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Secoiridoid glucoside gl3
SpectraBase Compound ID 6ctv5uGaGAv
InChI InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-40(60)36(56)33(53)28(15-49)71-47)13-31(51)67-19-30-35(55)38(58)39(59)46(73-30)66-12-11-20-7-9-21(10-8-20)70-32(52)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-41(61)37(57)34(54)29(16-50)72-48/h5-10,17-18,24-25,28-30,33-41,44-50,53-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30-,33-,34+,35+,36+,37-,38+,39-,40-,41-,44?,45?,46+,47+,48+/m1/s1
InChIKey SMSRUMQQXKEQCV-NFCSSGRWSA-N
Mol Weight 1073.0 g/mol
Molecular Formula C48H64O27
Exact Mass 1072.363497 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KiKRYDBGBeU
Name Secoiridoid glucoside gl3
CAS Registry Number 60037-39-0
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C48H64O27
InChI InChI=1S/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-47-40(60)36(56)33(53)28(15-49)71-47)13-31(51)67-19-30-35(55)38(58)39(59)46(73-30)66-12-11-20-7-9-21(10-8-20)70-32(52)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-48-41(61)37(57)34(54)29(16-50)72-48/h5-10,17-18,24-25,28-30,33-41,44-50,53-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30-,33-,34+,35+,36+,37-,38+,39-,40-,41-,44?,45?,46+,47+,48+/m1/s1
InChIKey SMSRUMQQXKEQCV-NFCSSGRWSA-N
Instrument Name Varian XL-100
Literature Reference R.T. Calonde, C. Wong, A.I.Tsai, J. Am. Chem. Soc. 98, 3007 (1976).
NMR Standard Dioxane
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent D2O