Chemotion Repository

New to the Repository? Check the Settings and Preparation guide. Starting your research? Review our How to provide data instructions. Learn more in How-To section, and feel free to reach out via or

Click to enable zooming

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

Formula: C₂₀H₂₃F₃N₆O₂

Canonical SMILES:
O=C(OC(C)(C)C)NCCn1cnc2c1ncnc2NCc1cccc(c1)C(F)(F)F

InChI:
InChI=1S/C20H23F3N6O2/c1-19(2,3)31-18(30)24-7-8-29-12-28-15-16(26-11-27-17(15)29)25-10-13-5-4-6-14(9-13)20(21,22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,24,30)(H,25,26,27)

InChIKey:
LZLOWOKZZGJPIW-UHFFFAOYSA-N

Exact Mass:

Crosslinks:

Published on 2014-05-27

1H nuclear magnetic resonance spectroscopy (1H NMR)

Authors: Simone Gräßle - Nicole Jung

Analysis DOI:

Analysis ID:

Content:

1H NMR (400 MHz, Chloroform-d), δ = 8.32 (s, 1 H), 7.60 - 7.58 (m, 2 H), 7.52 (d, J = 7.7 Hz, 1 H), 7.47 (d, J = 7.9 Hz, 1 H), 7.37 (t, J = 7.7 Hz, 1 H), 6.99 (bs, 1 H), 5.24 (bs, 1 H), 4.88 (bs, 2 H), 4.27 (bs, 2 H), 3.51 (bd, J = 5.8 Hz, 2 H), 1.35 (s, 9 H).

Datasets

Formula: C20H23F3N6O2

Canonical SMILES: O=C(OC(C)(C)C)NCCn1cnc2c1ncnc2NCc1cccc(c1)C(F)(F)F

InChI: InChI=1S/C20H23F3N6O2/c1-19(2,3)31-18(30)24-7-8-29-12-28-15-16(26-11-27-17(15)29)25-10-13-5-4-6-14(9-13)20(21,22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,24,30)(H,25,26,27)

InChIKey: LZLOWOKZZGJPIW-UHFFFAOYSA-N