3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-2.8657 -2.3022 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -0.0407 0.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 -0.1004 -0.9194 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -0.3878 2.4133 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4280 1.7149 1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 0.5728 3.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 1.8344 2.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 -1.4076 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 -2.4446 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 -1.7338 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 -3.1571 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 -3.1341 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 -1.3695 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9638 0.5930 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 2.0239 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 0.3847 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 2.9575 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 0.1677 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 4.4341 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -1.0551 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 1.1916 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 5.3393 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 -1.2567 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 0.9901 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 -0.2342 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 -0.4436 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 -0.1497 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 -0.9546 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -0.3654 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0700 -1.1702 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6022 0.3788 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 -0.8757 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -2.0012 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6852 -3.1727 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9897 -1.0333 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5893 -1.7007 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 -4.1732 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0547 -2.5983 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5675 -3.3306 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2092 -3.8867 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 2.2329 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 2.2054 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 1.4424 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8895 -0.1631 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6054 2.7296 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7033 2.7704 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 4.6230 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 4.6826 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -1.8814 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 2.1496 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1284 6.3892 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 5.1950 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3453 5.1365 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 -2.2181 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 1.7980 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -1.1908 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2054 -0.1411 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 -1.5675 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -1.0436 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 0.3576 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 8 1 0 0 0 0
2 14 2 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 31 2 0 0 0 0
5 7 2 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 60 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 2 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
32 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
4.2 InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
4.3 InChIKey
YOSHYTLCDANDAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
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)
