| SpectraBase Compound ID | 7TJiPV4UJ6F |
|---|---|
| InChI | InChI=1S/C62H104O32/c1-8-11-17-20-31-21-18-15-13-12-14-16-19-22-36(67)87-51-44(75)40(71)33(24-64)84-60(51)92-49-41(72)34(25-65)85-62(93-52-43(74)37(68)29(6)80-59(52)82-31)54(49)94-61-53(89-56(79)28(5)10-3)48(38(69)30(7)81-61)91-58-46(77)50(88-55(78)27(4)9-2)47(35(26-66)86-58)90-57-45(76)42(73)39(70)32(23-63)83-57/h9,28-35,37-54,57-66,68-77H,8,10-26H2,1-7H3/b27-9+/t28-,29-,30+,31-,32-,33-,34+,35-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,57+,58+,59+,60+,61+,62-/m0/s1 |
| InChIKey | NOCFVQPNEPRIJG-UONJEJOCSA-N |
| Mol Weight | 1361.5 g/mol |
| Molecular Formula | C62H104O32 |
| Exact Mass | 1360.651071 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HbkR0t9Nyyx |
|---|---|
| Name | CALYSOLIN_IV;11-S-JALAPINOLIC_ACID_11-O-BETA-D-GLUCOPYRANOSYL-(1->4)-O-(3-O-TIGLOYL)-BETA-D-GLUCOPYRANOSYL-(1->3)-O-(2-O-2-S-METHYL |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C62H104O32 |
| InChI | InChI=1S/C62H104O32/c1-8-11-17-20-31-21-18-15-13-12-14-16-19-22-36(67)87-51-44(75)40(71)33(24-64)84-60(51)92-49-41(72)34(25-65)85-62(93-52-43(74)37(68)29(6)80-59(52)82-31)54(49)94-61-53(89-56(79)28(5)10-3)48(38(69)30(7)81-61)91-58-46(77)50(88-55(78)27(4)9-2)47(35(26-66)86-58)90-57-45(76)42(73)39(70)32(23-63)83-57/h9,28-35,37-54,57-66,68-77H,8,10-26H2,1-7H3/b27-9+/t28-,29-,30+,31-,32-,33-,34+,35-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,57+,58+,59+,60+,61+,62-/m0/s1 |
| InChIKey | NOCFVQPNEPRIJG-UONJEJOCSA-N |
| Literature Reference Author | A.TAKIGAWA,H.MUTO,K.KABATA,M.OKAWA,J.KINJO,H.YOSHIMITSU,T.NO HARA,M.ONO |
| Literature Reference Citation | J.NAT.PROD.,74,2414(2011) |
| Literature Reference DOI | 10.1021/np2006378 |
| Molecular Weight | 1361.489 g/mol |
| Sample ID | 39545 |
| Solvent | C5D5N |