John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=8ENGUbhko3K SpectraBase Spectrum ID=2BIK3rw3Qh4

(accessed ).
3,3'',3'''-TRIMETHYL-LITHOSPERMIC-ACID-B
SpectraBase Compound ID 8ENGUbhko3K
InChI InChI=1S/C39H36O16/c1-50-27-14-19(4-9-23(27)40)16-30(37(45)46)53-32(44)13-8-21-6-12-26(43)36-33(21)34(35(55-36)22-7-11-25(42)29(18-22)52-3)39(49)54-31(38(47)48)17-20-5-10-24(41)28(15-20)51-2/h4-15,18,30-31,34-35,40-43H,16-17H2,1-3H3,(H,45,46)(H,47,48)/b13-8+/t30-,31-,34+,35-/m1/s1
InChIKey WQLUEZZMOBUHSS-UPELMCDESA-N
Mol Weight 760.7 g/mol
Molecular Formula C39H36O16
Exact Mass 760.200336 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2BIK3rw3Qh4
Name 3,3'',3'''-TRIMETHYL-LITHOSPERMIC-ACID-B
Compound Number M3
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C39H36O16
InChI InChI=1S/C39H36O16/c1-50-27-14-19(4-9-23(27)40)16-30(37(45)46)53-32(44)13-8-21-6-12-26(43)36-33(21)34(35(55-36)22-7-11-25(42)29(18-22)52-3)39(49)54-31(38(47)48)17-20-5-10-24(41)28(15-20)51-2/h4-15,18,30-31,34-35,40-43H,16-17H2,1-3H3,(H,45,46)(H,47,48)/b13-8+/t30-,31-,34+,35-/m1/s1
InChIKey WQLUEZZMOBUHSS-UPELMCDESA-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 760.705 g/mol
Source File Reference UWLU74277
SpectraBase Batch ID 6of6FElpdIw