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绿原酸半水合物
Chlorogenic acid hemihydrate
半水合氯烯酸, EINECS 206-325-6, MFCD00003862, (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid,hydrate
CAS号: 6001-76-9
IUPAC名称: bis((1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid);hydrate
分子式: C32H38O19
分子量: 726.63300
InChI: InChI=1S/2C16H18O9.H2O/c2*17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;/h2*1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1H2/b2*4-2+;/t2*11-,12-,14-,16+;/m11./s1
InChIKey: KMUJVRDSAIKKTF-MTDLMOCGSA-N
SMILES: C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(O)C(=O)O.C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(O)C(=O)O.O
EINECS: -
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