3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
5.0159 3.2809 0.1901 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 -2.6460 1.9326 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 -3.6263 3.6812 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2087 -1.5428 3.2616 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 -3.1966 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9620 0.2988 -2.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -1.3605 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 4.4554 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 2.4659 1.9878 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5231 1.8681 -0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3588 3.6821 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 1.3326 1.5336 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 0.7651 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9284 -3.2005 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 4.5732 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 5.4440 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 5.0704 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 4.9481 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 4.1825 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 3.5500 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 3.1454 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 2.3584 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 2.6608 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 1.6174 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1385 0.1939 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -1.2461 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 0.7694 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0943 -1.5586 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1561 -2.2673 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9076 -1.2049 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8636 -0.6458 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 -2.8922 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1470 -3.6008 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 -3.9133 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0347 -2.7045 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2487 -3.4875 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3890 -4.8683 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0371 -4.5470 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2980 -5.4162 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 -2.7372 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 4.5416 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 3.5404 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 5.4783 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 6.4727 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 6.0783 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5222 5.1730 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 5.6422 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 4.9712 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 2.9433 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 1.5586 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 0.2904 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7162 0.7885 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 2.1476 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 1.2232 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0785 -0.7612 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 -2.0369 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8743 -0.7515 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 -0.8885 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1669 -4.3959 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 -4.9539 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5408 -3.0505 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 -5.5164 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7596 -4.9238 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4239 -6.4897 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 32 1 0 0 0 0
5 40 1 0 0 0 0
6 27 2 0 0 0 0
7 31 2 0 0 0 0
8 11 1 0 0 0 0
8 19 2 0 0 0 0
9 12 1 0 0 0 0
9 20 2 0 0 0 0
10 23 1 0 0 0 0
10 27 1 0 0 0 0
10 53 1 0 0 0 0
11 23 2 0 0 0 0
12 24 2 0 0 0 0
13 24 1 0 0 0 0
13 31 1 0 0 0 0
13 54 1 0 0 0 0
14 35 1 0 0 0 0
14 38 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
4.2 InChl
InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
4.3 InChlKey
PRAAPINBUWJLGA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)CC(=O)NC2=NN=C(S2)CCCCC3=NN=C(C=C3)NC(=O)CC4=CC(=CC=C4)OC(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
