3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-3.8664 -1.5204 0.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 0.2829 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6582 -0.4053 0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0731 0.8705 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 -0.0039 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7171 1.0539 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -1.2112 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 1.4635 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 -0.7940 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 0.4261 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 -1.4362 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 0.7516 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -0.6248 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 1.6199 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 -0.4819 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 1.7627 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 0.7119 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -2.4651 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 0.4303 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 1.9720 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 0.6683 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 -1.7019 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -1.9599 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 2.0081 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 2.1459 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -1.6814 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -0.4458 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 -1.6350 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -1.1503 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -2.3995 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5565 0.4308 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 1.4171 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 1.3249 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 -1.5550 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 2.4530 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 2.6969 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 1.7403 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6670 0.1193 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 -1.9761 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 -2.9747 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9166 -3.2094 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 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 2 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
4.2 InChl
InChI=1S/C14H23N3O/c1-16(2)11-6-8-17(9-7-11)12-4-5-13(15)14(10-12)18-3/h4-5,10-11H,6-9,15H2,1-3H3
4.3 InChlKey
STOCRCLYMPKTEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1CCN(CC1)C2=CC(=C(C=C2)N)OC
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
