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雷帕霉素CAS号 : 53123-88-9分子式: C51H79NO13 分子量: 914.19IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneSMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OCInChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-NInChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
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反-玉米素分子式: C10H13N5O 分子量: 219.24IUPAC Name: (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-olSMILES: CC(=CCNC1=NC=NC2=C1NC=N2)COInChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-NInChI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
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1,3-二环己基咪唑四氟硼酸盐CAS号 : 286014-38-8 Compound CID : 16218169分子式: C15H25BF4N2 分子量: 320.18IUPAC Name: 1,3-dicyclohexylimidazol-1-ium;tetrafluoroborateSMILES: [B-](F)(F)(F)F.C1CCC(CC1)N2C=C[N+](=C2)C3CCCCC3InChIKey: CQHXJIHJFMBBQA-UHFFFAOYSA-NInChI: InChI=1S/C15H25N2.BF4/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;2-1(3,4)5/h11-15H,1-10H2;/q+1;-1
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6,7-二氢-2-五氟苯基-5H-吡咯并[2,1-c][1,2,4]三唑鎓四氟硼酸盐CAS号 : 862095-91-8 Compound CID : 11152694分子式: C11H7BF9N3 分子量: 362.99IUPAC Name: 2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;tetrafluoroborateSMILES: [B-](F)(F)(F)F.C1CC2=NN(C=[N+]2C1)C3=C(C(=C(C(=C3F)F)F)F)FInChIKey: KIWCIWCCQVTPOY-UHFFFAOYSA-NInChI: InChI=1S/C11H7F5N3.BF4/c12-6-7(13)9(15)11(10(16)8(6)14)19-4-18-3-1-2-5(18)17-19;2-1(3,4)5/h4H,1-3H2;/q+1;-1
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3,6-二(2-吡啶基)-1,2,4,5-四嗪分子式: C12H8N6 分子量: 236.24IUPAC Name: 3,6-dipyridin-2-yl-1,2,4,5-tetrazineSMILES: C1=CC=NC(=C1)C2=NN=C(N=N2)C3=CC=CC=N3InChIKey: JFBIRMIEJBPDTQ-UHFFFAOYSA-NInChI: InChI=1S/C12H8N6/c1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10/h1-8H
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4-硝基苯重氮四氟硼酸盐分子式: C6H4BF4N3O2 分子量: 236.92IUPAC Name: 4-nitrobenzenediazonium;tetrafluoroborateSMILES: [B-](F)(F)(F)F.C1=CC(=CC=C1[N+]#N)[N+](=O)[O-]InChIKey: AFULQCYCQAHYIP-UHFFFAOYSA-NInChI: InChI=1S/C6H4N3O2.BF4/c7-8-5-1-3-6(4-2-5)9(10)11;2-1(3,4)5/h1-4H;/q+1;-1
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2-(9-氧呫吨-2-基)丙酸1,5,7-三氮双环[4.4.0]癸-5-烯盐CAS号 : 1346753-09-0 Compound CID : 91658994分子式: C23H25N3O4 分子量: 407.47IUPAC Name: 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;2-(9-oxoxanthen-2-yl)propanoic acidSMILES: CC(C1=CC2=C(C=C1)OC3=CC=CC=C3C2=O)C(=O)O.C1CNC2=NCCCN2C1InChIKey: NHCZYSDZAMNWGB-UHFFFAOYSA-NInChI: InChI=1S/C16H12O4.C7H13N3/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-14;1-3-8-7-9-4-2-6-10(7)5-1/h2-9H,1H3,(H,18,19);1-6H2,(H,8,9)
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N,N'-二([1,1'-联苯]-2-基)草酰胺CAS号 : 21022-17-3 Compound CID : 333906分子式: C26H20N2O2 分子量: 392.46IUPAC Name: N,N'-bis(2-phenylphenyl)oxamideSMILES: C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C(=O)NC3=CC=CC=C3C4=CC=CC=C4InChIKey: VKRWRNVGVPSVLA-UHFFFAOYSA-NInChI: InChI=1S/C26H20N2O2/c29-25(27-23-17-9-7-15-21(23)19-11-3-1-4-12-19)26(30)28-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)
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2-(9-氧代占吨-2-基)丙酸1,8-二氮杂二环[5.4.0]十一-7-烯盐CAS号 : 1346753-05-6 Compound CID : 134128890分子式: C25H28N2O4 分子量: 420.51IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2-(9-oxoxanthen-2-yl)propanoic acidSMILES: CC(C1=CC2=C(C=C1)OC3=CC=CC=C3C2=O)C(=O)O.C1CCC2=NCCCN2CC1InChIKey: ZLFMLTKPDRGWFB-UHFFFAOYSA-NInChI: InChI=1S/C16H12O4.C9H16N2/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-14;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-9H,1H3,(H,18,19);1-8H2
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2-(4-氯苯基)苯并咪唑分子式: C13H9ClN2 分子量: 228.68IUPAC Name: 2-(4-chlorophenyl)-1H-benzimidazoleSMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)ClInChIKey: PTXUJRTVWRYYTE-UHFFFAOYSA-NInChI: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
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D-(+)-新蝶呤分子式: C9H11N5O4 分子量: 253.21IUPAC Name: 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-oneSMILES: C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)OInChIKey: BMQYVXCPAOLZOK-XINAWCOVSA-NInChI: InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1