| SpectraBase Compound ID | 1Z2zoWp9CTz |
|---|---|
| InChI | InChI=1S/C59H94O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,23-24,26-52,60-61,63-75H,9-22H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1 |
| InChIKey | KRDPVQAMMPYQFZ-UGZFTLGKSA-N |
| Mol Weight | 1235.4 g/mol |
| Molecular Formula | C59H94O27 |
| Exact Mass | 1234.598248 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9Y15EUo3bLc |
|---|---|
| Name | #2;NIGELLOSIDE-B;3-O-BETA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-ALPHA-L-ARABINOPYRANOSYL-GIPSOGENIN-28-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLU |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C59H94O27 |
| InChI | InChI=1S/C59H94O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,23-24,26-52,60-61,63-75H,9-22H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1 |
| InChIKey | KRDPVQAMMPYQFZ-UGZFTLGKSA-N |
| Literature Reference Author | H.YOSHIMITSU,M.NISHIDA,M.OKAWA,T.NOHARA |
| Literature Reference Citation | CHEM.PHARM.BULL.,55,488(2007) |
| Literature Reference DOI | 10.1248/cpb.55.488 |
| Molecular Weight | 1235.379 g/mol |
| Sample ID | 55501 |
| Solvent | C5D5N |