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2-[(1-PHENYLSULFONYL)-TRYPTOPHYL]-4-(TERT.-BUTOXYCARBONYL)-5-CYANO-7-KETO-1,2,5,6,7,8,9,10-OCTAHYDROISOQUINOLINE
SpectraBase Compound ID 4V35IZ6AZQq
InChI InChI=1S/C31H33N3O5S/c1-31(2,3)39-30(36)27-20-33(18-23-16-24(35)15-22(17-32)29(23)27)14-13-21-19-34(28-12-8-7-11-26(21)28)40(37,38)25-9-5-4-6-10-25/h4-12,19-20,22-23,29H,13-16,18H2,1-3H3/t22-,23+,29+/m0/s1
InChIKey XYAQYKZFVBPUNJ-QFWOEDSFSA-N
Mol Weight 559.7 g/mol
Molecular Formula C31H33N3O5S
Exact Mass 559.214092 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HCgEAjObzQw
Name 2-[(1-PHENYLSULFONYL)-TRYPTOPHYL]-4-(TERT.-BUTOXYCARBONYL)-5-CYANO-7-KETO-1,2,5,6,7,8,9,10-OCTAHYDROISOQUINOLINE
Compound Number 26
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H33N3O5S
InChI InChI=1S/C31H33N3O5S/c1-31(2,3)39-30(36)27-20-33(18-23-16-24(35)15-22(17-32)29(23)27)14-13-21-19-34(28-12-8-7-11-26(21)28)40(37,38)25-9-5-4-6-10-25/h4-12,19-20,22-23,29H,13-16,18H2,1-3H3/t22-,23+,29+/m0/s1
InChIKey XYAQYKZFVBPUNJ-QFWOEDSFSA-N
Literature Reference Author E.W.BAXTER,D.LABAREE,H.L.AMMON,P.S.MARIANO
Literature Reference Citation J.AM.CHEM.SOC.,112,7682(1990)
Literature Reference DOI 10.1021/ja00177a032
Molecular Weight 559.680 g/mol
Solvent CDCl3
Source File Reference UWSI1026