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(6aR,9S,10aR)-6,6-dimethyl-3-({[(1r,3r,5r,7r)-adamantan-2-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-({[(1r,3r,5r,7r)-adamantan-2-yl]amino}methyl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,9-diol
SpectraBase Compound ID EGA13lF4SLw
InChI InChI=1S/C26H37NO3/c1-26(2)21-4-3-19(28)12-20(21)24-22(29)10-16(11-23(24)30-26)13-27-25-17-6-14-5-15(8-17)9-18(25)7-14/h10-11,14-15,17-21,25,27-29H,3-9,12-13H2,1-2H3/t14-,15+,17-,18+,19-,20+,21+,25?/m0/s1
InChIKey RRWRCWRSJLFICX-CDLPFBSZSA-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 JUfkxrOwBoD
Name (6aR,9S,10aR)-6,6-dimethyl-3-({[(1r,3r,5r,7r)-adamantan-2-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/c1-26(2)21-4-3-19(28)12-20(21)24-22(29)10-16(11-23(24)30-26)13-27-25-17-6-14-5-15(8-17)9-18(25)7-14/h10-11,14-15,17-21,25,27-29H,3-9,12-13H2,1-2H3/t14-,15+,17-,18+,19-,20+,21+,25?/m0/s1
InChIKey RRWRCWRSJLFICX-CDLPFBSZSA-N
Ionization Type EI
Literature Reference DOI 10.1021/jm100390h
Molecular Weight 411.586 g/mol
Optical Rotation [a]D23 = -83.9o (c = 0.0056, MeOH)
SMILES N(C1[C@]2(C[C@]3(C[C@@]1(C[C@](C3)(C2)[H])[H])[H])[H])Cc1cc2OC([C@@]3(CC[C@@](C[C@]3(c2c(c1)O)[H])(O)[H])[H])(C)C
SPLASH splash10-0udi-1930000000-182df9f9125545322810
Source of Spectrum AF-53-SM15-15
Wiley ID 1846188