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Echinulin
SpectraBase Compound ID 3t2ORdIP3QK
InChI InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
InChIKey DIKMWTRJIZQJMY-CYFREDJKSA-N
Mol Weight 461.7 g/mol
Molecular Formula C29H39N3O2
Exact Mass 461.304228 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GV6j0Z6IHpg
Name (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CAS Registry Number 1859-87-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H39N3O2
InChI InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1
InChIKey DIKMWTRJIZQJMY-CYFREDJKSA-N
Molecular Weight 461.650 g/mol
SMILES [nH]1c2c(c(C[C@]3(C(N[C@@](C)(C(N3)=O)[H])=O)[H])c1C(C=C)(C)C)cc(cc2CC=C(C)C)CC=C(C)C
SPLASH splash10-001i-4369000000-bc53bb1389b46656e8dd
Source of Spectrum BS-4-25-0
Synonyms (3S,6S)-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methyl-piperazine-2,5-dione (3S,6S)-3-[[2-(1,1-dimethylallyl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methyl-piperazine-2,5-quinone 2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-, (3S,6S)- 3-((2-(1,1-dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-6-methyl-2,5-piperazinedione Echinulin Echinuline
Wiley ID 1390841