| SpectraBase Compound ID | 7KvUl84yqtr |
|---|---|
| InChI | InChI=1S/C33H56O16S3.3Na/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5;;;/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/t18-,19+,20+,21+,22-,23+,25-,26+,27+,28+,29+,30+,31-,32-,33-;;;/m1.../s1 |
| InChIKey | KWQYTDNTVJVMSP-KNMLZTLESA-K |
| Mol Weight | 870.92030785 g/mol |
| Molecular Formula | C33H53Na3O16S3 |
| Exact Mass | 870.218882 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8glhSBW00T5 |
|---|---|
| Name | NOVAEGUINOSIDE_A;SODIUM-(20-R,24-S)-6-ALPHA-O-(4-O-SODIUM_SULFATO-BETA-D-QUINOVOPYRANOSYL)-5-ALPHA-CHOLEST-9-(11)-EN-3-BETA,24-DIOL_DISULFATE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C33H53Na3O16S3 |
| InChI | InChI=1S/C33H56O16S3.3Na/c1-17(2)26(48-51(39,40)41)10-7-18(3)22-8-9-23-21-16-27(46-31-29(35)28(34)30(19(4)45-31)49-52(42,43)44)25-15-20(47-50(36,37)38)11-13-33(25,6)24(21)12-14-32(22,23)5;;;/h12,17-23,25-31,34-35H,7-11,13-16H2,1-6H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/t18-,19+,20+,21+,22-,23+,25-,26+,27+,28+,29+,30+,31-,32-,33-;;;/m1.../s1 |
| InChIKey | KWQYTDNTVJVMSP-KNMLZTLESA-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 | 870.924 g/mol |
| Sample ID | 32206 |
| Solvent | CD3OD |