Chem
J-GLOBAL ID:200907086243510157
Nikkaji number:J9.713F
Spicatin【Guaianolide】
スピカチン【グアイアノリド】
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Substance type:
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
Molecular formula:
C27 H32 O10
Molecular formula furigana:
C27-H32-O10
Molecular weight:
516.543
InChI:
InChI=1S/C27H32O10/c1-6-16(10-28)25(31)33-11-17(7-2)26(32)36-19-9-27(12-34-27)22-18(35-15(5)29)8-13(3)20(22)23-21(19)14(4)24(30)37-23/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20+,21-,22-,23-,27+/m1/s1
InChI key:
KECRQSRAHLUNQU-ILTWLPKVSA-N
SMILES:
C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(=O)C)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Systematic name (3):
(2E)-2-ヒドロキシメチル-2-ブテン酸[(E)-2-[[[(3aR,6R)-7α-アセトキシ-3,3a,4,5,6aβ,7,9aβ,9bα-オクタヒドロ-9-メチル-3-メチレン-2-オキソスピロ[アズレノ[4,5-b]フラン-6(2H),2′-オキシラン]-4α-イル]オキシ]カルボニル]-2-ブテニル]
(2E)-3-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-(アセチルオキシ)-9-メチル-3-メチリデン-2-オキソ-3,3a,4,5,6a,7,9a,9b-オクタヒドロ-2H-スピロ[アズレノ[4,5-b]フラン-6,2'-オキシラン]-4-イルオキシ]-2-エチリデン-3-オキソプロピル (2E)-2-(ヒドロキシメチル)ブタ-2-エノアート
(2E)-3-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-(acetyloxy)-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yloxy]-2-ethylidene-3-oxopropyl (2E)-2-(hydroxymethyl)but-2-enoate
Other name (3):
スピカチン【グアイアノリド】
Spicatin【Guaianolide】
(2E)-2-Hydroxymethyl-2-butenoic acid [(E)-2-[[[(3aR,6R)-7α-acetoxy-3,3a,4,5,6aβ,7,9aβ,9bα-octahydro-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2′-oxiran]-4α-yl]oxy]carbonyl]-2-butenyl] ester
CAS registry number:
53142-46-4
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