3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.5981 -1.0417 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2937 -0.9628 0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 1.4803 1.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 -0.2334 -0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8997 -0.5301 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 -1.4272 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 -0.8068 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 1.2209 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7975 -0.6157 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 -1.5080 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 2.1473 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 -1.8353 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 -0.9071 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 -1.1434 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2414 -2.0358 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 -1.8534 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 3.4718 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3654 2.7785 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 3.8018 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -0.3240 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -0.4955 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 0.4765 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 -1.4375 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 -2.4618 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -0.0631 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 -1.6528 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 1.8802 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 -1.4566 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 -2.8630 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0970 -1.8589 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 -0.0700 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2766 -1.8395 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6076 -0.7180 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 -1.0008 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 -2.5862 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 -2.2636 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 4.2455 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 2.9832 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 4.8276 0.9289 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
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-2-[phenyl(pyridin-2-yl)methoxy]ethanamine
4.2 InChl
InChI=1S/C16H20N2O/c1-18(2)12-13-19-16(14-8-4-3-5-9-14)15-10-6-7-11-17-15/h3-11,16H,12-13H2,1-2H3
4.3 InChlKey
OKKTWMJPOLLMMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCOC(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
