3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
5.6204 0.4261 0.3154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 -3.6700 -1.1679 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 0.7355 1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 -1.4406 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -0.1863 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -1.7360 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -2.6474 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 -3.2058 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3409 -3.5925 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 -0.0302 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 0.9377 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9462 1.3103 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.6812 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 2.4651 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 2.1258 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.5785 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 0.8179 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 3.1213 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -0.4349 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 0.2605 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 2.9231 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 1.7176 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 -1.1443 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 -1.5625 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -3.1762 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 -2.4727 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 -3.8433 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -3.3153 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 -3.2827 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0342 -4.5967 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 1.6999 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 0.5490 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 3.1646 -0.7407 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2693 3.0086 -2.1926 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0338 -4.6255 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 -1.1037 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 1.3673 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 4.0693 -0.8727 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8525 -0.8685 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 3.6891 0.4819 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2451 1.4989 1.6659 H 1 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 11 1 0 0 0 0
3 22 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 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
M ISO 5 33 2 34 2 38 2 40 2 41 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
13-chloro-5,6,7,9,9-pentadeuterio-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
4.2 InChI
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2/i1D,2D,3D2,9D
4.3 InChIKey
JAUOIFJMECXRGI-ZMXCGMLLSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
4.5 Isomeric SMILES
[2H]C1=C(C2=C(C(=C3CCNCC3)C4=C(CC2([2H])[2H])C=C(C=C4)Cl)N=C1[2H])[2H]
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)
