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

Formula: C₁₃H₁₇N₇

Canonical SMILES:
CC(n1cnc2c1ncnc2NCCc1nc[nH]c1)C

InChI:
InChI=1S/C13H17N7/c1-9(2)20-8-19-11-12(17-7-18-13(11)20)15-4-3-10-5-14-6-16-10/h5-9H,3-4H2,1-2H3,(H,14,16)(H,15,17,18)

InChIKey:
XQPQVJCRSFETLW-UHFFFAOYSA-N

Exact Mass:

Crosslinks:

Published on 2014-05-27

1H nuclear magnetic resonance spectroscopy (1H NMR)

Author: Simone Gräßle

Analysis DOI:

Analysis ID:

Content:

1H NMR (400 MHz, Chloroform-d), δ = 8.07 (s, 1 H), 7.68 (s, 1 H), 7.41 (s, 1 H), 6.80 (s, 1 H), 6.63 (s, 1 H), 4.55 (q, J = 6.8 Hz, 1 H), 3.60 (bs, 2 H), 2.73 (t, J = 7.0 Hz, 2 H), 1.34 (d, J = 6.8 Hz, 6 H).

Datasets

Formula: C13H17N7

Canonical SMILES: CC(n1cnc2c1ncnc2NCCc1nc[nH]c1)C

InChI: InChI=1S/C13H17N7/c1-9(2)20-8-19-11-12(17-7-18-13(11)20)15-4-3-10-5-14-6-16-10/h5-9H,3-4H2,1-2H3,(H,14,16)(H,15,17,18)

InChIKey: XQPQVJCRSFETLW-UHFFFAOYSA-N