3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
4.1336 3.0567 -1.4719 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -2.3605 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 0.4318 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3052 -1.2930 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 -0.3497 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -1.4446 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 0.5669 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 1.4338 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 -0.3926 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 1.8362 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 0.6345 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -2.2126 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -0.2478 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 -1.4855 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -0.5672 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.6017 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 -0.8647 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 1.4734 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 0.0069 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 1.1760 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 -0.8412 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 -2.1720 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 -0.9970 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 1.1347 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4599 1.2918 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 2.3079 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 1.0141 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -1.0839 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -0.9626 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2526 2.7131 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0736 2.0835 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7668 0.2409 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9315 0.9294 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0219 -2.7616 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4919 -2.9470 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 0.4221 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 -0.7491 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 0.8285 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 -1.7726 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 -0.2247 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 1.8444 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-bromophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
4.2 InChl
InChI=1S/C16H21BrN2O/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18/h3-5,12,15H,1-2,6-11H2
4.3 InChlKey
OWGLFIKZKQOYHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=CC=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
