3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-1.4354 -2.7202 0.0538 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1359 -0.9578 -0.0179 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4450 3.7621 -0.1287 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -4.3745 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 -2.7625 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 2.3549 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 -0.1605 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -0.8608 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 1.5758 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 2.7947 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 2.7327 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 0.0360 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 1.2179 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 1.1639 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 0.4481 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.3940 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -0.7562 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 4.0203 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3263 1.5875 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 -2.1349 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 -1.0993 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 -3.0635 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 0.3352 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 0.2407 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 1.5875 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -5.4025 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3126 1.3983 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 2.7450 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 2.6504 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 -6.7522 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5180 1.9982 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 3.0691 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 3.0878 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1514 3.5924 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 1.5023 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 1.4103 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 0.1767 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 0.0812 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 4.3744 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 3.8301 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7786 4.8359 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1030 1.3053 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 1.8883 -2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 0.6906 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9322 -1.6870 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 1.7176 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -5.3215 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -5.2813 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3959 1.3248 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 3.7205 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 -6.8377 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 -6.8772 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -7.5628 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[4-(diethylamino)phenyl]-2-(2,4-difluoroanilino)-1,3-thiazole-5-carboxylate
4.2 InChl
InChI=1S/C22H23F2N3O2S/c1-4-27(5-2)16-10-7-14(8-11-16)19-20(21(28)29-6-3)30-22(26-19)25-18-12-9-15(23)13-17(18)24/h7-13H,4-6H2,1-3H3,(H,25,26)
4.3 InChlKey
UZNNDDDSGCMQOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)C2=C(SC(=N2)NC3=C(C=C(C=C3)F)F)C(=O)OCC
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
