| SpectraBase Compound ID | 6tQvOgD38PG |
|---|---|
| InChI | InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22?,23?,24-,25-,26-,27+/m0/s1 |
| InChIKey | AANKDJLVHZQCFG-VJINNBSHSA-N |
| Mol Weight | 413.6 g/mol |
| Molecular Formula | C27H43NO2 |
| Exact Mass | 413.32938 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GVabXCl952G |
|---|---|
| Name | Rubijervine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 413.329379627 u |
| Formula | C27H43NO2 |
| InChI | InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22?,23?,24-,25-,26-,27+/m0/s1 |
| InChIKey | AANKDJLVHZQCFG-VJINNBSHSA-N |
| Molecular Weight | 413.646 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(C[C@](O)([C@]2([C@]1(CC1[C@@]2([C@](C)(C2CC[C@@](CN12)(C)[H])[H])[H])[H])C)[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.868912 |