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小分子和化合物库
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Hispidulin 7-葡萄糖醛酸苷CAS号: 31105-76-7分子式: C22H20O12 分子量: 476.39IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acidSMILES: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)OInChIKey: GVEZRDBRYNJUDQ-QSUZLTIMSA-NInChI: 1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1
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Kaempferol 3-rutinoside 4′-glucosideCAS号: 89439-58-7分子式: C33H40O20 分子量: 756.66IUPAC Name: See more
SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)OInChIKey: FYJOVKRHRUYSLY-QDSFYBSMSA-NInChI: See more -
Mussaendoside SCAS号: 165198-41-4分子量: 810.96SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H](CC[C@]2(C3CC[C@@]4(C2CC=C5[C@]4(CC[C@@]6([C@]5([C@H]([C@@H](CC6)C)C)[H])C(O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)=O)C(O)=O)C)C)C3(C)CInChIKey: LDCLXZSKVDYDBF-NCWMSNPISA-NInChI: See more
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NK-A 17E-233ICAS号: 115103-30-5分子式: C15H16O5 分子量: 276.28IUPAC Name: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diolSMILES: CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2C)OC)O)O)OInChIKey: JGXPRDVSWGDODG-UHFFFAOYSA-NInChI: 1S/C15H16O5/c1-8-4-11(16)14(18)13(5-8)20-15-9(2)6-10(19-3)7-12(15)17/h4-7,16-18H,1-3H3
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Olivil 4'-O-β-D-吡喃葡萄糖苷CAS号: 56440-73-4分子式: C26H34O12 分子量: 538.54IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OInChIKey: OXHVZEZYYQQCRJ-ZLNFVOGTSA-NInChI: See more
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Proferrioxamine-D2CAS号: 126988-91-8 Compound CID : 14671620分子式: C26H46N6O9 分子量: 586.68IUPAC Name: 1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexoneSMILES: C1CCNC(=O)CCC(=O)N(CCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)OInChIKey: SXTGVXKFOVZYIK-UHFFFAOYSA-NInChI: 1S/C26H46N6O9/c33-21-9-12-24(36)30(39)18-6-2-4-16-28-22(34)10-14-26(38)32(41)20-8-5-17-29-23(35)11-13-25(37)31(40)19-7-1-3-15-27-21/h39-41H,1-20H2,(H,27,33)(H,28,34)(H,29,35)
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α-Santal-10烯12-油酸CAS号: 74642-79-8 Compound CID : 25837663分子式: C15H22O2 分子量: 234.33IUPAC Name: (E)-5-[(1R,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enoic acidSMILES: CC(=CCCC1(C2CC3C1(C3C2)C)C)C(=O)OInChIKey: NZSCHTYUGUVLHG-YZHDLEJUSA-NInChI: 1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+/t10?,11-,12+,14-,15?/m1/s1
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鸡蛋花甙分子式: C21H26O12 分子量: 470.42IUPAC Name: methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylateSMILES: CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OInChIKey: AOPMSFXOYJXDNJ-IRFSQMTFSA-NInChI: 1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
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二醇CAS号: 53043-28-0分子式: C12H12O5 分子量: 236.22IUPAC Name: (7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehydeSMILES: CC1=CC2=C(C(=O)C(C(C2=CO1)O)(C)O)C=OInChIKey: QVMUHZHZYCDMAI-RYUDHWBXSA-NInChI: 1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1
