3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 45 0 1 0 0 0 0 0999 V2000
-1.6231 1.3227 -0.0817 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 0.8777 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 0.9941 -0.9942 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -0.9075 0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 -1.1828 0.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 -0.7020 -0.8025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2774 0.6591 1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8252 -1.1017 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -0.0303 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 -1.7758 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 -0.4107 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3080 0.3512 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 1.6625 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 -0.0356 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 0.3626 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 -0.1070 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 -0.0510 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 1.1702 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 -1.2173 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 1.2250 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0953 -1.1623 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7580 0.0590 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 -1.1562 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 1.1947 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 -1.8503 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 -0.8053 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 -2.2917 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 -2.5352 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8641 -1.1467 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 0.0543 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -0.1166 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 1.1179 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 2.4555 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 2.1683 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2942 0.4440 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8304 -0.5079 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 2.1080 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -2.1801 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5496 2.1746 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6609 -2.0700 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8394 0.1014 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(1-azatricyclo[3.3.1.13,7]decan-4-yloxy)-5-phenyl-1,3,4-thiadiazole
4.2 InChI
InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2
4.3 InChIKey
QZDCYUCETTWCMO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CN(C2)CC1C3OC4=NN=C(S4)C5=CC=CC=C5
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)
