| SpectraBase Compound ID | 923SXiq2GU8 |
|---|---|
| InChI | InChI=1S/C53H84O23/c1-21-31(59)35(63)41(74-44-39(67)36(64)40(22(2)71-44)73-43-37(65)32(60)26(57)19-69-43)46(70-21)76-47(68)53-14-13-48(3,4)15-24(53)23-9-10-29-49(5)16-25(56)42(75-45-38(66)34(62)33(61)27(18-54)72-45)50(6,20-55)28(49)11-12-51(29,7)52(23,8)17-30(53)58/h9,21-22,24-29,31-46,54-57,59-67H,10-20H2,1-8H3/t21-,22+,24?,25+,26+,27-,28?,29?,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41-,42+,43-,44+,45+,46+,49+,50+,51-,52-,53-/m1/s1 |
| InChIKey | URMYUZDPIUBLDJ-NVCXUGHPSA-N |
| Mol Weight | 1089.2 g/mol |
| Molecular Formula | C53H84O23 |
| Exact Mass | 1088.540339 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1GPcezOIsDm |
|---|---|
| Name | BERNARDIOSIDE-B1;3-O-BETA-D-GLU-2-BETA,3-BETA,23-TRIHYDROXY-16-OXOOLEAN-12-EN-28-OIC-ACID-28-O-BETA-D-XYL-(1->4)-ALPHA-L-RHA-(1->2)-BETA-D |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C53H84O23 |
| InChI | InChI=1S/C53H84O23/c1-21-31(59)35(63)41(74-44-39(67)36(64)40(22(2)71-44)73-43-37(65)32(60)26(57)19-69-43)46(70-21)76-47(68)53-14-13-48(3,4)15-24(53)23-9-10-29-49(5)16-25(56)42(75-45-38(66)34(62)33(61)27(18-54)72-45)50(6,20-55)28(49)11-12-51(29,7)52(23,8)17-30(53)58/h9,21-22,24-29,31-46,54-57,59-67H,10-20H2,1-8H3/t21-,22+,24?,25+,26+,27-,28?,29?,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41-,42+,43-,44+,45+,46+,49+,50+,51-,52-,53-/m1/s1 |
| InChIKey | URMYUZDPIUBLDJ-NVCXUGHPSA-N |
| Literature Reference Author | T.SCHOEPKE,H.THIELE,K.HILLER,V.WRAY,M.NIMTZ |
| Literature Reference Citation | J.NAT.PROD.,59,939(1996) |
| Literature Reference DOI | 10.1021/np960400t |
| Molecular Weight | 1089.236 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWVP740 |