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Thaligrisine

View entire compound with spectra: 1 MS (GC)

Thaligrisine
SpectraBase Compound ID 3yT31j6hJHb
InChI InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m0/s1
InChIKey ZKGBUDJODLZAHS-IOWSJCHKSA-N
Mol Weight 610.8 g/mol
Molecular Formula C37H42N2O6
Exact Mass 610.304287 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Hrjn6FUpgCT
Name Thaligrisine
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C37H42N2O6
InChI InChI=1S/C37H42N2O6/c1-38-14-12-25-19-35(43-4)32(40)21-28(25)30(38)16-23-6-9-27(10-7-23)45-37-18-24(8-11-34(37)42-3)17-31-29-22-33(41)36(44-5)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m0/s1
InChIKey ZKGBUDJODLZAHS-IOWSJCHKSA-N
Molecular Weight 610.751 g/mol
SMILES Oc1c(cc2c([C@@](Cc3cc(Oc4ccc(C[C@]5(c6cc(c(cc6CCN5C)OC)O)[H])cc4)c(cc3)OC)(N(CC2)C)[H])c1)OC
SPLASH splash10-0006-0900000000-75c766ab2f487c204cbe
Source of Spectrum X2-50-555-252
Synonyms (1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (1S)-6-methoxy-1-[[4-[2-methoxy-5-[[(1R)-6-methoxy-2-methyl-7-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Wiley ID 1602326