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
-5.5690 0.3580 0.3197 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1584 -2.1056 -0.4869 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5884 1.1426 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 1.8916 -1.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 -1.3746 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -1.3666 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 0.6984 -0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 -1.8380 -0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 1.2612 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 1.1831 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.5594 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 1.5984 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 0.8848 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 0.8457 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 1.3008 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 0.2914 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 -0.1148 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 -1.0434 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 -0.1817 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 -1.2998 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3992 -1.5850 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.8366 -2.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -2.9424 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 1.8938 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3814 0.6206 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 0.5585 2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 2.2550 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3762 -0.1920 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 -0.9427 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -2.7953 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 -1.5456 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0943 -0.8029 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 0.3936 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 0.0679 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 1.2567 -3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9036 -3.1365 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0236 -3.0035 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 -3.7339 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 30 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 19 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-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
4.2 InChl
InChI=1S/C15H15NO5S2/c1-3-20-13(17)8-21-10-5-4-9(6-11(10)19-2)7-12-14(18)16-15(22)23-12/h4-7H,3,8H2,1-2H3,(H,16,18,22)/b12-7+
4.3 InChlKey
QHPJWPQRZMBKTG-KPKJPENVSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)OC
4.5 lsomeric SMILES
CCOC(=O)COC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=S)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
