in DMSO
CAS号 : 274693-27-5(DMSO)

分子式: C₂₃H₂₈F₂N₆O₄S 分子量: 522.57

SMILES: CCCSC1=NC2=C(N=N[N]2C3CC(OCCO)C(O)C3O)C(=N1)NC4CC4C5=CC(=C(F)C=C5)F
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1,3-Dihydro-7,8-dimethyl-2H-imidazo(4,5-b)quinolin-2-one
CAS号 : 124886-01-7 Compound CID : 5487281

分子式: C₁₂H₁₁N₃O 分子量: 213.23

IUPAC Name: 7,8-dimethyl-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES: CC1=C(C2=CC3=C(NC(=O)N3)N=C2C=C1)C

InChIKey: ODCKPUDNMNCWMR-UHFFFAOYSA-N

InChI: InChI=1S/C12H11N3O/c1-6-3-4-9-8(7(6)2)5-10-11(13-9)15-12(16)14-10/h3-5H,1-2H3,(H2,13,14,15,16)

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Lixazinone
CAS号 : 94192-59-3 Compound CID : 135434015

分子式: C₂₁H₂₈N₄O₃ 分子量: 384.5

IUPAC Name: N-cyclohexyl-N-methyl-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide

SMILES: CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)N=C4NC(=O)CN4C3

InChIKey: WUECXCBONAGRSA-UHFFFAOYSA-N

InChI: InChI=1S/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)

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替卡格雷
- ≥98%
CAS号 : 274693-27-5 Compound CID : 9871419

分子式: C₂₃H₂₈F₂N₆O₄S 分子量: 522.57

IUPAC Name: (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

SMILES: CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F

InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N

InChI: InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
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脑帕多
- ≥98%
CAS号 : 863513-91-1 Compound CID : 11848225

分子式: C₂₄H₂₇FN₂O 分子量: 378.48

IUPAC Name: 6-fluoro-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

SMILES: CN(C)C1(CCC2(CC1)C3=C(CCO2)C4=C(N3)C=CC(=C4)F)C5=CC=CC=C5

InChIKey: CSMVOZKEWSOFER-UHFFFAOYSA-N

InChI: InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
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钙离子载体 A23187
- ≥97%
CAS号 : 52665-69-7 Compound CID : 11957499

分子式: C₂₉H₃₇N₃O₆ 分子量: 523.62

IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

SMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC

InChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N

InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
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MCOPPB三盐酸盐水合物
- ≥98%(HPLC)
CAS号 : 1028969-49-4 Compound CID : 24800108

分子式: C₂₆H₄₀N₄ 分子量: 408.6

IUPAC Name: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]benzimidazole

SMILES: CC1(CCCCCCC1)N2CCC(CC2)N3C4=CC=CC=C4N=C3C5CCCNC5

InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N

InChI: InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1
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腺苷 5′-二磷酸 (ADP)
- ≥95%(HPLC)
CAS号 : 58-64-0 Compound CID : 6022

分子式: C₁₀H₁₅N₅O₁₀P₂ 分子量: 427.2

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

SMILES: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O

InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N

InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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白三烯E4
- ≥97%
- 100ug/ml in ethanol
CAS号 : 75715-89-8 Compound CID : 5280879

分子式: C₂₃H₃₇NO₅S 分子量: 439.61

IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

SMILES: CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N

InChIKey: OTZRAYGBFWZKMX-FRFVZSDQSA-N

InChI: InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
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Nociceptin(Orphanin FQ),ORL 1激动剂
CAS号 : 170713-75-4 Compound CID : 16131448

分子式: C₇₉H₁₂₉N₂₇O₂₂ 分子量: 1809.06

IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

SMILES: CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N

InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N

InChI: InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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