3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
2.9770 -0.1951 -1.4325 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 0.7000 -1.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 0.0070 0.6115 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1751 -0.3908 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 -0.4238 0.2951 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8033 0.3361 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 1.0591 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 -1.1505 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 1.6503 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 -0.5164 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6909 0.1225 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 1.2080 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -1.2991 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 1.2383 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -1.5170 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0372 2.4133 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6178 -2.4310 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 2.4304 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -2.8136 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 3.5942 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 -3.7169 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 3.6035 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1614 -3.9088 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -0.8535 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 -1.4749 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 1.2514 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 -0.2865 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 1.6738 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 1.0777 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 -1.1093 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8278 -2.2085 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 1.9370 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 2.5805 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 -1.2434 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 -0.2716 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -0.3680 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 1.1461 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 2.4845 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -2.3512 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 2.4572 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 -2.9842 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 4.5003 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -4.5641 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 4.5178 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 -4.9057 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-(1-azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
4.2 InChI
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
4.3 InChIKey
HOKDBMAJZXIPGC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53
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)
