![#1;CALYSOLIN-X;11S-JALAPINOLIC-ACID-11-O-[2-O-(2S,3S)-NILOYL,4-O-TIGLOYL]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUCOPYRANOSYL-(1->3)]-O-BETA-D-GLUCOPYRANOS](/api/spectrum/BERmVr1qp5W/structure.png?h=300&w=458 "#1;CALYSOLIN-X;11S-JALAPINOLIC-ACID-11-O-[2-O-(2S,3S)-NILOYL,4-O-TIGLOYL]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUCOPYRANOSYL-(1->3)]-O-BETA-D-GLUCOPYRANOS")
| SpectraBase Compound ID | God8cvYRtVV |
|---|---|
| InChI | InChI=1S/C50H84O23/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(54)68-41-37(59)34(56)30(22-51)66-49(41)71-40-35(57)31(23-52)67-50(72-42-36(58)33(55)27(6)63-47(42)65-29)44(40)73-48-43(70-46(62)25(4)26(5)53)38(60)39(28(7)64-48)69-45(61)24(3)9-2/h9,25-31,33-44,47-53,55-60H,8,10-23H2,1-7H3/b24-9+/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,47+,48+,49+,50-/m0/s1 |
| InChIKey | SPLJKFYMRNFULI-FZQUDEEZSA-N |
| Mol Weight | 1053.2 g/mol |
| Molecular Formula | C50H84O23 |
| Exact Mass | 1052.540339 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BERmVr1qp5W |
|---|---|
| Name | #1;CALYSOLIN-X;11S-JALAPINOLIC-ACID-11-O-[2-O-(2S,3S)-NILOYL,4-O-TIGLOYL]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUCOPYRANOSYL-(1->3)]-O-BETA-D-GLUCOPYRANOS |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H84O23 |
| InChI | InChI=1S/C50H84O23/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(54)68-41-37(59)34(56)30(22-51)66-49(41)71-40-35(57)31(23-52)67-50(72-42-36(58)33(55)27(6)63-47(42)65-29)44(40)73-48-43(70-46(62)25(4)26(5)53)38(60)39(28(7)64-48)69-45(61)24(3)9-2/h9,25-31,33-44,47-53,55-60H,8,10-23H2,1-7H3/b24-9+/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,47+,48+,49+,50-/m0/s1 |
| InChIKey | SPLJKFYMRNFULI-FZQUDEEZSA-N |
| Literature Reference Author | M.ONO,G.KAWAKAMI,A.TAKIGAWA,K.KABATA,M.OKAWA,J.KINJO,K.YOKOM IZO,H.YOSHIMITSU |
| Literature Reference Citation | CHEM.PHARM.BULL.,62,839(2014) |
| Literature Reference DOI | 10.1248/cpb.c14-00356 |
| Molecular Weight | 1053.203 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWBT13930 |