| SpectraBase Spectrum ID |
8TzpBohKXTN |
| Name |
1-[2-(1-Adamantyl)ethyl]-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
469.201986210 u |
| Formula |
C27H32ClNO4 |
| InChI |
InChI=1S/C27H32ClNO4/c1-32-25(30)22-15-29(8-7-27-12-17-9-18(13-27)11-19(10-17)14-27)16-23(26(31)33-2)24(22)20-3-5-21(28)6-4-20/h3-6,15-19,24H,7-14H2,1-2H3 |
| InChIKey |
PPHJJTYBTUBNSN-UHFFFAOYSA-N |
| Molecular Weight |
470.009 g/mol |
| SMILES |
C=1(C(C(C(=O)OC)=CN(C1)CCC12CC3CC(C2)CC(C1)C3)C1=CC=C(C=C1)Cl)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.866579 |
![1-[2-(1-adamantyl)ethyl]-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester](/api/spectrum/8TzpBohKXTN/structure.png?h=300&w=458 "1-[2-(1-adamantyl)ethyl]-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester")
