3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.5900 1.8984 -0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -1.6757 1.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 0.4620 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5800 1.3723 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 1.4061 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 0.4749 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 -0.9627 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 0.2721 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 0.6886 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2793 -1.3934 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 3.2671 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 1.8390 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 0.2836 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 0.7000 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -2.6983 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 0.4977 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -2.9391 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -3.4925 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2967 0.9220 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 0.9766 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 2.3781 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 2.0414 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 0.4016 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 0.1040 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 0.8295 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -0.7673 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 3.3145 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 3.9397 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 3.6739 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 0.8094 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 2.1600 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5244 2.4692 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 0.1253 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 0.8617 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 -3.0956 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3731 0.5054 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 -3.5168 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -4.5124 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
4.2 InChl
InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
4.3 InChlKey
IJHNSHDBIRRJRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC(C1=CC=CC=C1)C2=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
