3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-6.0584 -2.5076 1.7106 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 0.3880 -1.9811 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8001 -1.2700 -0.3463 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.3821 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 1.1744 -0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -0.5977 -0.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 -0.7709 -0.9738 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5893 -0.4268 1.3696 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 -0.2088 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 0.8815 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 -0.8733 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6492 1.8755 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 0.1682 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 -1.2404 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0289 1.5157 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -1.5553 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 0.7804 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -0.8679 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 -0.3781 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1957 1.2467 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 -1.0750 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3846 0.5499 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6534 -0.6109 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7880 0.1844 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2178 -0.1491 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6524 0.3538 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9630 1.0313 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.4222 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.4460 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -1.5585 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 -1.4609 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 2.5985 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 2.4381 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 0.6959 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 -0.3325 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 -1.9952 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -1.7505 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 -0.1320 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -2.3263 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7223 -2.0647 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 -0.7363 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 2.1500 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1011 0.9106 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0354 0.5421 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8232 -0.0690 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7391 0.3020 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2503 1.5414 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9273 1.7910 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 18 2 0 0 0 0
7 25 1 0 0 0 0
8 18 1 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 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 13 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 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
4.3 InChlKey
WAAXKNFGOFTGLP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F
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
