| SpectraBase Compound ID | AaPp4RSh6GV |
|---|---|
| InChI | InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1 |
| InChIKey | KMJPKUVSXFVQGZ-TVRUMRKCSA-N |
| Mol Weight | 716.6 g/mol |
| Molecular Formula | C36H28O16 |
| Exact Mass | 716.137735 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1Qp6VX72M41 |
|---|---|
| Name | THEAFLAVIN_MONOGALLATE |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H28O16 |
| InChI | InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1 |
| InChIKey | KMJPKUVSXFVQGZ-TVRUMRKCSA-N |
| Literature Reference Author | A.L.DAVIS,Y.CAI,A.P.DAVIES |
| Literature Reference Citation | MAGN.RES.CHEM.,33,549(1995) |
| Literature Reference DOI | 10.1002/mrc.1260330709 |
| Molecular Weight | 716.609 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWMZ4859 |