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AVARONE-B

View entire compound with spectra: 1 NMR, and 1 MS (GC)

AVARONE-B
SpectraBase Compound ID 3tveUCJXZJA
InChI InChI=1S/C21H28O4/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-18(24)15(22)10-16(23)19(14)25/h6,10,13,17,22,25H,5,7-9,11H2,1-4H3/t13-,17+,20+,21+/m0/s1
InChIKey VANVRUQTXGDQDJ-NUATZEMDSA-N
Mol Weight 344.45 g/mol
Molecular Formula C21H28O4
Exact Mass 344.198759 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4Rh8FD5dPDc
Name 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-bis(oxidanyl)cyclohexa-2,5-diene-1,4-dione
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Formula C21H28O4
InChI InChI=1S/C21H28O4/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-18(24)15(22)10-16(23)19(14)25/h6,10,13,17,22,25H,5,7-9,11H2,1-4H3/t13-,17+,20+,21+/m0/s1
InChIKey VANVRUQTXGDQDJ-NUATZEMDSA-N
Molecular Weight 344.451 g/mol
SMILES OC=1C(C(=C(C(C1)=O)O)C[C@]1([C@]2([C@](C(C)=CCC2)(C)CC[C@@]1(C)[H])[H])C)=O
SPLASH splash10-0006-2900000000-9b514ca20af1a819bba0
Source of Spectrum X4-23-659-0
Synonyms 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxy-1,4-benzoquinone 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxy-p-benzoquinone 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
Wiley ID 1586063