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
-6.9269 3.3340 0.5102 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6494 3.7197 -1.1993 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8695 3.9678 0.8151 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -4.1393 -1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 -2.2418 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -2.4655 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 1.5862 -0.8471 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 2.7518 -1.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6842 4.5549 -0.8295 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 -0.2543 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -0.0946 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -1.3925 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 -1.4240 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 -2.6882 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9349 1.0486 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -3.2456 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8530 1.6296 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -2.9841 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 2.8156 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -2.0611 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6134 -3.6580 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 3.3420 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8765 -1.8116 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 -3.4085 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 -2.4854 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 -0.9218 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 0.0388 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -0.5530 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 1.7372 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 1.3683 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8976 0.7765 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 3.1583 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -0.5578 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 0.6569 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 0.2663 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -1.1121 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6804 -1.5598 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -1.7587 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -1.2902 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 -3.4632 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -3.0527 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 1.1836 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1722 3.3038 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -1.5337 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -4.3786 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -1.1043 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 -3.9359 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0015 5.1985 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 4.9336 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 -0.2249 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -1.2972 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 2.1003 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7683 1.0543 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 25 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 16 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 22 2 0 0 0 0
9 22 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 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 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 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
4.2 InChl
InChI=1S/C23H21F3N4O2/c24-23(25,26)17-3-7-19(8-4-17)32-18-5-1-16(2-6-18)22(31)30-13-11-15(12-14-30)20-9-10-21(27)29-28-20/h1-10,15H,11-14H2,(H2,27,29)
4.3 InChlKey
RGYMFGHHIDRCBN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=NN=C(C=C2)N)C(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)C(F)(F)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
