小分子和化合物库
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1-甲氧基菜豆素CAS号: 65428-13-9分子式: C21H22O5 分子量: 354.396SMILES: CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=CC(=C4)O)OC)O)CInChIKey: YKTZRMXYANFKQR-YCRPNKLZSA-NInChI: 1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1
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互隔交链孢霉素IUPAC Name: (2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-oneSMILES: CC12CC(C(C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)OInChIKey: MMHTXEATDNFMMY-WBIUFABUSA-NInChI: 1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1
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N-乙酰基神经鞘氨醇分子式: C20H39NO3 分子量: 341.53IUPAC Name: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamideSMILES: CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)OInChIKey: BLTCBVOJNNKFKC-QUDYQQOWSA-NInChI: 1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1
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2,7-二羟基-4-甲氧基-9,10-二氢菲CAS号: 82344-82-9分子式: C15H14O3 分子量: 242.27SMILES: COC1=CC(=CC2=C1C3=C(CC2)C=C(C=C3)O)OInChIKey: OPPGAHUCKDKQJR-UHFFFAOYSA-NInChI: 1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3
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鹰嘴豆醇IUPAC Name: (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneSMILES: C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)OInChIKey: VRTGGIJPIYOHGT-LSDHHAIUSA-NInChI: 1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
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杨梅醇CAS号: 33606-81-4 Compound CID : 161779IUPAC Name: (9R)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triolSMILES: COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)OInChIKey: SBGBAZQAEOWGFT-OAHLLOKOSA-NInChI: 1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
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紫丹参甲素CAS号: 76843-23-7 Compound CID : 619402分子式: C19H18O4 分子量: 310.3IUPAC Name: 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dioneSMILES: CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)CInChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-NInChI: 1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
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JNJ-26481585CAS号: 875320-29-9 Compound CID : 11538455分子式: C21H26N6O2 分子量: 394.476IUPAC Name: N-hydroxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamideSMILES: CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NOInChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-NInChI: 1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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里查酮GCAS号: 152464-78-3 Compound CID : 5275227IUPAC Name: (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneSMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)CInChIKey: VBOYLFNGTSLAAZ-SFHVURJKSA-NInChI: 1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1
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