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

Formula: C23H28Cl3NO8


Canonical SMILES:
C=CCO[C@@H]1O[C@H](COCc2ccccc2)[C@H]([C@@H]([C@H]1NC(=O)C(Cl)(Cl)Cl)OC(=O)CCC(=O)C)O
InChI:
InChI=1S/C23H28Cl3NO8/c1-3-11-33-21-18(27-22(31)23(24,25)26)20(35-17(29)10-9-14(2)28)19(30)16(34-21)13-32-12-15-7-5-4-6-8-15/h3-8,16,18-21,30H,1,9-13H2,2H3,(H,27,31)/t16-,18-,19-,20-,21-/m1/s1
InChIKey:
QAADRPZZXHPPSN-GHRYLNIYSA-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:   
7.30  –  7.18 (m, 5H, Ph), 6.97 (d, 1H, 3J = 9.1 Hz, NH), 5.76 (dddd, 1H, 3Jtrans = 17.0 Hz, 3Jcis = 10.7 Hz, 3J = 6.0 Hz, 3J = 5.0 Hz, CH2CH=CH2), 5.18 (dq, 1H, 3Jtrans = 17.2 Hz, 2J and 4J = 1.5 Hz, CH2CH=CHcisHtrans), 5.18 (dd, 1H, 3J = 10.8 Hz, 3J = 8.9 Hz, 3-H), 5.08 (dq, 1H, 3Jcis = 10.5 Hz, 2J and 4J = 1.5 Hz, CH2CH=CHcisHtrans), 4.55 (d, 1H, 3J = 8.3 Hz, 1-H), 4.54 (d, 1H, 2J = 12.1 Hz, CHaHbPh), 4.50 (d, 1H, 2J = 12.1 Hz, CHaHbPh), 4.27 (ddt, 1H, 2J = 13.1 Hz, 3J = 4.9 Hz, 4J = 1.5 Hz, CHaHbCH=CH2), 3.99 (ddt, 1H, 2J = 13.1 Hz, 3J = 6.1 Hz, 4J = 1.3 Hz, CHaHbCH=CH2), 3.90 (ddd, 1H, 3J = 10.8 Hz, 3J = 8.8 Hz, 3J = 8.6 Hz, 2-H), 3.75  – 3.66 (m, 3H, 6-H + 4-H), 3.53 (ddd, 1H, 3J = 9.2 Hz, 3J = 4.7 Hz, 3J = 4.0 Hz, 5-H), 3.33 (sbr, 1H, OH), 2.72 – 2.67 (m, 2H, CH3COCH2CH2CO), 2.56 – 2.38 (m, 2H, CH3COCH2CH2CO), 2.08 (s, 3H, CH3COCH2CH2CO)
Datasets