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CAS No.	英文名/中文名/SMILES	分子式	分子量
-	(3alpha,5beta,7alpha,8xi,12alpha)-N-(3,4-dimethoxybenzyl)-3,7,12-trihydroxycholan-24-amide - C[C@H](CCC(=O)NCC1=CC(=C(C=C1)OC)OC)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C	C₃₃H₅₁NO₆	557.8
-	3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(7-methoxyquinolin-3-yl)propanamide - COC1=CC2=NC=C(C=C2C=C1)NC(=O)CC[C@H]3C(=O)NC4=CC=CC=C4C(=O)N3	C₂₂H₂₀N₄O₄	404.4
-	Methyl 2-[14-acetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]acetate - CC(=O)OC1C2CC34C(CCC5(C3CC(=O)OC5C6=COC=C6)C)C(C2(O4)O)(C(C1(C)C)CC(=O)OC)C	C₂₉H₃₈O₉	530.6
2497-02-1	N-Acetylhistidine - CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O	C₈H₁₁N₃O₃	197.19
-	17-(5-Ethyl-6-methylhept-6-en-2-yl)-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one - CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(C(=O)CCC4)C)O)C)C(=C)C	C₂₉H₄₆O₂	426.7
-	H-DL-Ser-Gly-DL-Phe-DL-Tyr-DL-Ala-DL-Asn-DL-Arg-DL-Tyr-NH2 - CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(CO)N	C₄₅H₆₁N₁₃O₁₂	976.0
-	(12aS)-2-cycloheptyl-6-[3-methoxy-4-(propan-2-yloxy)phenyl]-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione - CC(C)OC1=C(C=C(C=C1)C2C3=C(C[C@@H]4N2C(=O)CN(C4=O)C5CCCCCC5)C6=CC=CC=C6N3)OC	C₃₁H₃₇N₃O₄	515.6
-	ethyl 1-[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate - CCOC(=O)C1CCN(CC1)CC2=CC(=O)OC3=C2C=CC(=C3)OC	C₁₉H₂₃NO₅	345.4
-	9-(4-bromo-3-methylphenyl)-4-(4-methoxyphenyl)-9,10-dihydrochromeno[8,7-e][1,3]oxazin-2(8H)-one - CC1=C(C=CC(=C1)N2CC3=C(C=CC4=C3OC(=O)C=C4C5=CC=C(C=C5)OC)OC2)Br	C₂₅H₂₀BRNO₄	478.3
-	N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide - CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NCCC3=CNC4=C3C=C(C=C4)OC	C₂₅H₂₆N₂O₅	434.5