| SpectraBase Compound ID | 2gEOVD8vjIE |
|---|---|
| InChI | InChI=1S/C28H42N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18-20,22-25,31-32H,7-11,14-17H2,1-3H3,(H,29,33)/t18?,19?,20?,22-,23+,24?,25?/m1/s1 |
| InChIKey | MKOPZQIQZWBFOD-ZISSWXNUSA-N |
| Mol Weight | 502.7 g/mol |
| Molecular Formula | C28H42N2O6 |
| Exact Mass | 502.304287 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2YrN59moyzX |
|---|---|
| Name | TRANS-ACREMOLIDE_A;MINOR_CONFORMER |
| Compound Number | 4A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H42N2O6 |
| InChI | InChI=1S/C28H42N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18-20,22-25,31-32H,7-11,14-17H2,1-3H3,(H,29,33)/t18?,19?,20?,22-,23+,24?,25?/m1/s1 |
| InChIKey | MKOPZQIQZWBFOD-ZISSWXNUSA-N |
| Literature Reference Author | R.RATNAYAKE,L.J.FREMLIN,E.LACEY,J.H.GILL,R.J.CAPON |
| Literature Reference Citation | J.NAT.PROD.,71,403(2008) |
| Literature Reference DOI | 10.1021/np070589g |
| Molecular Weight | 502.651 g/mol |
| Sample ID | 27379 |
| Solvent | DMSO-D6 |