| SpectraBase Compound ID | 1sNfD7wtBdL |
|---|---|
| InChI | InChI=1S/C36H59NO16S3.3Na/c1-19(21(3)33(40)37-15-16-54(41,42)43)7-8-20(2)25-9-10-26-24-18-29(51-34-31(39)30(38)32(22(4)50-34)53-56(47,48)49)28-17-23(52-55(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5;;;/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b8-7+;;;/t19-,20+,21+,22-,23-,24-,25+,26-,28+,29-,30-,31-,32-,34+,35+,36+;;;/m0.../s1 |
| InChIKey | LTPJYWZFCRXWIS-PISUXAATSA-K |
| Mol Weight | 923.98430785 g/mol |
| Molecular Formula | C36H56NNa3O16S3 |
| Exact Mass | 923.245431 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5h1D8ZQyTt |
|---|---|
| Name | NOVAEGUINOSIDE_B;(20-R,22-E,24-R,25-R)-6-ALPHA-O-(4-O-SODIUM_SULFATO-BETA-D-QUINOVOPYRANOSYL)-24-METHYL-3-BETA-O-SODIUM_SULFATO-5-ALPHA- |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H56NNa3O16S3 |
| InChI | InChI=1S/C36H59NO16S3.3Na/c1-19(21(3)33(40)37-15-16-54(41,42)43)7-8-20(2)25-9-10-26-24-18-29(51-34-31(39)30(38)32(22(4)50-34)53-56(47,48)49)28-17-23(52-55(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5;;;/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b8-7+;;;/t19-,20+,21+,22-,23-,24-,25+,26-,28+,29-,30-,31-,32-,34+,35+,36+;;;/m0.../s1 |
| InChIKey | LTPJYWZFCRXWIS-PISUXAATSA-K |
| Literature Reference Author | H.F.TANG,G.CHENG,J.WU,X.L.CHEN,S.Y.ZHANG,A.D.WENG,H.W.LIN |
| Literature Reference Citation | J.NAT.PROD.,72,284(2009) |
| Literature Reference DOI | 10.1021/np8004858 |
| Molecular Weight | 923.987 g/mol |
| Sample ID | 32208 |
| Solvent | CD3OD |