3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.5626 -0.6281 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 1.8038 -0.3605 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 -0.7912 -1.1840 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 0.6392 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 -1.4346 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 1.6256 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -1.8744 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 -1.4024 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 1.6338 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 0.2162 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8605 -0.6529 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 -0.7939 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 0.1682 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 -0.0999 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 0.8623 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0534 0.7282 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 1.2081 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 0.4602 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -0.8919 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -2.3278 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 1.3023 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 2.5992 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -2.6141 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 -2.3875 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 -2.3465 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 -1.6876 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 1.8920 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 2.3583 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 0.0377 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 0.1522 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 1.1484 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 -1.1880 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -1.4341 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 0.2676 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 -0.2038 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2751 1.5036 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 1.2679 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-benzyl-1,4,7-triazonane
4.2 InChI
InChI=1S/C13H21N3/c1-2-4-13(5-3-1)12-16-10-8-14-6-7-15-9-11-16/h1-5,14-15H,6-12H2
4.3 InChIKey
FNJKRVYABOAQHB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCN(CCN1)CC2=CC=CC=C2
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
