3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.9062 -2.3768 -2.8262 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -2.6203 1.3695 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8097 4.3275 1.1909 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 3.1811 -0.2228 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 2.2530 1.6318 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 0.1103 1.5871 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 1.3323 -0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 1.5658 -1.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4155 -1.0558 1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 -0.9516 1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5231 0.1547 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4633 -0.4583 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -1.4250 0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 -0.9141 -0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0970 -0.5570 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -1.0135 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 0.5581 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 0.8749 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 0.3454 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 0.4424 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -0.7512 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 -1.6537 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 2.6495 -0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1813 -1.7510 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 -1.7581 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8109 0.7035 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 -0.8724 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 3.1028 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 3.5702 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 -1.0506 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 -1.7016 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -0.5179 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 -1.8198 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4780 -0.6361 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0595 -1.2869 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5255 1.9376 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5882 0.5470 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 1.3027 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1017 2.6698 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 -2.6122 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4040 -1.8089 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5196 -2.7688 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9417 -0.3516 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9235 1.0694 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6785 1.2586 -2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1262 3.5719 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 3.2303 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 4.5974 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3746 -1.0559 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2367 -1.5379 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7226 -2.3241 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1053 -0.2212 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1398 -1.3787 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 22 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 32 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 17 2 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 27 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
14 27 1 0 0 0 0
14 30 1 0 0 0 0
14 49 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 25 1 0 0 0 0
18 26 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 51 1 0 0 0 0
34 35 2 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-6-fluorophenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
4.2 InChl
InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
4.3 InChlKey
KNVJMHHAXCPZHF-JTQLQIEISA-N
4.4 Canonical SMILES
CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)OC(C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO
4.5 lsomeric SMILES
CCN1C(=NN(C1=O)C2=C(C=C(C(=C2)O[C@@H](C)C(F)(F)F)C(=O)NC3=C(C=CC=C3Cl)F)F)CO
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
