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[RU-((R)-BINAP)-(MECN)-(OC(H)(CO2CH3))-(C(CH3)(2)(CO2CH3))]-(BF4);MAJOR-ISOMER

Compound with spectra: 2 NMR

[RU-((R)-BINAP)-(MECN)-(OC(H)(CO2CH3))-(C(CH3)(2)(CO2CH3))]-(BF4);MAJOR-ISOMER
SpectraBase Compound ID FaqDTit6ICE
InChI InChI=1S/C44H32P2.C8H13O5.C2H3N.BF4.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-8(2,7(11)13-4)5(9)6(10)12-3;1-2-3;2-1(3,4)5;/h1-32H;5H,1-4H3;1H3;;/q;-1;;-1;/p+2/t;5-;;;/m.0.../s1
InChIKey HOUFTIAOXCNSPX-HSQVSSIKSA-P
Mol Weight 1042.8 g/mol
Molecular Formula C54H50BF4NO5P2Ru
Exact Mass 1043.223681 g/mol
Parent InChIKey WNLVQFHLCJRIAY-NXAOXGSFSA-P
Enantiomer InChIKey HOUFTIAOXCNSPX-QWDPUZEJSA-P
Racemate InChIKey HOUFTIAOXCNSPX-UHFFFAOYSA-P

View Spectrum of [RU-((R)-BINAP)-(MECN)-(OC(H)(CO2CH3))-(C(CH3)(2)(CO2CH3))]-(BF4);MAJOR-ISOMER

31P NMR Spectrum
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent ACETONE-D6

View Spectrum of [RU-((R)-BINAP)-(MECN)-(OC(H)(CO2CH3))-(C(CH3)(2)(CO2CH3))]-(BF4);MAJOR-ISOMER

13C NMR Spectrum
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Solvent ACETONE-D6
[RU-((R)-BINAP)-(MECN)-(OC(H)(CO2CH3))-(C(CH3)(2)(CO2CH3))]-(BF4);MINOR-ISOMER
{(4a,5,6,7,7a-.eta.)-4-(2",2"-Dimethyl-1",3"-dioxolan-4"-yl)-3a,5,8,8a-tetrahydro-2,2-dimethyl-4H-indeno[5,6-d]-1,3-dioxol-5-yl}-{(4',5',6',7',7a'-.eta.)-5'-(chloromercurio)-4'-(2"',2"'-dimethyl-1'",3'"-dioxolan-4"'-yl}-3a',5',8',8a'-tetrahydro-2',2'-dimethyl-4H-indeno5,6-d]-1',3'-dioxol-5'-yl}- iron (II)
Dispiro[piperidine-4,2'-[7,14,24,31]tetraoxapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta[3,5,15,17,20,22,32,34,35,37,39,41]dodecaen e-19',4''-piperidine], 1,1''-diacetyl-5',33'-dibromo-16',22',36',37',40',41'-hexamethyl-
(2S,5S*,7S*,9S,1-S,12R,13Z,15R)-2-[(2R,5R,6S)-5-Benzyloxy-5-ethyl-6-methyltetrahydropyran-2-yl]-9-[(R)-1-ethyl-2-oxobutyl]-15-(4-methoxybenzyloxy)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.3.5]pentadec-13-ene
2-Propenoic acid, 3-phenyl-, 1,1a,1b,1c,2a,3,3a,4,6a,6b,7,8-dodecahydro-3a,6b-dihydroxy-1,1,5,7-tetramethyl-4-oxo-2a-[[(1-oxo-3-phenyl-2-propenyl)oxy]methyl]-8aH-cyclopropa[5',6']benz[1',2':7,8]az uleno[5,6-b]oxirene-8,8a-diyl ester, [1aR-(1a.alpha.,1b.beta.,1c.beta.,2a.beta.,3a.beta.,6a.alpha.,6b.alpha.,7.alpha.,8.beta.,8a.alpha.)]-
Spiro[cyclopropane-1,3'(4'H)-[4a,1](epoxymethano)[7,9a]methanobenz[a]azulene]-10'-carboxylic acid, decahydro-2'-hydroxy-1'-methyl-8'-methylene-13'-oxo-, [1'S-(1'.alpha.,2'.beta.,4'a.alpha.,4'b.beta.,7'.alpha.,9'a.alpha.,10'.beta.,10'a.beta.)]-
Oxireno[5',6']benzo[1',2':4,5]cyclodeca[1,2-b]furan-10(2H)-one, 3,4,5-tris(acetyloxy)-1a,3,3a,4,5,6,8a,12,12a,12b-decahydro-3a,7,11,12b-tetramethyl-, (1aR*,3R*,3aS*,4S*,5R*,7Z,8aR*,12aS*,12bS*)-
2,2':5',2'':5'',2''':5''',2'''':5'''',2''''':5''''',2'''''':5'''''',2''''''':5''''''',2'''''''':5'''''''',2''''''''':5''''''''',2'''''''''':5'''''''''',2''''''''''':5''''''''''',2'''''''''''':5'''''''''''',2''''''''''''':5''''''''''''',2'''''''''''''':5'''''''''''''',2'''''''''''''''-Hexadeci-1H-pyrrole, 1,1',1'',1''',1'''',1''''',1'''''',1''''''',1'''''''',1''''''''',1'''''''''',1''''''''''',1'''''''''''',1''''''''''''',1'''''''''''''',1'''''''''''''''-hexadecamethyl-
Benzo[4,5]cyclodeca[1,2-b]furan-2,11(1H,3aH)-dione, 8,13-bis(acetyloxy)-4-chloro-4,5,8,8a,9,10,12,12a,13,13a-decahydro-13a-hydroxy-1,8a,12-trimethyl-5-methylene-, [1R-(1R*,3aR*,4S*,6Z,8S*,8aS*,12R*,12aS*,13S*,13aR*)]-
Chromium, [.mu.-[[2,6-bis(trifluoromethyl)phenyl]diphosphenyl-P1:P1]]pentacarbonyl[dicarbonyl[(1,2,3,4,5-.eta.)-1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl]iron]-, stereoisomer
Methyl 2.beta.-(2'-(m-isopropyl-phenyl)ethyl)-1.beta.,3.alpha.-dimethyl-cyclohexanecarboxylate (so name and structure in Anderson & Botto) but MS (intense fragement at m/z = 187) and RT suggest 2.alpha.-epimer instead, with Reg. No. 19556-80-0? a methyl seco-dehydro-abietate
Title Journal or Book Year
The First Complete Identification of a Diastereomeric Catalyst−Substrate (Alkoxide) Species in an Enantioselective Ketone Hydrogenation. Mechanistic Investigations Journal of the American Chemical Society 2002
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