| SpectraBase Compound ID | BUz6UGKXgXO |
|---|---|
| InChI | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35-,36-,37-,38+,39+,40-,41+/m1/s1 |
| InChIKey | WDJUZGPOPHTGOT-ALYVKHCYSA-N |
| Mol Weight | 764.9 g/mol |
| Molecular Formula | C41H64O13 |
| Exact Mass | 764.434692 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2puOH4hSIqH |
|---|---|
| Name | DIGITOXIN,(3-BETA-O-TRI-BETA-D-DIGITOXOSID,5-BETA-H) |
| CAS Registry Number | 71-63-6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C41H64O13 |
| InChI | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35-,36-,37-,38+,39+,40-,41+/m1/s1 |
| InChIKey | WDJUZGPOPHTGOT-ALYVKHCYSA-N |
| Literature Reference Author | L.BROWN,H.T.A.CHEUNG,R.THOMAS,T.R.WATSON,J.L.E.NEMORIN |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-1,1779(1981) |
| Literature Reference DOI | 10.1039/p19810001779 |
| Molecular Weight | 764.951 g/mol |
| Solvent | CDCl3:DMSO |
| Source File Reference | UNIW8517 |