3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.0488 0.1438 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 1.4017 -0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 -0.1053 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -1.5112 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 0.9879 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 -1.2730 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 0.8430 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 0.9003 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -2.0489 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 0.7841 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 1.9582 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -1.9894 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 1.7601 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8109 -3.4629 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 1.5345 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 2.8069 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -3.3835 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 2.7083 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 -4.1241 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7653 2.0696 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 0.0356 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 0.0566 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9656 -1.5869 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -2.1704 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 0.4940 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 1.9159 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 -0.2579 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 1.1955 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 2.0449 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -1.4882 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 1.6931 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 -4.0631 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 1.1399 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 2.5939 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 3.5377 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -3.8818 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 3.3648 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 -5.2080 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 0.4142 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4851 1.9662 -1.4173 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2120 1.6307 0.2987 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6068 3.1403 -0.4346 H 1 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(trideuteriomethyl)propan-1-amine
4.2 InChl
InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/i1D3
4.3 InChlKey
HCYAFALTSJYZDH-FIBGUPNXSA-N
4.4 Canonical SMILES
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
