3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.1437 0.2654 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -0.2651 -0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 0.4052 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -0.4053 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 -0.9602 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 1.4408 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2492 0.9599 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -1.4409 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -1.4437 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 0.9435 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 1.4436 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -0.9434 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -0.4005 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 0.4004 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 0.0004 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 0.7774 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 -0.7776 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4554 -1.7152 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5222 -0.8857 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1845 1.6885 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 2.3699 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 1.7148 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 0.8851 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -1.6888 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 -2.3699 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 -1.6786 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 -2.3741 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8922 1.6835 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 0.8499 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1767 1.6788 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 2.3739 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 -1.6835 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -0.8496 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9721 -0.2740 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4131 -0.7545 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9736 0.2735 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 0.7547 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 15 2 0 0 0 0
2 4 1 0 0 0 0
2 15 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
-
4.2 InChI
InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2
4.3 InChIKey
QOSSAOTZNIDXMA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N=C=NC2CCCCC2
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)
