| SpectraBase Compound ID | HRPKTRMcdL6 |
|---|---|
| InChI | InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1 |
| InChIKey | VOQSZICWRNPAMF-IUGYEWCASA-N |
| Mol Weight | 604.9 g/mol |
| Molecular Formula | C39H56O5 |
| Exact Mass | 604.412775 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6fNBB1VLEr8 |
|---|---|
| Name | BETULIN-3-BETA-CAFFEATE |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H56O5 |
| InChI | InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1 |
| InChIKey | VOQSZICWRNPAMF-IUGYEWCASA-N |
| Literature Reference Author | H.PAN,L.N.LUNDGREN,R.ANDERSSON |
| Literature Reference Citation | PHYTOCHEM.,37,795(1994) |
| Literature Reference DOI | 10.1016/S0031-9422(00)90360-1 |
| Molecular Weight | 604.871 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWLU23472 |