3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-2.9072 -1.3253 -1.8590 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 -4.0583 -0.3259 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 0.3126 1.5972 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 4.6995 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 3.3581 1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 1.6084 -1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 1.8200 -0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 0.4293 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -1.4163 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 -2.4614 -0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -3.7557 -1.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 2.5087 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 3.0513 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 1.1970 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 3.1138 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 1.3185 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 2.2732 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 3.5378 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 1.7702 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 1.1872 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4137 2.6797 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -0.0998 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 -0.0186 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 2.1807 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 -1.3180 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 -0.0759 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 0.8071 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -2.5124 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 -1.2703 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 -2.4887 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 -2.5169 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4861 -3.8363 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 -4.6199 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 -6.0794 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 2.3862 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 4.0435 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 0.8743 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 0.3956 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1268 3.4216 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2931 3.8558 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 0.3438 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 2.0121 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 3.1777 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.5295 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 3.7496 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1514 5.3821 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1718 2.8605 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 0.8665 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 -1.6297 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 -1.2517 3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -3.4096 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 -4.1768 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 -3.9780 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -6.3714 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -6.4301 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -6.5975 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 19 2 0 0 0 0
8 23 1 0 0 0 0
9 23 1 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 31 2 0 0 0 0
11 33 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
4.3 InChlKey
PLAVWQHGBMTMFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=C(C=CC(=N2)CC3(CCN(CC3)C(=O)C4=C(C(=CC=C4)Cl)Cl)C(=O)O)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
