| SpectraBase Compound ID | 4BaIMSEYrQv |
|---|---|
| InChI | InChI=1S/C52H92O31/c1-4-5-11-14-23(15-12-9-7-6-8-10-13-16-28(56)57)75-51-45(38(67)29(58)21(2)74-51)82-52-46(83-50-42(71)43(30(59)22(3)73-50)80-48-40(69)36(65)32(61)25(18-54)77-48)44(34(63)26(19-55)78-52)81-49-41(70)37(66)33(62)27(79-49)20-72-47-39(68)35(64)31(60)24(17-53)76-47/h21-27,29-55,58-71H,4-20H2,1-3H3,(H,56,57)/t21-,22+,23-,24-,25-,26-,27-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+/m0/s1 |
| InChIKey | VQEMUPDIJJIAMS-IHYOPMBPSA-N |
| Mol Weight | 1213.3 g/mol |
| Molecular Formula | C52H92O31 |
| Exact Mass | 1212.562256 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Is3oQE3pbmc |
|---|---|
| Name | #8A;CALYSOLIC-ACID-C;(11S)-JALAPINOLIC-ACID-11-O-BETA-D-GLUCOPYRANOSYL-(1->3)-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUCOPYRANOSYL-(1->6)-O-BETA-D-GLUCOPY |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C52H92O31 |
| InChI | InChI=1S/C52H92O31/c1-4-5-11-14-23(15-12-9-7-6-8-10-13-16-28(56)57)75-51-45(38(67)29(58)21(2)74-51)82-52-46(83-50-42(71)43(30(59)22(3)73-50)80-48-40(69)36(65)32(61)25(18-54)77-48)44(34(63)26(19-55)78-52)81-49-41(70)37(66)33(62)27(79-49)20-72-47-39(68)35(64)31(60)24(17-53)76-47/h21-27,29-55,58-71H,4-20H2,1-3H3,(H,56,57)/t21-,22+,23-,24-,25-,26-,27-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+/m0/s1 |
| InChIKey | VQEMUPDIJJIAMS-IHYOPMBPSA-N |
| Literature Reference Author | A.TAKIGAWA,H.SETOGUCHI,M.OKAWA,J.KINJO,H.MIYASHITA,K.YOKOMIZ O,H.YOSHIMITSU |
| Literature Reference Citation | CHEM.PHARM.BULL.,59,1163(2011) |
| Literature Reference DOI | 10.1248/cpb.59.1163 |
| Molecular Weight | 1213.284 g/mol |
| Source File Reference | UWIR3614 |