| SpectraBase Compound ID | 2KX7oxxP2Wi |
|---|---|
| InChI | InChI=1S/C42H65N3O21/c1-17-14-26(32(40(55)56-17)43-20(4)46)60-30-12-10-23(35(65-30)38(51)52)64-42-34(45-22(6)48)28(16-19(3)58-42)62-31-13-11-24(36(66-31)39(53)54)63-41-33(44-21(5)47)27(15-18(2)57-41)61-29-9-7-8-25(59-29)37(49)50/h17-19,23-36,40-42,55H,7-16H2,1-6H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)(H,51,52)(H,53,54)/t17-,18+,19+,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,40-,41-,42-/m0/s1 |
| InChIKey | AXQVHFJIGNDLPT-NILBONFZSA-N |
| Mol Weight | 948.0 g/mol |
| Molecular Formula | C42H65N3O21 |
| Exact Mass | 947.411056 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ay685nOC8kk |
|---|---|
| Name | BETA-ISOMER |
| Compound Number | HA5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H65N3O21 |
| InChI | InChI=1S/C42H65N3O21/c1-17-14-26(32(40(55)56-17)43-20(4)46)60-30-12-10-23(35(65-30)38(51)52)64-42-34(45-22(6)48)28(16-19(3)58-42)62-31-13-11-24(36(66-31)39(53)54)63-41-33(44-21(5)47)27(15-18(2)57-41)61-29-9-7-8-25(59-29)37(49)50/h17-19,23-36,40-42,55H,7-16H2,1-6H3,(H,43,46)(H,44,47)(H,45,48)(H,49,50)(H,51,52)(H,53,54)/t17-,18+,19+,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,40-,41-,42-/m0/s1 |
| InChIKey | AXQVHFJIGNDLPT-NILBONFZSA-N |
| Literature Reference Author | S.A.COLEBROOKE,C.D.BLUNDELL,P.L.DEANGELIS,I.D.CAMPBELL,A.ALM OND |
| Literature Reference Citation | MAGN.RES.CHEM.,43,805(2005) |
| Literature Reference DOI | 10.1002/mrc.1620 |
| Molecular Weight | 947.986 g/mol |
| Sample ID | 32750 |
| Solvent | Unknown |