3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.0311 1.9033 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 -1.2019 -0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -0.6336 1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3663 1.4259 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 0.8504 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 0.2099 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 1.2994 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 3.0927 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 -0.2789 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 0.2142 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 0.2369 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 0.1592 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 -0.2351 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0086 -0.8536 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -1.6371 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -1.6049 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 -1.1902 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2151 -1.7567 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 1.1780 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 2.2247 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 0.5394 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 -0.0420 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -0.6484 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 0.4393 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 2.1881 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 1.5698 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 3.8266 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 3.6142 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 2.8645 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 0.9826 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 0.8675 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3593 0.1407 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5798 -0.9396 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 -2.3812 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 -2.2832 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 -1.5723 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9435 -2.5543 -0.1995 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 8 1 0 0 0 0
2 9 1 0 0 0 0
2 15 2 0 0 0 0
3 10 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 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 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
4.2 InChl
InChI=1S/C15H19N3/c1-18(12-8-14-6-2-4-10-16-14)13-9-15-7-3-5-11-17-15/h2-7,10-11H,8-9,12-13H2,1H3
4.3 InChlKey
PQHKIDBZBKQYMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCC1=CC=CC=N1)CCC2=CC=CC=N2
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
