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(6aR,9S,10aR)-6,6-dimethyl-3-({[(1s,3R,5S,7s)-adamantan-1-yl]amino}methyl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol

View entire compound with spectra: 1 MS (GC)

(6aR,9S,10aR)-6,6-dimethyl-3-({[(1s,3R,5S,7s)-adamantan-1-yl]amino}methyl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
SpectraBase Compound ID 6vn77MaH4n3
InChI InChI=1S/C26H37NO3/c1-25(2)21-4-3-19(28)10-20(21)24-22(29)8-18(9-23(24)30-25)14-27-26-11-15-5-16(12-26)7-17(6-15)13-26/h8-9,15-17,19-21,27-29H,3-7,10-14H2,1-2H3/t15?,16?,17?,19-,20+,21+,26?/m0/s1
InChIKey MZBYKKJKLXYZDG-YCIMXXCJSA-N
Mol Weight 411.6 g/mol
Molecular Formula C26H37NO3
Exact Mass 411.277344 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Bx6CXRKH8LK
Name (6aR,9S,10aR)-6,6-dimethyl-3-({[(1s,3R,5S,7s)-adamantan-1-yl]amino}methyl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H37NO3
InChI InChI=1S/C26H37NO3/c1-25(2)21-4-3-19(28)10-20(21)24-22(29)8-18(9-23(24)30-25)14-27-26-11-15-5-16(12-26)7-17(6-15)13-26/h8-9,15-17,19-21,27-29H,3-7,10-14H2,1-2H3/t15?,16?,17?,19-,20+,21+,26?/m0/s1
InChIKey MZBYKKJKLXYZDG-YCIMXXCJSA-N
Ionization Type EI
Literature Reference DOI 10.1021/jm100390h
Molecular Weight 411.586 g/mol
Optical Rotation [a]D23 = -86.2o (c = 0.0058, MeOH)
SMILES N(C12CC3CC(CC(C3)C1)C2)Cc1cc2OC([C@@]3(CC[C@@](C[C@]3(c2c(c1)O)[H])(O)[H])[H])(C)C
SPLASH splash10-0006-9100000000-b93d2729edc4ab9a0fa5
Source of Spectrum AF-53-SM14-13
Wiley ID 1846186