3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-5.5878 0.2978 -0.2883 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 1.1473 -0.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 1.9869 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 -1.3836 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 -1.3944 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 0.7421 0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4696 -1.8870 0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8209 -1.9607 0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 1.2333 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.1774 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 1.5992 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 1.6270 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 0.8116 -1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 0.7837 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 1.2600 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 0.2459 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1812 -0.1169 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -1.0836 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7118 -1.3458 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -0.1681 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3771 -1.5813 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 0.9758 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 -2.9666 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 1.9577 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 0.5029 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 0.4606 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 2.2087 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -0.9307 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 -0.2408 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 -2.8413 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0776 -0.8285 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 -1.4824 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 1.4378 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 0.1929 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 0.5410 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1776 -3.7300 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 -3.0868 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8587 -3.1518 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5987 -1.3271 0.2644 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 10 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 19 2 0 0 0 0
8 39 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
4.2 InChl
InChI=1S/C15H16N2O5S/c1-3-21-13(18)8-22-10-5-4-9(6-11(10)20-2)7-12-14(19)17-15(16)23-12/h4-7H,3,8H2,1-2H3,(H2,16,17,19)/b12-7+
4.3 InChlKey
KGSKTLMBOLPOTC-KPKJPENVSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=N)S2)OC
4.5 lsomeric SMILES
CCOC(=O)COC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=N)S2)OC
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
