3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.1988 3.0458 -1.4452 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.8166 -2.3664 -1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 0.4299 -0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 -1.2833 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 -0.0078 1.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 -0.3425 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 -1.4496 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 0.5803 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 1.4434 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 -0.4007 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3619 1.8355 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8164 0.6223 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 -2.2088 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 -0.2259 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 -1.4812 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 -0.5563 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 0.6060 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4889 -0.8152 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 1.4619 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 1.1127 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 -0.8223 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 -1.0144 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 -2.1804 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 1.3150 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 1.1368 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 2.3195 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1488 1.0366 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 -1.0817 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 -0.9826 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0791 2.0917 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2643 2.7040 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9438 0.9031 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7730 0.2315 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -2.9524 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -2.7461 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 -0.7151 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 0.4477 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 0.8401 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 -1.7062 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5106 1.7374 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 18 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-bromopyridin-3-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
4.2 InChl
InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2
4.3 InChlKey
CQERVFFAOOUFEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=CN=C3)Br
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
