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雷帕霉素CAS号 : 53123-88-9 Compound CID : 5284616分子式: C51H79NO13 分子量: 914.172IUPAC 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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维鲁司特CAS号 : 120443-16-5 Compound CID : 6509849分子式: C26H27ClN2O3S2 分子量: 515.09IUPAC Name: 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acidSMILES: CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)OInChIKey: AXUZQJFHDNNPFG-LHAVAQOQSA-NInChI: InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1
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六聚[μ-(2-氨基-1,4-苯二甲酸)][四-μ-羟基-八-μ-羰基八钛],NH2-MIL-125(Ti)CAS号 : 1309760-94-8 Compound CID : 154703048分子式: C48H34N6O36Ti8 分子量: 1653.74IUPAC Name: 2-aminoterephthalate;oxygen(2-);titanium(4+);tetrahydroxideSMILES: C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]InChIKey: JMUQHBVQFASBBK-UHFFFAOYSA-AInChI: InChI=1S/6C8H7NO4.4H2O.8O.8Ti/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;;;;;;;/h6*1-3H,9H2,(H,10,11)(H,12,13);4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;8*-2;8*+4/p-16
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他替瑞林CAS号 : 103300-74-9 Compound CID : 114750分子式: C17H23N7O5 分子量: 405.41IUPAC Name: (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamideSMILES: CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NInChIKey: LQZAIAZUDWIVPM-SRVKXCTJSA-NInChI: InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1
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BAY-u 9773CAS号 : 154978-38-8 Compound CID : 5311015分子式: C27H36O5S 分子量: 472.64IUPAC Name: 4-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acidSMILES: CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)OInChIKey: PKJINWOACFYDQN-RBVMPENBSA-NInChI: InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1
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只作为测试产品中文页面-(易制毒)CAS号 : CAS1111111-111-1 Compound CID : 887分子式: Code Formula 分子量: Molecular Weight英文页面1IUPAC Name: IUPAC Name英文页面1SMILES: Canonical SMILES英文页面1InChIKey: InChi Key英文页面1InChI: INCHI英文页面1
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蕈青霉素CAS号 : 57186-25-1 Compound CID : 105008分子式: C27H33NO4 分子量: 435.56IUPAC Name: (1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-oneSMILES: CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)OInChIKey: ACNHBCIZLNNLRS-UBGQALKQSA-NInChI: InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
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罗氟普拉姆CAS号 : 1093412-18-0 Compound CID : 25147798分子式: C16H20F2O4 分子量: 314.32IUPAC Name: 1-[4-(difluoromethoxy)-3-(oxolan-3-yloxy)phenyl]-3-methylbutan-1-oneSMILES: CC(C)CC(=O)C1=CC(=C(C=C1)OC(F)F)OC2CCOC2InChIKey: IXURVUHDDXFYDR-UHFFFAOYSA-NInChI: InChI=1S/C16H20F2O4/c1-10(2)7-13(19)11-3-4-14(22-16(17)18)15(8-11)21-12-5-6-20-9-12/h3-4,8,10,12,16H,5-7,9H2,1-2H3
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