![#4;CALYSOLIN-VIII;(11S)-JALAPINOLIC-ACID-11-O-BETA-D-GLUCOPYRANOSYL-(1->3)-O-[2-O-(2S)-METHYLBUTYRYL,4-O-TIGLOYL]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUC](/api/spectrum/IYhHgo3IEu3/structure.png?h=300&w=458 "#4;CALYSOLIN-VIII;(11S)-JALAPINOLIC-ACID-11-O-BETA-D-GLUCOPYRANOSYL-(1->3)-O-[2-O-(2S)-METHYLBUTYRYL,4-O-TIGLOYL]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUC")
| SpectraBase Compound ID | 7aAW6RSBGPB |
|---|---|
| InChI | InChI=1S/C72H120O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(76)98-61-59(101-65(88)35(8)15-4)55(100-64(87)34(7)14-3)43(32-90-67-52(84)49(81)46(78)40(29-73)94-67)97-72(61)103-56-48(80)42(31-75)96-71(104-57-51(83)45(77)37(10)91-69(57)93-39)60(56)106-70-62(102-66(89)36(9)16-5)58(54(38(11)92-70)99-63(86)33(6)13-2)105-68-53(85)50(82)47(79)41(30-74)95-68/h13,34-43,45-62,67-75,77-85H,12,14-32H2,1-11H3/b33-13+/t34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59-,60-,61+,62+,67+,68-,69-,70-,71+,72-/m1/s1 |
| InChIKey | KFXOQHNERMRENB-OPEZKFBWSA-N |
| Mol Weight | 1529.7 g/mol |
| Molecular Formula | C72H120O34 |
| Exact Mass | 1528.766101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IYhHgo3IEu3 |
|---|---|
| Name | #4;CALYSOLIN-VIII;(11S)-JALAPINOLIC-ACID-11-O-BETA-D-GLUCOPYRANOSYL-(1->3)-O-[2-O-(2S)-METHYLBUTYRYL,4-O-TIGLOYL]-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUC |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H120O34 |
| InChI | InChI=1S/C72H120O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(76)98-61-59(101-65(88)35(8)15-4)55(100-64(87)34(7)14-3)43(32-90-67-52(84)49(81)46(78)40(29-73)94-67)97-72(61)103-56-48(80)42(31-75)96-71(104-57-51(83)45(77)37(10)91-69(57)93-39)60(56)106-70-62(102-66(89)36(9)16-5)58(54(38(11)92-70)99-63(86)33(6)13-2)105-68-53(85)50(82)47(79)41(30-74)95-68/h13,34-43,45-62,67-75,77-85H,12,14-32H2,1-11H3/b33-13+/t34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59-,60-,61+,62+,67+,68-,69-,70-,71+,72-/m1/s1 |
| InChIKey | KFXOQHNERMRENB-OPEZKFBWSA-N |
| Literature Reference Author | M.ONO,A.TAKIGAWA,Y.KANEMARU,G.KAWAKAMI,K.KABATA,M.OKAWA,J.KI NJO,K.YOKOMIZO |
| Literature Reference Citation | CHEM.PHARM.BULL.,62,97(2014) |
| Literature Reference DOI | 10.1248/cpb.c13-00610 |
| Molecular Weight | 1529.724 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWBT14009 |