| SpectraBase Spectrum ID |
El4BY0KOTSI |
| Name |
9H-4-Carboxy-8,8-dimethyl-5-(2-chlorophenyl)4(S),5(S),6,6a(S),7,8-hexahydro-1,2-diazaphenalen-3-one |
| Alternate Name(s) |
(4S,5S,6aS)-5-(2-chlorophenyl)-8,8-dimethyl-3-oxo-2,4,5,6,6a,7,8,9-octahydro-3H-benzo[de]cinnoline-4-carboxylic acid
9H-4-Carboxy-8,8-dimethyl-5-(2-chlorophenyl)4,5,6,6a,7,8-hexahydro-1,2-diazaphenalen-3-one |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C20H21ClN2O3 |
| InChI |
InChI=1S/C20H21ClN2O3/c1-20(2)8-10-7-12(11-5-3-4-6-13(11)21)16(19(25)26)17-15(10)14(9-20)22-23-18(17)24/h3-6,10,12,16H,7-9H2,1-2H3,(H,23,24)(H,25,26)/t10-,12+,16-/m0/s1 |
| InChIKey |
YKDVKYSGQVQXLK-IETSOEAISA-N |
| Molecular Weight |
372.852 g/mol |
| SMILES |
OC([C@@]1(C2=C3C(=NNC2=O)CC(C[C@@]3(C[C@@]1(c1c(Cl)cccc1)[H])[H])(C)C)[H])=O |
| SPLASH |
splash10-0006-9001000000-aeb5bf635b98a20afb33 |
| Source of Spectrum |
H1-51-1524-5 |
| Wiley ID |
817347 |
