| SpectraBase Compound ID | CtRoMaLICUV |
|---|---|
| InChI | InChI=1S/C45H78O20/c1-7-9-15-18-26-19-16-13-11-10-12-14-17-20-28(47)61-39-36(63-42-35(54)32(51)29(48)23(4)56-42)25(6)58-45(40(39)62-41(55)22(3)8-2)65-38-34(53)31(50)27(21-46)60-44(38)64-37-33(52)30(49)24(5)57-43(37)59-26/h22-27,29-40,42-46,48-54H,7-21H2,1-6H3/t22?,23-,24-,25+,26+,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,42-,43-,44+,45+/m1/s1 |
| InChIKey | QHKWTUIZHFKQCZ-HGKKXEJKSA-N |
| Mol Weight | 939.1 g/mol |
| Molecular Formula | C45H78O20 |
| Exact Mass | 938.508645 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DIP45TEN3Ke |
|---|---|
| Name | #2;SCAMMONIN-II;(11S)-HYDROXYHEXADECANOIC-ACID-11-[[O-BETA-D-GLUCOPYRANOSYL-(1->4)-O-6-DEOXY-2-O-(2-METHYL-1-OXOBUTYL)-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-BETA-D-G |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C45H78O20 |
| InChI | InChI=1S/C45H78O20/c1-7-9-15-18-26-19-16-13-11-10-12-14-17-20-28(47)61-39-36(63-42-35(54)32(51)29(48)23(4)56-42)25(6)58-45(40(39)62-41(55)22(3)8-2)65-38-34(53)31(50)27(21-46)60-44(38)64-37-33(52)30(49)24(5)57-43(37)59-26/h22-27,29-40,42-46,48-54H,7-21H2,1-6H3/t22?,23-,24-,25+,26+,27-,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,42-,43-,44+,45+/m1/s1 |
| InChIKey | QHKWTUIZHFKQCZ-HGKKXEJKSA-N |
| Literature Reference Author | N.NODA,H.KOGETSU,T.KAWASAKI,K.MIYAHARA |
| Literature Reference Citation | PHYTOCHEM.,29,3565(1990) |
| Literature Reference DOI | 10.1016/0031-9422(90)85277-M |
| Molecular Weight | 939.102 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWLU26876 |