Chem
J-GLOBAL ID：200907054549193946   Nikkaji number：J20.233I

Allocyathin B2

アロシアチンB2
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： C20H28O2
Molecular formula furigana： C20-H28-O2
Molecular weight： 300.442
InChI： InChI=1S/C20H28O2/c1-13(2)15-7-8-19(3)9-10-20(4)16(18(15)19)6-5-14(12-21)11-17(20)22/h5-6,12-13,17,22H,7-11H2,1-4H3/t17-,19+,20+/m0/s1
InChI key： OJMVUIQFSYRFTF-DFQSSKMNSA-N
SMILES： CC(C)C1=C2C3=CC=C(C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1)C=O
Systematic name  (4)：
  • (3aR)-2,3,3a,4,5,5a,6,7-オクタヒドロ-6β-ヒドロキシ-3aβ,5aα-ジメチル-1-イソプロピルシクロヘプタ[e]インデン-8-カルボアルデヒド
  • (3aR)-1-イソプロピル-3aβ,5aα-ジメチル-6β-ヒドロキシ-2,3,3a,4,5,5a,6,7-オクタヒドロシクロヘプタ[e]インデン-8-カルボアルデヒド
  • (3aR,5aR,6S)-6-ヒドロキシ-3a,5a-ジメチル-1-(プロパン-2-イル)-2H,3H,3aH,4H,5H,5aH,6H,7H-シクロヘプタ[e]インデン-8-カルバルデヒド
  • (3aR,5aR,6S)-6-hydroxy-3a,5a-dimethyl-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde
Other name (10)：
  • アロシアチンB2
  • Allocyathin B2
  • (3aR)-2,3,3a,4,5,5a,6,7-Octahydro-6β-hydroxy-3aβ,5aα-dimethyl-1-isopropylcyclohept[e]indene-8-carbaldehyde
  • (3aR)-1-Isopropyl-3aβ,5aα-dimethyl-6β-hydroxy-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde
  • (+)-アロシアチンB2
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CAS registry number： 70117-00-9
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