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CAS No.	英文名/中文名/SMILES	分子式	分子量
-	4-[(1R)-1-[(7R,9E,11R,12R,13R,14S,15S,16R,17R,18S,19E,21E)-11-[[(3aR,4S,6S,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,17-trihydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid - C[C@@H]1[C@@H](/C=C/O[C@]2(C(=O)C3=C(O2)C(=C(C4=C3C(=O)C=C(C4=O)NC(=O)/C(=C/C=C/[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H]1OC(=O)C)C)O)C)O)[C@@H](C)OC(=O)C(C)(C)CC(=O)O)/C)O)C)C)O[C@@H]5C[C@H]6[C@@H]([C@@H](O5)C)OCO6	C₅₀H₆₃NO₁₉	982.0
120824-03-5	Withangulatin A - CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)OC(=O)C)C	C₃₀H₃₈O₈	526.6
-	1-Arachidonyl-2-eicosapentaenoyl-3-eicosadienoyl-glycerol - CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC	C₆₃H₁₀₈O₆	961.5
-	(1R,2R,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide - CC1=C(C=C(C=C1)NC(=O)[C@H]2[C@H]3C=C[C@]4([C@H]2C(=O)N([C@H]4C(=O)NC5CCCCC5)CC6=CC=CS6)O3)Cl	C₂₈H₃₀ClN₃O₄S	540.1
-	3-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one - CC1CCN(CC1)C(=O)CCC2=NN=C(NC2=O)CC3=CC4=C(C=C3)OCO4	C₂₀H₂₄N₄O₄	384.4
-	[3-Hydroxyazonoyl-5-(3-phenylpropylcarbamoyl)phenyl]azinic acid - C1=CC=C(C=C1)CCCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]	C₁₆H₁₅N₃O₅	329.31
-	12beta-hydroxy conidiogenone C - C[C@H]1C=CC(=O)[C@]2([C@@]13C[C@]4([C@@H](C[C@]([C@H]4[C@@H]3CC2)(C)CO)O)C)C	C₂₀H₃₀O₃	318.4
-	1'-[(2-methylpyrazol-3-yl)methyl]-N-(oxetan-3-yl)-1-oxo-2-propan-2-ylspiro[4H-isoquinoline-3,4'-piperidine]-4-carboxamide - CC(C)N1C(=O)C2=CC=CC=C2C(C13CCN(CC3)CC4=CC=NN4C)C(=O)NC5COC5	C₂₅H₃₃N₅O₃	451.6
-	1-Stearoyl-2-myristoleoyl-3-eicosapentaenoyl-glycerol - CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC	C₅₅H₉₄O₆	851.3
-	1-Palmitoleoyl-2-lignoceroyl-3-linoleoyl-glycerol - CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC	C₆₁H₁₁₂O₆	941.5