| SpectraBase Compound ID | KHbHRztJrAO |
|---|---|
| InChI | InChI=1S/C44H54O23.Na/c1-20-32(49)35(52)36(53)41(64-20)66-37-34(51)30(17-61-31(48)10-7-21-6-9-25(46)27(14-21)57-2)65-42(60-12-11-22-5-8-24(45)26(47)13-22)38(37)67-43-39(54)44(56,19-63-43)18-62-40(55)23-15-28(58-3)33(50)29(16-23)59-4;/h5-10,13-16,20,30,32,34-39,41-43,45-47,49-54,56H,11-12,17-19H2,1-4H3;/q;+1/p-1/b10-7+;/t20-,30+,32-,34+,35+,36+,37-,38+,39+,41-,42+,43+,44-;/m1./s1 |
| InChIKey | IFXUUWLUHDMYIZ-DPFKIDKDSA-M |
| Mol Weight | 972.9 g/mol |
| Molecular Formula | C44H53NaO23 |
| Exact Mass | 972.287532 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B9RhdT2FVy1 |
|---|---|
| Name | NEWBOULDIOSIDE-B-SODIUM-SALT |
| Compound Number | 8 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C44H53NaO23 |
| InChI | InChI=1S/C44H54O23.Na/c1-20-32(49)35(52)36(53)41(64-20)66-37-34(51)30(17-61-31(48)10-7-21-6-9-25(46)27(14-21)57-2)65-42(60-12-11-22-5-8-24(45)26(47)13-22)38(37)67-43-39(54)44(56,19-63-43)18-62-40(55)23-15-28(58-3)33(50)29(16-23)59-4;/h5-10,13-16,20,30,32,34-39,41-43,45-47,49-54,56H,11-12,17-19H2,1-4H3;/q;+1/p-1/b10-7+;/t20-,30+,32-,34+,35+,36+,37-,38+,39+,41-,42+,43+,44-;/m1./s1 |
| InChIKey | IFXUUWLUHDMYIZ-DPFKIDKDSA-M |
| Literature Reference Author | R.GORMANN,M.KALOGA,D.FERREIRA,J.P.J.MARAIS,H.KOLODZIEJ |
| Literature Reference Citation | PHYTOCHEM.,67,805(2006) |
| Literature Reference DOI | 10.1016/j.phytochem.2006.01.016 |
| Molecular Weight | 972.881 g/mol |
| Sample ID | 66178 |
| Solvent | CD3OD |