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
-3.3503 1.6183 -2.0427 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0370 -0.7086 -0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 1.4970 0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 0.5520 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 0.7316 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 -0.2326 -1.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 0.4217 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3038 -0.8426 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 1.6172 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 -0.6085 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 1.7973 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 0.5257 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 0.0771 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0188 -0.9492 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 0.3832 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 -0.8194 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 -1.6063 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -1.2140 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8318 -2.2400 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9676 0.2723 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 -1.6728 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -1.1690 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 1.4536 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 2.5401 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 -0.4044 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -1.5126 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 2.6001 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.0890 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 1.4249 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 -1.2717 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8497 -0.1273 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 -0.5689 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 -2.4002 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0617 -1.6948 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9171 -2.3606 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 -2.9457 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3938 -2.5116 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 15 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 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
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(2-chloropyridin-3-yl)amino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-8-5-10(6-9-17)16-11-4-3-7-15-12(11)14/h3-4,7,10,16H,2,5-6,8-9H2,1H3
4.3 InChlKey
UBZFNANLUWYHJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(CC1)NC2=C(N=CC=C2)Cl
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
