小分子和化合物库

分子式: C₁₉₀H₂₈₇N₅₅O₅₇（free base）        分子量: 4253.13（free base）

分子式: C₁₉₄H₂₉₅N₅₅O₅₇        分子量: 4309.75

IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

SMILES: CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CNC=N6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N

InChIKey: YNXLOPYTAAFMTN-SBUIBGKBSA-N

InChI: InChI=1S/C194H295N55O57/c1-17-99(12)154(244-183(299)143-36-25-73-247(143)188(304)115(196)80-104-37-47-110(253)48-38-104)185(301)228-125(28-18-19-67-195)189(305)248-74-26-34-141(248)181(297)225-122(59-64-149(264)265)159(275)218-102(15)187(303)246-72-24-33-140(246)180(296)214-90-147(261)219-120(58-63-148(262)263)164(280)240-137(88-152(270)271)169(285)217-101(14)158(274)242-139(92-251)190(306)249-75-27-35-142(249)182(298)226-124(61-66-151(268)269)166(282)224-123(60-65-150(266)267)167(283)230-128(77-95(4)5)171(287)238-135(86-145(198)259)176(292)222-117(30-21-69-211-192(203)204)162(278)234-132(83-107-43-53-113(256)54-44-107)174(290)235-131(82-106-41-51-112(255)52-42-106)168(284)216-100(13)157(273)241-138(91-250)179(295)233-127(76-94(2)3)170(286)221-118(31-22-70-212-193(205)206)163(279)237-134(85-109-89-209-93-215-109)175(291)236-133(84-108-45-55-114(257)56-46-108)173(289)231-129(78-96(6)7)172(288)239-136(87-146(199)260)177(293)232-130(79-97(8)9)178(294)243-153(98(10)11)184(300)245-155(103(16)252)186(302)227-119(32-23-71-213-194(207)208)160(276)223-121(57-62-144(197)258)165(281)220-116(29-20-68-210-191(201)202)161(277)229-126(156(200)272)81-105-39-49-111(254)50-40-105/h37-56,89,93-103,115-143,153-155,250-257H,17-36,57-88,90-92,195-196H2,1-16H3,(H2,197,258)(H2,198,259)(H2,199,260)(H2,200,272)(H,209,215)(H,214,296)(H,216,284)(H,217,285)(H,218,275)(H,219,261)(H,220,281)(H,221,286)(H,222,292)(H,223,276)(H,224,282)(H,225,297)(H,226,298)(H,227,302)(H,228,301)(H,229,277)(H,230,283)(H,231,289)(H,232,293)(H,233,295)(H,234,278)(H,235,290)(H,236,291)(H,237,279)(H,238,287)(H,239,288)(H,240,280)(H,241,273)(H,242,274)(H,243,294)(H,244,299)(H,245,300)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H4,201,202,210)(H4,203,204,211)(H4,205,206,212)(H4,207,208,213)/t99-,100-,101-,102-,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,153-,154-,155-/m0/s1

分子式: C₁₈₀H₂₇₉N₅₃O₅₄        分子量: 4049.55

IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid

SMILES: CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC=N3)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C6CCCN6C(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(C)N

InChIKey: AIYOBVCUSVSXOL-NYGOYQSZSA-N

InChI: InChI=1S/C176H272N52O54/c1-84(2)67-114(155(265)202-104(27-19-61-192-174(184)185)148(258)218-121(75-98-78-190-83-196-98)160(270)217-120(74-97-39-47-102(236)48-40-97)158(268)212-115(68-85(3)4)156(266)219-122(76-131(180)238)161(271)213-117(70-87(7)8)162(272)224-138(88(9)10)168(278)225-139(93(15)232)169(279)208-106(29-21-63-194-176(188)189)145(255)204-108(49-54-130(179)237)150(260)201-103(26-18-60-191-173(182)183)146(256)210-113(140(181)250)71-94-33-41-99(233)42-34-94)214-164(274)124(80-229)221-142(252)90(12)197-153(263)118(72-95-35-43-100(234)44-36-95)216-159(269)119(73-96-37-45-101(235)46-38-96)215-147(257)105(28-20-62-193-175(186)187)203-163(273)125(81-230)222-157(267)116(69-86(5)6)211-152(262)110(52-57-135(244)245)205-151(261)111(53-58-136(246)247)207-167(277)129-32-24-66-228(129)172(282)126(82-231)223-143(253)91(13)198-154(264)123(77-137(248)249)220-149(259)107(50-55-133(240)241)200-132(239)79-195-165(275)127-30-22-64-226(127)170(280)92(14)199-144(254)109(51-56-134(242)243)206-166(276)128-31-23-65-227(128)171(281)112(25-16-17-59-177)209-141(251)89(11)178/h33-48,78,83-93,103-129,138-139,229-236H,16-32,49-77,79-82,177-178H2,1-15H3,(H2,179,237)(H2,180,238)(H2,181,250)(H,190,196)(H,195,275)(H,197,263)(H,198,264)(H,199,254)(H,200,239)(H,201,260)(H,202,265)(H,203,273)(H,204,255)(H,205,261)(H,206,276)(H,207,277)(H,208,279)(H,209,251)(H,210,256)(H,211,262)(H,212,268)(H,213,271)(H,214,274)(H,215,257)(H,216,269)(H,217,270)(H,218,258)(H,219,266)(H,220,259)(H,221,252)(H,222,267)(H,223,253)(H,224,272)(H,225,278)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,138-,139-/m0/s1

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

分子式: C₁₈₉H₂₈₅N₅₅O₅₇S        分子量: 4271.68

IUPAC Name: [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-ylmethanone

SMILES: C(C)OC1=C(C=C2CCN([C@H](C2=C1)CCC3=CNC4=CC=C(C=C34)OC)C(=O)N5CCOCC5)OC

InChIKey: LDKWYCXARVLWDX-VWLOTQADSA-N

InChI: InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1

IUPAC Name: Methyl 4-(2-{N′-[(E)-[(5-Cyano-7-methyl-1H-indol-3-yl)methylidene]amino]carbamimidamido}ethyl)benzoate

SMILES: C(#N)c1cc2c(c[nH]c2c(c1)C)/C=N/NC(=N)NCCc1ccc(C(=O)OC)cc1

InChIKey: XIVYUSRYHWXGLX-UVHMKAGCSA-N

InChI: InChI=1S/C22H22N6O2/c1-14-9-16(11-23)10-19-18(12-26-20(14)19)13-27-28-22(24)25-8-7-15-3-5-17(6-4-15)21(29)30-2/h3-6,9-10,12-13,26H,7-8H2,1-2H3,(H3,24,25,28)/b27-13+

IUPAC Name: N-[4-(3-{[2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}-3-methylbutyl)phenyl]benzenesulfonamide

SMILES: CC(C)(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCC(O)COc1cc(NS(=O)(=O)C)c(O)cc1

InChIKey: CRHQDPKUNJKFEB-UHFFFAOYSA-N

InChI: InChI=1S/C27H35N3O7S2/c1-27(2,28-18-22(31)19-37-23-13-14-26(32)25(17-23)30-38(3,33)34)16-15-20-9-11-21(12-10-20)29-39(35,36)24-7-5-4-6-8-24/h4-14,17,22,28-32H,15-16,18-19H2,1-3H3

IUPAC Name: 2-(4-tert-butylphenoxy)cyclohexan-1-ol

SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2O

InChIKey: FTIXUILRMBSXNS-UHFFFAOYSA-N

InChI: InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3