| SpectraBase Compound ID | 3S2RVjOkqUA |
|---|---|
| InChI | InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1 |
| InChIKey | DFNMSBYEEKBETA-JZLJSYQFSA-N |
| Mol Weight | 566.9 g/mol |
| Molecular Formula | C40H54O2 |
| Exact Mass | 566.412381 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6lUExk6lh9v |
|---|---|
| Name | .beta.,.beta.-Caroten-4-one, 3-hydroxy-, (3S)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 566.412380977 u |
| Formula | C40H54O2 |
| InChI | InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1 |
| InChIKey | DFNMSBYEEKBETA-JZLJSYQFSA-N |
| Molecular Weight | 566.870 g/mol |
| SMILES | C1(=C(C(=O)[C@](CC1(C)C)(O)[H])C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1=C(CCCC1(C)C)C)C)C)C)C |