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#5;(R,R,R)-2-(2-[3-[3-(2-CARBOBENZYLOXY-AMINOPROPIONYLCARBOXY)-INDOL-6-YL]-5-IODO-4-METHOXYPHENYL]-2-METHOXYCARBONYLMETHYLAMINO)-2-(3,5-DICHLORO-4-METHOXYPHENY
SpectraBase Compound ID w3MUL0CxAM
InChI InChI=1S/C38H35Cl2IN4O9.C2HF3O2/c1-51-33-25(11-22(14-28(33)41)32(37(49)53-3)45-35(46)31(42)21-12-26(39)34(52-2)27(40)13-21)20-9-10-24-23(17-43-29(24)15-20)16-30(36(47)48)44-38(50)54-18-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-15,17,30-32,43H,16,18,42H2,1-3H3,(H,44,50)(H,45,46)(H,47,48);(H,6,7)/t30-,31-,32+;/m1./s1
InChIKey LSSDRGOECBZPDZ-REWMPJQUSA-N
Mol Weight 1003.6 g/mol
Molecular Formula C40H36Cl2F3IN4O11
Exact Mass 1002.075443 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KP6rWvAZdiO
Name #5;(R,R,R)-2-(2-[3-[3-(2-CARBOBENZYLOXY-AMINOPROPIONYLCARBOXY)-INDOL-6-YL]-5-IODO-4-METHOXYPHENYL]-2-METHOXYCARBONYLMETHYLAMINO)-2-(3,5-DICHLORO-4-METHOXYPHENY
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C40H36Cl2F3IN4O11
InChI InChI=1S/C38H35Cl2IN4O9.C2HF3O2/c1-51-33-25(11-22(14-28(33)41)32(37(49)53-3)45-35(46)31(42)21-12-26(39)34(52-2)27(40)13-21)20-9-10-24-23(17-43-29(24)15-20)16-30(36(47)48)44-38(50)54-18-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-15,17,30-32,43H,16,18,42H2,1-3H3,(H,44,50)(H,45,46)(H,47,48);(H,6,7)/t30-,31-,32+;/m1./s1
InChIKey LSSDRGOECBZPDZ-REWMPJQUSA-N
Literature Reference Author Y.YAMADA,A.AKIBA,S.ARIMA,C.OKADA,K.YOSHIDA,F.ITOU,T.KAI,T.SA TOU,K.TAKEDA,Y.HARIG
Literature Reference Citation CHEM.PHARM.BULL.,53,1277(2005)
Literature Reference DOI 10.1248/cpb.53.1277
Molecular Weight 1003.552 g/mol
Sample ID 33341
Solvent CD3OD