| SpectraBase Compound ID | Ani1uS4jbUp |
|---|---|
| InChI | InChI=1S/C46H82O23/c1-7-8-14-17-25(18-15-12-10-9-11-13-16-19-26(47)48)65-46-41(32(54)29(51)22(4)62-46)69-44-36(58)33(55)38(23(5)63-44)66-45-37(59)40(68-43-35(57)31(53)28(50)21(3)61-43)39(24(6)64-45)67-42-34(56)30(52)27(49)20(2)60-42/h20-25,27-46,49-59H,7-19H2,1-6H3,(H,47,48)/t20-,21+,22+,23-,24-,25-,27-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46-/m0/s1 |
| InChIKey | YEDUSUPYCXZPQV-UDGZJTFUSA-N |
| Mol Weight | 1003.1 g/mol |
| Molecular Formula | C46H82O23 |
| Exact Mass | 1002.524689 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4vvHYR7iRqp |
|---|---|
| Name | SIMONIC-ACID-B |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C46H82O23 |
| InChI | InChI=1S/C46H82O23/c1-7-8-14-17-25(18-15-12-10-9-11-13-16-19-26(47)48)65-46-41(32(54)29(51)22(4)62-46)69-44-36(58)33(55)38(23(5)63-44)66-45-37(59)40(68-43-35(57)31(53)28(50)21(3)61-43)39(24(6)64-45)67-42-34(56)30(52)27(49)20(2)60-42/h20-25,27-46,49-59H,7-19H2,1-6H3,(H,47,48)/t20-,21+,22+,23-,24-,25-,27-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46-/m0/s1 |
| InChIKey | YEDUSUPYCXZPQV-UDGZJTFUSA-N |
| Literature Reference Author | Y.Q.YIN,X.F.HUANG,L.Y.KONG,M.NIWA |
| Literature Reference Citation | CHEM.PHARM.BULL.,56,1670(2008) |
| Literature Reference DOI | 10.1248/cpb.56.1670 |
| Molecular Weight | 1003.143 g/mol |
| Sample ID | 2467 |
| Solvent | C5D5N |