| SpectraBase Compound ID | CpgeoPweEG |
|---|---|
| InChI | InChI=1S/C72H120O34/c1-12-17-23-26-39-27-24-21-19-18-20-22-25-28-44(76)98-58-51(83)47(79)41(30-74)95-69(58)90-32-43-55(100-64(87)34(7)14-3)57(101-65(88)35(8)15-4)53(85)68(97-43)103-56-48(80)42(31-75)96-72(104-59-50(82)45(77)37(10)91-70(59)93-39)61(56)106-71-62(102-66(89)36(9)16-5)60(54(38(11)92-71)99-63(86)33(6)13-2)105-67-52(84)49(81)46(78)40(29-73)94-67/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-/m0/s1 |
| InChIKey | VKRLCRHDICBWGE-ASTKYYFYSA-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 | 5gQ2uUlnJJa |
|---|---|
| Name | CALYSOLIN-IX |
| Compound Number | 5 |
| 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)98-58-51(83)47(79)41(30-74)95-69(58)90-32-43-55(100-64(87)34(7)14-3)57(101-65(88)35(8)15-4)53(85)68(97-43)103-56-48(80)42(31-75)96-72(104-59-50(82)45(77)37(10)91-70(59)93-39)61(56)106-71-62(102-66(89)36(9)16-5)60(54(38(11)92-71)99-63(86)33(6)13-2)105-67-52(84)49(81)46(78)40(29-73)94-67/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-/m0/s1 |
| InChIKey | VKRLCRHDICBWGE-ASTKYYFYSA-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 | UWBT14010 |