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#22;(R,R,R)-2-[3-(3-[N-[2-(3,5-DICHLORO-4-METHOXYPHENYL)-ACETYLCARBOXYL]-2-CARBOBENZYLOXYAMINOPROPIONYLAMINO]-INDOL-7-YL)-5-IODO-4-METHOXYPHENYL]-2-METHOXYCARB
SpectraBase Compound ID 11qb9IOQnwy
InChI InChI=1S/2C38H35Cl2IN4O9.2C2HF3O2/c2*1-51-33-25(12-20(15-28(33)41)30(42)37(49)53-3)24-11-7-10-23-22(17-43-32(23)24)16-29(44-38(50)54-18-19-8-5-4-6-9-19)35(46)45-31(36(47)48)21-13-26(39)34(52-2)27(40)14-21;2*3-2(4,5)1(6)7/h2*4-15,17,29-31,43H,16,18,42H2,1-3H3,(H,44,50)(H,45,46)(H,47,48);2*(H,6,7)/t2*29-,30+,31-;;/m00../s1
InChIKey NSANBFVZGXAHSH-NKEITLPPSA-N
Mol Weight 2007.101 g/mol
Molecular Formula C80H72Cl4F6I2N8O22
Exact Mass 2004.150886 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID afM4thqdUC
Name #22;(R,R,R)-2-[3-(3-[N-[2-(3,5-DICHLORO-4-METHOXYPHENYL)-ACETYLCARBOXYL]-2-CARBOBENZYLOXYAMINOPROPIONYLAMINO]-INDOL-7-YL)-5-IODO-4-METHOXYPHENYL]-2-METHOXYCARB
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C80H72Cl4F6I2N8O22
InChI InChI=1S/2C38H35Cl2IN4O9.2C2HF3O2/c2*1-51-33-25(12-20(15-28(33)41)30(42)37(49)53-3)24-11-7-10-23-22(17-43-32(23)24)16-29(44-38(50)54-18-19-8-5-4-6-9-19)35(46)45-31(36(47)48)21-13-26(39)34(52-2)27(40)14-21;2*3-2(4,5)1(6)7/h2*4-15,17,29-31,43H,16,18,42H2,1-3H3,(H,44,50)(H,45,46)(H,47,48);2*(H,6,7)/t2*29-,30+,31-;;/m00../s1
InChIKey NSANBFVZGXAHSH-NKEITLPPSA-N
Literature Reference Author Y.YAMADA,S.ARIMA,C.OKADA,A.AKIBA,T.KAI,Y.HARIGAYA
Literature Reference Citation CHEM.PHARM.BULL.,54,788(2006)
Literature Reference DOI 10.1248/cpb.54.788
Molecular Weight 2007.103 g/mol
Sample ID 54880
Solvent CD3OD