3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
3.0931 -2.2356 -1.2465 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 2.0051 1.7479 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.5241 1.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5576 -0.1871 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.8629 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -1.6071 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 -2.0550 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -0.7846 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -0.8880 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 0.3397 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 0.8903 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 2.1088 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 1.2416 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 -0.8866 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3327 -0.0470 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 -0.5910 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 1.2848 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 0.1969 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 2.0727 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3648 1.5289 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 -2.5003 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 -2.8080 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 -2.5378 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -0.3585 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -1.4484 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -0.2201 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -1.3042 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 0.8362 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 1.0563 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 0.5520 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 -0.2617 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 2.6606 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 1.8826 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 2.8213 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 1.6943 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1244 0.3543 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1654 1.9622 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 -0.2113 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 3.1124 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 2.1424 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 31 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 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 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 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 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
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dichloro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
4.2 InChl
InChI=1S/C15H20Cl2N2O/c1-10(2)19-8-6-11(7-9-19)18-15(20)14-12(16)4-3-5-13(14)17/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)
4.3 InChlKey
OUZZSIOQTSNTTI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCC(CC1)NC(=O)C2=C(C=CC=C2Cl)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
