John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=LXooca5J5cL SpectraBase Spectrum ID=1i96oIVqxWH

(accessed ).
CLINOPODIC-ACID-O
SpectraBase Compound ID LXooca5J5cL
InChI InChI=1S/C54H44O24/c55-29-7-1-23(14-34(29)60)17-39(50(66)67)74-42(65)12-3-22-13-28-44(46(77-48(28)38(64)16-22)26-5-9-31(57)36(62)19-26)53(72)76-41(52(70)71)21-25-4-11-33(59)49-43(25)45(47(78-49)27-6-10-32(58)37(63)20-27)54(73)75-40(51(68)69)18-24-2-8-30(56)35(61)15-24/h1-16,19-20,39-41,44-47,55-64H,17-18,21H2,(H,66,67)(H,68,69)(H,70,71)/b12-3+/t39-,40-,41-,44+,45+,46-,47-/m1/s1
InChIKey UVTOORPUEZFGDK-QTHGQWSMSA-N
Mol Weight 1076.9 g/mol
Molecular Formula C54H44O24
Exact Mass 1076.222253 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1i96oIVqxWH
Name CLINOPODIC-ACID-O
Compound Number 6
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C54H44O24
InChI InChI=1S/C54H44O24/c55-29-7-1-23(14-34(29)60)17-39(50(66)67)74-42(65)12-3-22-13-28-44(46(77-48(28)38(64)16-22)26-5-9-31(57)36(62)19-26)53(72)76-41(52(70)71)21-25-4-11-33(59)49-43(25)45(47(78-49)27-6-10-32(58)37(63)20-27)54(73)75-40(51(68)69)18-24-2-8-30(56)35(61)15-24/h1-16,19-20,39-41,44-47,55-64H,17-18,21H2,(H,66,67)(H,68,69)(H,70,71)/b12-3+/t39-,40-,41-,44+,45+,46-,47-/m1/s1
InChIKey UVTOORPUEZFGDK-QTHGQWSMSA-N
Literature Reference Author H.AOSHIMA,T.MIYASE,T.WARASHINA
Literature Reference Citation CHEM.PHARM.BULL.,60,499(2012)
Literature Reference DOI 10.1248/cpb.60.499
Molecular Weight 1076.929 g/mol
Source File Reference UWBT4465
SpectraBase Batch ID AAP55cmfzK6