| SpectraBase Spectrum ID |
DDDf4YbWbb2 |
| Name |
(1S,2R)-2-(2-oxoethyl)cycloheptyl 2-nitrobenzoate |
| Appearance |
Orange oil |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
305.126322711 u |
| Formula |
C16H19NO5 |
| InChI |
InChI=1S/C16H19NO5/c18-11-10-12-6-2-1-3-9-15(12)22-16(19)13-7-4-5-8-14(13)17(20)21/h4-5,7-8,11-12,15H,1-3,6,9-10H2/t12-,15+/m1/s1 |
| InChIKey |
BSFJQINTULRVFS-DOMZBBRYSA-N |
| Instrument Name |
Agilent 7890A-5975 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/chem.201801434 |
| Molecular Weight |
305.330 g/mol |
| Optical Rotation |
[a]D20 = +36.6 (c = 1.0, CH2Cl2) |
| Quality |
539 |
| Reported Formula |
C16H19NO5 |
| SMILES |
[C@@]1(OC(C2=CC=CC=C2[N+]([O-])=O)=O)(CCCCC[C@@]1(CC=O)[H])[H] |
| SPLASH |
splash10-0v00-9200000000-1dcf54eb46ccbec4ec4b |
| Sample Comments |
82% ee |
| Source of Spectrum |
QE-24-SM15-4p (DOI: 10.1002/chem.201801434) |
| Wiley ID |
1900251 |
