3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-2.7288 0.9775 -0.3464 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -0.2719 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2772 2.0829 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5855 0.2868 -0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 -1.4953 0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 3.1906 0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 -0.1375 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -0.8308 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6210 -0.3218 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5229 -0.6636 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.2903 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 -0.3865 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 0.8910 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 -1.5193 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 0.8428 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 -1.5674 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -0.4368 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 -1.1748 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 0.1186 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 -2.2271 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 2.1610 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 0.7720 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6053 0.9394 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8555 -0.7075 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 -1.9042 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 0.1755 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 -1.3824 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1253 0.1094 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4835 -0.1510 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 -0.4975 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7206 -1.7375 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 -2.4481 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 1.7879 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1907 -2.5374 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5304 -2.4310 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 -3.1632 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 -1.9241 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1381 2.5108 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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 22 1 0 0 0 0
3 38 1 0 0 0 0
4 22 2 0 0 0 0
5 17 2 0 0 0 0
5 18 1 0 0 0 0
6 21 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 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 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 21 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
4.2 InChl
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
4.3 InChlKey
BQSJTQLCZDPROO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
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
