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2-(4-nitrophenyl)acetic acid [(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-2,10-diketo-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-4-yl] ester

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2-(4-nitrophenyl)acetic acid [(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-2,10-diketo-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-4-yl] ester
SpectraBase Compound ID 8RKR8KCOxhI
InChI InChI=1S/C38H60N2O13/c1-12-28-38(8,46)33(44)22(4)30(42)20(2)19-37(7,49-11)34(53-36-31(43)27(39(9)10)17-21(3)50-36)23(5)32(24(6)35(45)51-28)52-29(41)18-25-13-15-26(16-14-25)40(47)48/h13-16,20-24,27-28,31-34,36,43-44,46H,12,17-19H2,1-11H3/t20-,21-,22+,23+,24-,27+,28-,31-,32+,33-,34-,36+,37+,38-/m1/s1
InChIKey YJLQKHOMIJDGBW-ZQPZHLPNSA-N
Mol Weight 752.9 g/mol
Molecular Formula C38H60N2O13
Exact Mass 752.40954 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lx4cZkGGXPP
Name 2-(4-nitrophenyl)acetic acid [(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-2,10-diketo-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-4-yl] ester
Compound Number 3J
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C38H60N2O13
InChI InChI=1S/C38H60N2O13/c1-12-28-38(8,46)33(44)22(4)30(42)20(2)19-37(7,49-11)34(53-36-31(43)27(39(9)10)17-21(3)50-36)23(5)32(24(6)35(45)51-28)52-29(41)18-25-13-15-26(16-14-25)40(47)48/h13-16,20-24,27-28,31-34,36,43-44,46H,12,17-19H2,1-11H3/t20-,21-,22+,23+,24-,27+,28-,31-,32+,33-,34-,36+,37+,38-/m1/s1
InChIKey YJLQKHOMIJDGBW-ZQPZHLPNSA-N
Literature Reference Author T.TANIKAWA,T.ASAKA,M.KASHIMURA,Y.MISAWA,K.SUZUKI,M.SATO,K.KA MEO,S.MORIMOTO,A.NIS
Literature Reference Citation J.MED.CHEM.,44,4027(2001)
Literature Reference DOI 10.1021/jm015566s
Molecular Weight 752.900 g/mol
Sample ID 45179
Solvent CDCl3