小分子和化合物库

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绿原酸
- ≥98%
CAS号 : 327-97-9 Compound CID : 1794427

分子式: C₁₆H₁₈O₉ 分子量: 354.31

IUPAC Name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N

InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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藤黄酸
- ≥97%(HPLC)
CAS号 : 2752-65-0 Compound CID : 9852185

分子式: C₃₈H₄₄O₈ 分子量: 628.75

IUPAC Name: (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

SMILES: CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C

InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N

InChI: InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
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RK-682,蛋白酪氨酸磷酸酶（PTP）抑制剂
- ≥95%
CAS号 : 154639-24-4 Compound CID : 54685915

分子式: C₂₁H₃₆O₅ 分子量: 368.5

IUPAC Name: 4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O

InChIKey: KZTSLHQKWLYYAC-UHFFFAOYSA-N

InChI: InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3
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TC OT 39,非肽催产素受体部分激动剂
- ≥97%(HPLC)
CAS号 : 479232-57-0 Compound CID : 135413563

分子式: C₃₂H₄₀N₈O₂S 分子量: 600.78

IUPAC Name: (2S)-2-(4-methyl-1,4-diazepane-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide

SMILES: CC1=C(C=CC(=C1)C(=O)N2CC3=C(NC4=CC=CC=C42)N(N=C3)C)CNC(=O)N5CCCC5C(=S)N6CCCN(CC6)C

InChIKey: KSNHHKZYKYNBEI-NDEPHWFRSA-N

InChI: InChI=1S/C32H40N8O2S/c1-22-18-23(30(41)40-21-25-20-34-37(3)29(25)35-26-8-4-5-9-27(26)40)11-12-24(22)19-33-32(42)39-15-6-10-28(39)31(43)38-14-7-13-36(2)16-17-38/h4-5,8-9,11-12,18,20,28,35H,6-7,10,13-17,19,21H2,1-3H3,(H,33,42)/t28-/m0/s1
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（d（CH2）51，Tyr（Me）2，Arg8）-血管加压素
CAS号 : 73168-24-8 Compound CID : 9833460

分子式: C₅₂H₇₄N₁₄O₁₂S₂ 分子量: 1151.38

IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-methoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide

SMILES: COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5

InChIKey: QVQOGNOOAMQKCE-ZTYVOHGWSA-N

InChI: InChI=1S/C52H74N14O12S2/c1-78-32-16-14-31(15-17-32)25-35-46(73)63-36(24-30-10-4-2-5-11-30)47(74)61-34(18-19-40(53)67)45(72)64-37(26-41(54)68)48(75)65-38(29-79-80-52(27-43(70)60-35)20-6-3-7-21-52)50(77)66-23-9-13-39(66)49(76)62-33(12-8-22-58-51(56)57)44(71)59-28-42(55)69/h2,4-5,10-11,14-17,33-39H,3,6-9,12-13,18-29H2,1H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,59,71)(H,60,70)(H,61,74)(H,62,76)(H,63,73)(H,64,72)(H,65,75)(H4,56,57,58)/t33-,34-,35-,36-,37-,38-,39-/m0/s1

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Tolvaptan
- 10mM in DMSO
CAS号 : 150683-30-0(DMSO)

分子式: C₂₆H₂₅ClN₂O₃ 分子量: 448.94

SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(O)C4=C3C=CC(=C4)Cl)C
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RO 5028442 (RG7713)
- ≥98%
CAS号 : 920022-47-5 Compound CID : 59657596

分子式: C₂₅H₂₈ClN₃O₂ 分子量: 437.96

IUPAC Name: [6-chloro-1-[2-(dimethylamino)ethyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

SMILES: CN(C)CCN1C=C(C2=C1C=C(C=C2)Cl)C(=O)N3CCC4(CC3)C5=CC=CC=C5CO4

InChIKey: QZXVLRCMAHJVIP-UHFFFAOYSA-N

InChI: InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
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PTP1B-IN-2
- ≥99%
CAS号 : 1919853-46-5 Compound CID : 127050086

分子式: C₃₄H₃₆N₂O₉S₂ 分子量: 680.79

IUPAC Name: methyl 5-[benzylsulfonyl-[[4-[(2-methoxy-2-oxoethyl)-methylsulfonylamino]phenyl]methyl]amino]-2-[(4-methylphenyl)methoxy]benzoate

SMILES: CC1=CC=C(C=C1)COC2=C(C=C(C=C2)N(CC3=CC=C(C=C3)N(CC(=O)OC)S(=O)(=O)C)S(=O)(=O)CC4=CC=CC=C4)C(=O)OC

InChIKey: IPNJQCVHNPGYOX-UHFFFAOYSA-N

InChI: InChI=1S/C34H36N2O9S2/c1-25-10-12-27(13-11-25)23-45-32-19-18-30(20-31(32)34(38)44-3)36(47(41,42)24-28-8-6-5-7-9-28)21-26-14-16-29(17-15-26)35(46(4,39)40)22-33(37)43-2/h5-20H,21-24H2,1-4H3
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Atosiban
- 10mM in Water
CAS号 : 90779-69-4 Compound CID : 5311010

分子式: C₄₃H₆₇N₁₁O₁₂S₂ 分子量: 994.19

IUPAC Name: (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O

InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N

InChI: InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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藤黄酸
- 10mM in DMSO
CAS号 : 2752-65-0 Compound CID : 9852185

分子式: C₃₈H₄₄O₈ 分子量: 628.75

IUPAC Name: (Z)-4-[(1S,2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

SMILES: CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C

InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N

InChI: InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
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PTP1B-IN-2
- 10mM in DMSO
CAS号 : 1919853-46-5 Compound CID : 127050086

分子式: C₃₄H₃₆N₂O₉S₂ 分子量: 680.79

IUPAC Name: methyl 5-[benzylsulfonyl-[[4-[(2-methoxy-2-oxoethyl)-methylsulfonylamino]phenyl]methyl]amino]-2-[(4-methylphenyl)methoxy]benzoate

SMILES: CC1=CC=C(C=C1)COC2=C(C=C(C=C2)N(CC3=CC=C(C=C3)N(CC(=O)OC)S(=O)(=O)C)S(=O)(=O)CC4=CC=CC=C4)C(=O)OC

InChIKey: IPNJQCVHNPGYOX-UHFFFAOYSA-N

InChI: InChI=1S/C34H36N2O9S2/c1-25-10-12-27(13-11-25)23-45-32-19-18-30(20-31(32)34(38)44-3)36(47(41,42)24-28-8-6-5-7-9-28)21-26-14-16-29(17-15-26)35(46(4,39)40)22-33(37)43-2/h5-20H,21-24H2,1-4H3
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licoagrochalcone A
CAS号 : 202815-28-9 Compound CID : 11099375

分子式: C₂₀H₂₀O₄ 分子量: 324.4

IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

SMILES: CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)O)C

InChIKey: TVUGLERLRIQATC-BJMVGYQFSA-N

InChI: InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+

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