This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C21H28O8S


Canonical SMILES:
CCS[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OCc1ccccc1)OC(=O)C
InChI:
InChI=1S/C21H28O8S/c1-5-30-21-20(28-15(4)24)19(26-11-16-9-7-6-8-10-16)18(27-14(3)23)17(29-21)12-25-13(2)22/h6-10,17-21H,5,11-12H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1
InChIKey:
IJZVXCYUBMKLKT-ADAARDCZSA-N
Exact Mass:
Crosslinks:   


Published on 2014-05-27This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

 

1H nuclear magnetic resonance spectroscopy (1H NMR) 
Author: Benjamin Goerling
Analysis DOI:
Analysis ID:
Content:   
7.37 –  7.24 (m, 5H, Ph), 5.12 (t, 1H, 3J  = 10.3 Hz, 4-H), 5.10 (t, 1H, 3J  = 10.1 Hz, 2-H), 4.65 (d, 1H, 2J  = 11.7 Hz, CHaHbPh), 4.61  (d, 1H, 2J  = 11.7 Hz, CHaHbPh), 4.42 (d, 1H, 3J  = 10.0 Hz, 1-H), 4.21 (dd, 1H, 2J  = 12.4 Hz, 3J = 5.2 Hz, 6a-H), 4.12 (dd, 1H, 2J  = 12.3 Hz, 3J  = 2.5 Hz, 6b-H), 3.72 (t, 1H, 3J = 9.3 Hz, 3-H), 3.62 (ddd, 1H, 3J  = 10.1 Hz, 3J = 5.2 Hz, 3J  = 2.5 Hz, 5-H), 2.79  –  2.64 (m, 2H, CH2CH3), 2.09 (s, 3H, CH3CO), 2.04 (s, 3H, CH3CO), 1.98 (s, 3H, CH3CO), 1.27 (t, 3H, 3J = 7.5 Hz, CH3CH2)
Datasets