3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.3943 -0.0093 -0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 2.2073 0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 1.3621 -1.0680 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2934 0.9626 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -1.2326 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 0.3566 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 1.9459 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 -1.7935 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -0.3291 1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 -2.0774 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 0.2188 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 2.3429 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -1.6877 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 0.8852 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 -3.3160 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 0.6022 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -2.9031 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 1.2617 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -3.7234 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3798 1.1209 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 0.9679 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 2.8381 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 0.4791 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 1.9011 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 0.5852 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 1.2665 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 2.8791 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 -2.3451 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 -2.2077 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 0.2697 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 -0.2574 2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 1.9399 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 2.5331 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 3.3029 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -1.1398 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 0.9881 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3956 -3.9756 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 0.4968 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -3.2102 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 1.6596 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 -4.6754 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 1.4116 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 0.6201 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 0.1629 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 1.1361 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 3.7814 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 3.0873 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3278 2.1931 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 13 2 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
4.2 InChI
InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
4.3 InChIKey
ZSCDBOWYZJWBIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
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)
