| SpectraBase Compound ID | ELVpFqzhhX9 |
|---|---|
| InChI | InChI=1S/C29H27N3O2/c1-34-23-8-9-27-25(16-23)24(10-12-30-27)29(33)28-15-20-11-13-32(28)18-22(20)7-6-19-14-21-4-2-3-5-26(21)31-17-19/h2-5,8-10,12,14,16-17,20,22,28-29,33H,11,13,15,18H2,1H3/t20-,22-,28+,29+/m1/s1 |
| InChIKey | RTCGEXPOPCDUPV-PWMQMKTJSA-N |
| Mol Weight | 449.55 g/mol |
| Molecular Formula | C29H27N3O2 |
| Exact Mass | 449.210327 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1Ks0zhg9zKb |
|---|---|
| Name | (3S,4S,8R,9S)-11-(3''-Quinoyl)-10,11-didehydro-6'-methoxycinchonan-9-ol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 449.210327119 u |
| Formula | C29H27N3O2 |
| InChI | InChI=1S/C29H27N3O2/c1-34-23-8-9-27-25(16-23)24(10-12-30-27)29(33)28-15-20-11-13-32(28)18-22(20)7-6-19-14-21-4-2-3-5-26(21)31-17-19/h2-5,8-10,12,14,16-17,20,22,28-29,33H,11,13,15,18H2,1H3/t20-,22-,28+,29+/m1/s1 |
| InChIKey | RTCGEXPOPCDUPV-PWMQMKTJSA-N |
| Molecular Weight | 449.554 g/mol |
| SMILES | [C@]1(N2CC[C@](C1)([C@](C#CC=1C=C3C=CC=CC3=NC1)(C2)[H])[H])([C@](C1=C2C(C=CC(=C2)OC)=NC=C1)(O)[H])[H] |