3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-2.9290 -1.3516 -0.0362 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -0.3775 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 2.9570 -1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 2.3690 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 -2.3924 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7346 -0.4522 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 1.2118 0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 -0.9082 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -1.3426 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4504 -0.7657 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 -1.9001 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 -0.2497 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 -0.0304 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 0.9642 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 1.0738 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 -1.3540 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -1.2443 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 0.0820 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 0.9348 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -0.3978 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 2.1288 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 2.0700 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 -1.0249 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5888 0.0773 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 -1.4553 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -2.3101 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -1.7118 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 -0.0071 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4754 -0.4604 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 -2.8997 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2981 -1.5793 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7156 -1.9775 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 2.0203 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -2.3018 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 -2.1325 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6855 1.9782 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 3.0221 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5222 2.1128 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4558 3.7384 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4394 -2.7931 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 21 2 0 0 0 0
5 23 1 0 0 0 0
5 40 1 0 0 0 0
6 23 2 0 0 0 0
7 18 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
4.2 InChl
InChI=1S/C16H17NO5S/c1-8(2)7-22-12-5-4-10(6-11(12)15(18)19)14-17-9(3)13(23-14)16(20)21/h4-6,8H,7H2,1-3H3,(H,18,19)(H,20,21)
4.3 InChlKey
WSCLTDCYZOTAKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C(=O)O)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
