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中药名
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PUBCHEM_CID
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SMILES
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IUPAC_NAME
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MOLECULAR_FORMULAS
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MONOISOTOPIC_MASS
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来源拉丁名
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数据来源
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白芍
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3694932
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CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1
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10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
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C30H48O4
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472.35526001
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Paeonia lactiflora,Paeonia lactiflora var. trichocarpa
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中药天然产物大全
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当归,白芍,细辛
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3702506
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C1=CC(=CC=C1C(=O)[O-])[OH2+]
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4-oxoniobenzoate
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C7H6O3
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138.031694049
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Angelica sinensis,Paeonia lactiflora,Asarum heterotropoides,Asarum sieboldii,Asiasarum heterotropoides,Asiasarum sieboldii
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COCONUT
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当归
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3783514
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COc1ccc(cc1)C(=O)[O-]
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4-methoxybenzoate
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C8H7O3-
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151.039519081
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Angelica sinensis
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NPASS
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当归
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3801344
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C(CCCC(=O)[O-])CCCC(=O)[O-]
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nonanedioate
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C9H14O4-2
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186.08920892
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Angelica sinensis
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NPASS
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川芎
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3804259
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O=C1OC(O)C2=CC=CC=C12
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3-hydroxy-3~{H}-isobenzofuran-1-one
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C8H6O3
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150.031694049
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Ligusticum chuanxiong
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LOTUS
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白芍
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4398471
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C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
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1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
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C21H22O10
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434.12129689
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Paeonia lactiflora
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COCONUT
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当归
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4409936
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c1ccc(cc1)CC(=O)[O-]
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2-phenylacetate
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C8H7O2-
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135.044604462
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Angelica sinensis
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NPASS
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秦艽
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4430509
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CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
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6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
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C16H24O10
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376.13694696
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Gentiana crassicaulis,Gentiana tibetica,Gentiana straminea
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中药天然产物大全
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独活
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4479242
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C(CC(=NC1(CC1)O)O)C(C(=O)O)N
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2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
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C8H14N2O4
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202.09535693
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Angelica pubescens
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COCONUT
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白芍
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4486613
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C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
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1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
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C14H16O10
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344.0743467
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Paeonia lactiflora
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LOTUS
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