按“信号通路”分类 - 小分子和化合物库

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全反式视黄醛
- ≥98%
CAS号: 116-31-4 EC号: 204-135-8

分子式: C₂₀H₂₈O 分子量: 284.44

IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N

InChI: 1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
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杨梅素
- ≥97%
CAS号: 529-44-2 EC号: 208-463-2

分子式: C₁₅H₁₀O₈ 分子量: 318.24

IUPAC Name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N

InChI: 1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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杨梅素
- ≥98%
CAS号: 529-44-2 EC号: 208-463-2

分子式: C₁₅H₁₀O₈ 分子量: 318.24

IUPAC Name: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N

InChI: 1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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来那替尼 (HKI-272)
- ≥99%
CAS号: 698387-09-6

分子式: C₃₀H₂₉ClN₆O₃ 分子量: 557.04

IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C

InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N

InChI: 1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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去甲二氢愈创木酸
- ≥95%
CAS号: 500-38-9

分子式: C₁₈H₂₂O₄ 分子量: 302.37

IUPAC Name: 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

SMILES: CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O

InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N

InChI: 1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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迷迭香酸
- ≥97%
CAS号: 20283-92-5 Compound CID : 5281792

分子式: C₁₈H₁₆O₈ 分子量: 360.31

IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2

InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

InChI: 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
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迷迭香酸
- ≥97%
CAS号: 20283-92-5 Compound CID : 5281792

分子式: C₁₈H₁₆O₈ 分子量: 360.31

IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

SMILES: OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2

InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

InChI: 1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
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星形孢菌素
- ≥98%
CAS号: 62996-74-1 Compound CID : 44259

分子式: C₂₈H₂₆N₄O₃ 分子量: 466.53

IUPAC Name: (2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

SMILES: CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

InChIKey: HKSZLNNOFSGOKW-FYTWVXJKSA-N

InChI: 1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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苏尼替尼
- ≥99%
CAS号: 557795-19-4 Compound CID : 5329102

分子式: C₂₂H₂₇FN₄O₂ 分子量: 398.47

IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C

InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N

InChI: 1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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Sotrastaurin,泛PKC抑制剂
- ≥98%
CAS号: 425637-18-9 Compound CID : 10296883

分子式: C₂₅H₂₂N₆O₂ 分子量: 438.49

IUPAC Name: 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65

InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N

InChI: 1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
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视黄醇
- ≥95%
CAS号: 68-26-8 EC号: 200-683-7

分子式: C₂₀H₃₀O 分子量: 286.45

IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-N

InChI: 1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
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伯舒替尼 (SKI-606)
- ≥99%
CAS号: 380843-75-4

分子式: C₂₆H₂₉Cl₂N₅O₃ 分子量: 530.45

IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

SMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC

InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N

InChI: 1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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