小分子和化合物库

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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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TC-G 1003,生长抑素SST2激动剂
- ≥98%
CAS号 : 1021912-42-4 Compound CID : 52936725

分子式: C₂₆H₂₅ClN₂O₂ 分子量: 432.94

IUPAC Name: 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenol

SMILES: CC1=CC(=CC(=C1)C2=C(C3=CC(=C(C=C3N=C2)Cl)C4=CC(=CC=C4)O)OCCCN)C

InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N

InChI: InChI=1S/C26H25ClN2O2/c1-16-9-17(2)11-19(10-16)23-15-29-25-14-24(27)21(18-5-3-6-20(30)12-18)13-22(25)26(23)31-8-4-7-28/h3,5-6,9-15,30H,4,7-8,28H2,1-2H3
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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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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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Edotreotide
CAS号 : 204318-14-9 Compound CID : 158782

分子式: C₆₅H₉₂N₁₄O₁₈S₂ 分子量: 1421.6

IUPAC Name: 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

SMILES: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O

InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N

InChI: InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1

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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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托伐普坦
- ≥98%
CAS号 : 150683-30-0 Compound CID : 216237

分子式: C₂₆H₂₅ClN₂O₃ 分子量: 448.94

IUPAC Name: N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide

SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C

InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N

InChI: InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
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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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[去氨基-Cys1, D-Arg8]-加压素乙酸盐水合物
- ≥97%(HPLC)
CAS号 : 16679-58-6 Compound CID : 5311065

分子式: C₄₆H₆₄N₁₄O₁₂S₂·xC₂H₄O₂·yH₂O 分子量: 1069.24

IUPAC Name: (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

SMILES: C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N

InChIKey: NFLWUMRGJYTJIN-PNIOQBSNSA-N

InChI: InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1
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醋酸奥曲肽
- ≥99%
CAS号 : 79517-01-4 Compound CID : 448601

分子式: C₅₁H₇₀N₁₀O₁₂S₂ 分子量: 1079.29

IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

SMILES: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

InChIKey: DEQANNDTNATYII-OULOTJBUSA-N

InChI: InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
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