小分子和化合物库

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蜂毒明肽
- ≥97%(HPLC)
CAS号 : 24345-16-2（free base) Compound CID : 16133797

分子式: C₇₉H₁₃₁N₃₁O₂₄S₄.xFA 分子量: 2027.34(free base）

IUPAC Name: 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid

SMILES: CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CNC=N4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N

InChIKey: YVIIHEKJCKCXOB-STYWVVQQSA-N

InChI: InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
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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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利鲁唑
- 10mM in DMSO
CAS号 : 1744-22-5(DMSO)

分子式: C₈H₅F₃N₂OS 分子量: 234.2

SMILES: NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2
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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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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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2-氨基-5-氯苯并噁唑
- ≥99%
CAS号 : 61-80-3 Compound CID : 6103

分子式: C₇H₅ClN₂O 分子量: 168.58

IUPAC Name: 5-chloro-1,3-benzoxazol-2-amine

SMILES: C1=CC2=C(C=C1Cl)N=C(O2)N

InChIKey: YGCODSQDUUUKIV-UHFFFAOYSA-N

InChI: InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
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莫扎伐普坦
- ≥99%
CAS号 : 137975-06-5 Compound CID : 119369

分子式: C₂₇H₂₉N₃O₂ 分子量: 427.54

IUPAC Name: N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

SMILES: CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C

InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N

InChI: InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
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NS309,钙依赖性钾离子通道 SK/IK 的激活剂
- ≥98%(HPLC)
CAS号 : 18711-16-5 Compound CID : 135502903

分子式: C₈H₄Cl₂N₂O₂ 分子量: 231.04

IUPAC Name: 6,7-dichloro-3-nitroso-1H-indol-2-ol

SMILES: C1=CC(=C(C2=C1C(=C(N2)O)N=O)Cl)Cl

InChIKey: ROBYKNONIPZMTK-UHFFFAOYSA-N

InChI: InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
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SKA-31,K Ca 3.1和K Ca 2通道激活剂
- ≥97%
CAS号 : 40172-65-4 Compound CID : 94880

分子式: C₁₁H₈N₂S 分子量: 200.26

IUPAC Name: benzo[e][1,3]benzothiazol-2-amine

SMILES: C1=CC=C2C(=C1)C=CC3=C2N=C(S3)N

InChIKey: FECQXVPRUCCUIL-UHFFFAOYSA-N

InChI: InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)
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N-环己基-N-[2-(3,5-二甲基吡唑-1-基)-6-甲基嘧啶-4-基]胺(CyPPA)
- ≥98%(HPLC)
CAS号 : 73029-73-9 Compound CID : 909822

分子式: C₁₆H₂₃N₅ 分子量: 285.39

IUPAC Name: N-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine

SMILES: CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC3CCCCC3

InChIKey: USEMRPYUFJNFQN-UHFFFAOYSA-N

InChI: InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19)
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