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Rotundioside-A-3
SpectraBase Compound ID 9FwfHYje9lR
InChI InChI=1S/C48H78O19/c1-43(2)14-15-48(22(16-43)21-8-9-27-45(5)12-11-28(51)44(3,4)26(45)10-13-46(27,6)47(21,7)17-29(48)52)42(61)67-40-37(60)34(57)32(55)25(65-40)20-62-41-38(35(58)31(54)24(19-50)64-41)66-39-36(59)33(56)30(53)23(18-49)63-39/h8,22-41,49-60H,9-20H2,1-7H3/t22-,23+,24?,25?,26?,27?,28?,29-,30?,31?,32?,33-,34?,35?,36-,37?,38?,39-,40?,41?,45?,46?,47+,48+/m1/s1
InChIKey DXMUZPVJELBZDL-DRQQHEKOSA-N
Mol Weight 959.1 g/mol
Molecular Formula C48H78O19
Exact Mass 958.51373 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KZ3So27bzRR
Name Rotundioside-A-3
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C48H78O19
InChI InChI=1S/C48H78O19/c1-43(2)14-15-48(22(16-43)21-8-9-27-45(5)12-11-28(51)44(3,4)26(45)10-13-46(27,6)47(21,7)17-29(48)52)42(61)67-40-37(60)34(57)32(55)25(65-40)20-62-41-38(35(58)31(54)24(19-50)64-41)66-39-36(59)33(56)30(53)23(18-49)63-39/h8,22-41,49-60H,9-20H2,1-7H3/t22-,23+,24?,25?,26?,27?,28?,29-,30?,31?,32?,33-,34?,35?,36-,37?,38?,39-,40?,41?,45?,46?,47+,48+/m1/s1
InChIKey DXMUZPVJELBZDL-DRQQHEKOSA-N
Instrument Name SF = 100 MHz
Literature Reference Chem. Pharm. Bull. 33, 3715 (1985).
NMR Standard not reported
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent Pyridine-D5