3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-6.7514 -0.6818 -1.3475 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -2.5187 -0.0649 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4623 -1.8186 1.6574 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4166 -2.3235 -0.1811 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 0.3106 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 0.3285 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 -0.2677 -0.8291 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 -0.3400 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9629 0.3588 0.9844 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2591 0.1146 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3316 0.4841 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 1.4785 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6040 -0.8545 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0989 1.6375 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1994 -0.6933 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 0.2526 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 0.6460 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6716 0.7174 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 -0.3066 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 1.9538 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 0.6441 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 0.1090 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7996 0.0523 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 -1.7131 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9640 2.3128 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9435 1.3620 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0760 -0.0100 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2902 -0.4264 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5145 -0.8081 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 0.8652 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 1.1398 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 2.4532 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 -1.3043 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -1.5574 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 2.1288 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4678 2.2985 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3061 -1.6653 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 -0.4108 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 1.1216 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 2.7102 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 0.9991 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5744 -0.6724 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 3.3330 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8184 1.6418 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4048 -0.5786 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5252 -1.8814 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5945 -0.2608 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 27 2 0 0 0 0
10 28 2 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 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
28 29 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-5-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]-1,3,4-thiadiazole
4.2 InChl
InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3
4.3 InChlKey
NVUJDKDVOZVALT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(S1)C2=NN=C(C=C2)N3CCC(CC3)OC4=CC=CC=C4C(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
