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(2S,8R,9S)-2-Bromo-9-propionyloxyruban-3-one

View entire compound with spectra: 1 MS (GC)

(2S,8R,9S)-2-Bromo-9-propionyloxyruban-3-one
SpectraBase Compound ID 87MaHg6Y2ee
InChI InChI=1S/C21H23BrN2O4/c1-3-18(25)28-20(17-10-12-7-9-24(17)21(22)19(12)26)14-6-8-23-16-5-4-13(27-2)11-15(14)16/h4-6,8,11-12,17,20-21H,3,7,9-10H2,1-2H3/t12-,17-,20-,21+/m0/s1
InChIKey BAKPBDPUFLHPKA-NTDJRVFHSA-N
Mol Weight 447.33 g/mol
Molecular Formula C21H23BrN2O4
Exact Mass 446.08412 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IQEe3Yd64gA
Name (2S,8R,9S)-2-Bromo-9-propionyloxyruban-3-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H23BrN2O4
InChI InChI=1S/C21H23BrN2O4/c1-3-18(25)28-20(17-10-12-7-9-24(17)21(22)19(12)26)14-6-8-23-16-5-4-13(27-2)11-15(14)16/h4-6,8,11-12,17,20-21H,3,7,9-10H2,1-2H3/t12-,17-,20-,21+/m0/s1
InChIKey BAKPBDPUFLHPKA-NTDJRVFHSA-N
Molecular Weight 447.329 g/mol
SMILES [C@]1(N2CC[C@@](C1)(C([C@@]2(Br)[H])=O)[H])([C@](c1c2c(ccc(c2)OC)ncc1)(OC(=O)CC)[H])[H]
SPLASH splash10-014r-0064900000-c56ee1444b23cb94055a
Source of Spectrum KC-0-804-2
Synonyms (S)-[(2R,6S)-6-bromo-5-oxo-1-azabicyclo[2.2.2]oct-2-yl](6-methoxy-4-quinolinyl)methyl propionate Propionic acid (S)-((2R,6S)-6-bromo-5-oxo-1-aza-bicyclo[2.2.2]oct-2-yl)-(6-methoxy-quinolin-4-yl)-methyl ester
Wiley ID 824905