| SpectraBase Compound ID | 4ANXLV1AvyE |
|---|---|
| InChI | InChI=1S/C22H25IN2O3/c1-14(26)28-22(21-11-15-7-10-25(21)13-16(15)5-8-23)18-6-9-24-20-4-3-17(27-2)12-19(18)20/h3-6,8-9,12,15-16,21-22H,7,10-11,13H2,1-2H3/b8-5+/t15?,16?,21?,22-/m1/s1 |
| InChIKey | AZSJPUBPTMQSDA-OSDMNXQGSA-N |
| Mol Weight | 492.36 g/mol |
| Molecular Formula | C22H25IN2O3 |
| Exact Mass | 492.090988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3Bha6xIi3nA |
|---|---|
| Name | (9R)-11-Iodo-9-acetoxy-6'-methoxycinchonane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 492.090987670 u |
| Formula | C22H25IN2O3 |
| InChI | InChI=1S/C22H25IN2O3/c1-14(26)28-22(21-11-15-7-10-25(21)13-16(15)5-8-23)18-6-9-24-20-4-3-17(27-2)12-19(18)20/h3-6,8-9,12,15-16,21-22H,7,10-11,13H2,1-2H3/b8-5+/t15?,16?,21?,22-/m1/s1 |
| InChIKey | AZSJPUBPTMQSDA-OSDMNXQGSA-N |
| Molecular Weight | 492.357 g/mol |
| SMILES | C1(N2CCC(C1)C(C2)\C=C\I)[C@@](C=1C=2C(=CC=C(C2)OC)N=CC1)(OC(=O)C)[H] |