3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-4.4927 5.0211 -0.7508 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 4.6099 1.3001 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 4.5788 -0.2728 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 -1.3360 -1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -1.2834 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 -1.4508 -0.7357 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 0.3700 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4677 0.8650 -0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5400 1.6776 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3983 0.4640 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -3.7891 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 -1.9593 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -2.7147 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 -0.9134 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 -3.2598 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -3.8814 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 -0.8382 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7297 -3.4202 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -2.5594 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 -3.8443 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 -2.1230 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 1.2200 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 -3.4078 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 -2.5472 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0751 2.3800 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 0.0787 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1661 3.2066 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 0.9582 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 2.7561 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8988 2.3208 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3789 2.8184 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 1.7961 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 4.2065 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -4.0739 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 -4.6869 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -2.1484 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -1.5391 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -3.0839 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -2.4960 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -0.6258 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -0.0196 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4775 -4.8160 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 0.7232 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1824 -2.2251 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 -4.5153 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 -3.7381 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 -2.2123 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 2.6514 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0712 4.1297 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 0.6020 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4908 3.0286 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2703 3.4221 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 2.0754 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 22 2 0 0 0 0
9 31 2 0 0 0 0
10 26 2 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide
4.2 InChl
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
4.3 InChlKey
BATCTBJIJJEPHM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4
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
