| SpectraBase Compound ID | 3Ahu7kXP6Qz |
|---|---|
| InChI | InChI=1S/C72H116O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(77)97-58-49(82)46(79)40(29-73)93-70(58)103-56-47(80)41(30-74)94-72(104-59-48(81)45(78)37(10)90-69(59)92-39)61(56)106-71-62(101-66(89)36(9)16-5)60(53(38(11)91-71)98-63(86)33(6)13-2)105-68-52(85)57(100-65(88)35(8)15-4)55(43(32-76)96-68)102-67-51(84)50(83)54(42(31-75)95-67)99-64(87)34(7)14-3/h13-15,36-43,45-62,67-76,78-85H,12,16-32H2,1-11H3/b33-13+,34-14+,35-15+/t36-,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-/m0/s1 |
| InChIKey | SYCYHYVYYSZSEE-FREDWOQFSA-N |
| Mol Weight | 1525.7 g/mol |
| Molecular Formula | C72H116O34 |
| Exact Mass | 1524.734801 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9twWPyCkl2v |
|---|---|
| Name | #3;CALYSOLIN-VII;(11S)-JALAPINOLIC-ACID-11-O-(4-O-TIGLOYL)-BETA-D-GLUCOPYRANOSYL-(1->4)-O-(3-O-TIGLOYL)-BETA-D-GLUCOPYRANOSYL-(1->3)-O-[2-O-(2S)-METHYLBUTYRYL, |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H116O34 |
| InChI | InChI=1S/C72H116O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(77)97-58-49(82)46(79)40(29-73)93-70(58)103-56-47(80)41(30-74)94-72(104-59-48(81)45(78)37(10)90-69(59)92-39)61(56)106-71-62(101-66(89)36(9)16-5)60(53(38(11)91-71)98-63(86)33(6)13-2)105-68-52(85)57(100-65(88)35(8)15-4)55(43(32-76)96-68)102-67-51(84)50(83)54(42(31-75)95-67)99-64(87)34(7)14-3/h13-15,36-43,45-62,67-76,78-85H,12,16-32H2,1-11H3/b33-13+,34-14+,35-15+/t36-,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-/m0/s1 |
| InChIKey | SYCYHYVYYSZSEE-FREDWOQFSA-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 | 1525.693 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWBT14008 |