3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-2.3404 0.4596 0.1294 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 0.1061 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0422 1.2327 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 -0.8234 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 -2.0573 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 3.3005 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3767 0.1173 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 -0.6657 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1371 0.4382 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2696 -0.6617 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 -0.1112 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 -0.6085 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 0.9174 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 -1.3867 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 0.6682 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 -0.8674 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -1.6360 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -1.9207 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 -0.6329 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 -3.1441 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 -0.1417 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 2.2336 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3371 1.8433 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1816 3.3403 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 1.0726 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 -1.6058 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 -0.9081 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 1.0526 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -0.4765 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 0.9952 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5730 -1.6234 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 -0.8593 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1764 -0.0945 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -2.1944 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 1.4941 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -2.6380 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 -3.2731 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -4.0343 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5334 -3.0969 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9521 1.4428 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 1.6212 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5518 3.7509 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6879 3.5754 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1541 3.8397 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 22 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 14 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 22 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
4.2 InChl
InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3
4.3 InChlKey
OGAZOYHQFBSRMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C#N)C
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
