| SpectraBase Compound ID | 2G33iekr7yo |
|---|---|
| InChI | InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,12,18-21,23-25,31H,9-11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18?,19?,20-,21+,23-,24+,25-,27+,28-/m0/s1 |
| InChIKey | WMTPKMXEFCPAAK-BMLCMCTOSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C28H46N2O2 |
| Exact Mass | 442.355929 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Cz13RmU397e |
|---|---|
| Name | 2-Hydroxysalignarine E |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.355928727 u |
| Formula | C28H46N2O2 |
| InChI | InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,12,18-21,23-25,31H,9-11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18?,19?,20-,21+,23-,24+,25-,27+,28-/m0/s1 |
| InChIKey | WMTPKMXEFCPAAK-BMLCMCTOSA-N |
| Molecular Weight | 442.688 g/mol |
| SMILES | [C@]1([C@](C[C@]2(C(C1)CC[C@]1(C3=CC[C@](C(C)N(C)C)([C@@]3(C)CC[C@]21[H])[H])[H])C)(O)[H])(NC(\C(C)=C\C)=O)[H] |