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(1R,4S)-4-(3,4-Dichlorophenyl)-N-((S)-1-(3-fluoro-4-methoxyphenyl)butan-2-yl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

View entire compound with spectra: 1 MS (GC)

(1R,4S)-4-(3,4-Dichlorophenyl)-N-((S)-1-(3-fluoro-4-methoxyphenyl)butan-2-yl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SpectraBase Compound ID CNvUDmYtytj
InChI InChI=1S/C28H30Cl2FNO/c1-4-20(15-18-9-14-28(33-3)26(31)16-18)32(2)27-13-11-21(22-7-5-6-8-23(22)27)19-10-12-24(29)25(30)17-19/h5-10,12,14,16-17,20-21,27H,4,11,13,15H2,1-3H3/t20-,21-,27+/m0/s1
InChIKey QWLQFFBBZIDLSV-NOMHHCBYSA-N
Mol Weight 486.46 g/mol
Molecular Formula C28H30Cl2FNO
Exact Mass 485.168848 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GLb2uGLPew
Name (1R,4S)-4-(3,4-Dichlorophenyl)-N-((S)-1-(3-fluoro-4-methoxyphenyl)butan-2-yl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H30Cl2FNO
InChI InChI=1S/C28H30Cl2FNO/c1-4-20(15-18-9-14-28(33-3)26(31)16-18)32(2)27-13-11-21(22-7-5-6-8-23(22)27)19-10-12-24(29)25(30)17-19/h5-10,12,14,16-17,20-21,27H,4,11,13,15H2,1-3H3/t20-,21-,27+/m0/s1
InChIKey QWLQFFBBZIDLSV-NOMHHCBYSA-N
Instrument Name Finnigan MAT 95Q
Ionization Type EI
Literature Reference DOI 10.1002/anie.202304445
Molecular Weight 486.458 g/mol
Optical Rotation [a]D20 = 49.8 (c = 0.4, CHCl3)
Quality 59
Reported Formula C28H30Cl2FNO
SMILES [C@@](N(C)[C@@]1(CC[C@](C2=C1C=CC=C2)(C1=CC=C(C(=C1)Cl)Cl)[H])[H])(CC)(CC1=CC(=C(C=C1)OC)F)[H]
SPLASH splash10-00dj-9334000000-af4290341047ea30f9ab
Sample Comments 84% ee, dr = 92:8
Source of Spectrum ACI-62-SM53-1aj (DOI: 10.1002/anie.202304445)
Wiley ID 1911119