3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.4233 1.2164 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 1.3374 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 -2.0273 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 0.2778 0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9280 0.6323 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -1.1057 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 0.4656 2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 0.9159 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 1.6051 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 -0.1735 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 1.7612 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -1.3445 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 0.1494 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 2.0841 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 1.2783 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 -2.6108 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 0.0090 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 2.3612 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -3.2465 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -3.5855 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 1.5199 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -0.1055 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 0.1291 2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 1.3363 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 -0.1486 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 1.3188 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 2.6819 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8697 -1.0579 1.1923 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3177 2.4131 -0.8748 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -0.5804 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 -0.4782 0.4205 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5784 2.9631 -1.6280 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4998 1.5297 -0.9903 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4172 -2.8371 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 -0.7856 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 -0.1828 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4638 -0.1013 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 3.3514 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 2.3968 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0353 2.1756 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 -3.9705 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9786 -4.5791 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
M ISO 5 28 2 29 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-2-[1-(2,3,4,5,6-pentadeuteriophenyl)-1-pyridin-2-ylethoxy]ethanamine
4.2 InChl
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/i4D,5D,6D,9D,10D
4.3 InChlKey
HCFDWZZGGLSKEP-NPMXJOAUSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C)(C2=CC=CC=N2)OCCN(C)C)[2H])[2H]
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
