3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
3.6305 1.4791 0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -4.2017 0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0319 -1.6774 -0.0919 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3158 0.2244 -1.1067 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3213 0.1436 1.0721 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 1.5109 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 3.0112 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 1.2830 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 -0.5325 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -1.0628 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9148 2.1422 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.1550 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 1.8873 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6565 1.8611 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 1.8104 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 0.8171 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 -0.7791 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 -0.8098 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 -2.1640 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 -2.1946 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -2.8718 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 0.7549 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -0.1220 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6994 -0.3544 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 3.1895 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6213 2.6152 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2637 0.8947 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 1.9978 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 1.9525 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 2.5869 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1161 0.8678 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 0.2067 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 0.1914 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 -0.2364 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 -0.2907 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3334 -2.6917 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 -2.7461 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 15 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 22 2 0 0 0 0
10 23 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
4.2 InChl
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
4.3 InChlKey
IANUJLZYFUDJIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)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
