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
0.4139 1.2334 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0960 1.3685 0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -3.6219 -0.6726 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 0.2965 0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9350 0.6400 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -1.0907 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4485 0.5010 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 0.9429 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7173 1.6260 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -0.1663 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 1.7588 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 -2.0820 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -1.3635 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 0.1462 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 2.0715 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 1.2651 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 -3.3196 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -2.6332 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 0.0370 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 2.3902 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -0.0793 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 1.5556 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 0.2207 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 -0.1182 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 1.3770 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 1.3277 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 2.7024 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 -1.0425 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3310 2.4107 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1994 -1.9436 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -0.6163 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 -0.4816 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 2.9427 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5093 1.5085 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -4.1277 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 -2.8962 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -0.7552 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5571 -0.1469 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -0.0854 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 3.3832 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 2.4139 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 2.2123 -0.1260 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 19 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
3 18 1 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
6 13 1 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 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 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 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 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
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine
4.2 InChl
InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-7-5-4-6-8-15)16-9-11-18-12-10-16/h4-12H,13-14H2,1-3H3
4.3 InChlKey
YAZZDVZUPDFXKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)(C2=CC=NC=C2)OCCN(C)C
4.5 lsomeric SMILES
-
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
