58546-55-7
SCHISANTHERIN B
1Identification
【Name】
SCHISANTHERIN B
【CAS】
【MDL】
MFCD08460221
【中文同义词】
【EnglishSynonyms】
(5S,6S,7S)-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYL-5,6,7,8-TETRAHYDROBENZO[3',4']CYCLOOCTA[1',2':4,5]BENZO[1,2-D][1
2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,13A-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-
2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,8-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER
【pro_formula】
C28 H34 O9
【pro_molWeight】
514.568
【Inchi】
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9-12,15,20,26,30H,13H2,1-8H3/b14-9-,16-10-/t15-,20-,26-,28-/m0/s1
【InChIKey】
InChIKey=XDVOVYYAPHHHBE-YGIMCSHQSA-N
【SMILES】
C/C=C(/C)\C(=O)O[C@H]1c2cc(c(c(c2[C@@H]3/C(=C\[C@@H]([C@]1(C)O)C)/C=C4C(=C3OC)OCO4)OC)OC)OC
【MOL File】
2ChemicalProperties
【ComputedProperties】
pro_donors:1
pro_acceptors:9
XLogP3:2.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
SCHISANTHERIN B.cml