Chem
J-GLOBAL ID：200907071066525150
Nikkaji number：J1.017.275F
(1S,1′S)-2,2′-[[(E)-1,8-Dioxo-4-octene-1,8-diyl]bis[oxy(3,1-propanediyl)]]bis[1-(3,4,5-trimethoxybenzyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium]
(1S,1′S)-2,2′-[[(E)-1,8-ジオキソ-4-オクテン-1,8-ジイル]ビス[オキシ(3,1-プロパンジイル)]]ビス[1-(3,4,5-トリメトキシベンジル)-2-メチル-6,7-ジメトキシ-1,2,3,4-テトラヒドロイソキノリニウム]
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C58H80[N+]2O14
Molecular formula furigana： C58-H80-N2-O14
Molecular weight： 1029.277
InChI：
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m0/s1
InChI key：
ILVYCEVXHALBSC-DRFBQWFMSA-N
SMILES：
COc1cc2CC[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC
Systematic name (3)：
- (1S,1′S)-2,2′-[[(E)-1,8-ジオキソ-4-オクテン-1,8-ジイル]ビス[オキシ(3,1-プロパンジイル)]]ビス[1-(3,4,5-トリメトキシベンジル)-2-メチル-6,7-ジメトキシ-1,2,3,4-テトラヒドロイソキノリニウム]
- (1S)-2-(3-{[(4E)-8-{3-[(1S)-6,7-ジメトキシ-2-メチル-1-[(3,4,5-トリメトキシフェニル)メチル]-1,2,3,4-テトラヒドロイソキノリン-2-イウム-2-イル]プロポキシ}-8-オキソオクタ-4-エノイル]オキシ}プロピル)-6,7-ジメトキシ-2-メチル-1-[(3,4,5-トリメトキシフェニル)メチル]-1,2,3,4-テトラヒドロイソキノリン-2-イウム
- (1S)-2-(3-{[(4E)-8-{3-[(1S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
- (1S,1′S)-2,2′-[[(E)-1,8-Dioxo-4-octene-1,8-diyl]bis[oxy(3,1-propanediyl)]]bis[1-(3,4,5-trimethoxybenzyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium]
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