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3,3''-DIMETHYL-LITHOSPERMIC-ACID-B

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3,3''-DIMETHYL-LITHOSPERMIC-ACID-B
SpectraBase Compound ID 8VNGV4GXw04
InChI InChI=1S/C38H34O16/c1-50-27-14-19(4-9-23(27)40)16-30(37(47)48)53-38(49)33-32-20(5-11-25(42)35(32)54-34(33)21-6-10-24(41)28(17-21)51-2)7-12-31(44)52-29(36(45)46)15-18-3-8-22(39)26(43)13-18/h3-14,17,29-30,33-34,39-43H,15-16H2,1-2H3,(H,45,46)(H,47,48)/b12-7+/t29-,30-,33+,34-/m1/s1
InChIKey QSCGYNNTILLXMS-QHIXFNMVSA-N
Mol Weight 746.7 g/mol
Molecular Formula C38H34O16
Exact Mass 746.184685 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AqIG2wUyj0a
Name 3,3''-DIMETHYL-LITHOSPERMIC-ACID-B
Compound Number M2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C38H34O16
InChI InChI=1S/C38H34O16/c1-50-27-14-19(4-9-23(27)40)16-30(37(47)48)53-38(49)33-32-20(5-11-25(42)35(32)54-34(33)21-6-10-24(41)28(17-21)51-2)7-12-31(44)52-29(36(45)46)15-18-3-8-22(39)26(43)13-18/h3-14,17,29-30,33-34,39-43H,15-16H2,1-2H3,(H,45,46)(H,47,48)/b12-7+/t29-,30-,33+,34-/m1/s1
InChIKey QSCGYNNTILLXMS-QHIXFNMVSA-N
Literature Reference Author Y.ZHANG,T.AKAO,N.NAKAMURA,M.HATTORI,X.W.YANG,C.L.DUAN,J.X.LI U
Literature Reference Citation DRUG.MET.DISP.,32,752(2004)
Literature Reference DOI 10.1124/dmd.32.7.752
Molecular Weight 746.678 g/mol
Source File Reference UWLU74276