3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-1.3380 1.4761 -0.6651 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 2.3701 -2.0508 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4081 -0.5666 0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 -1.1729 1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4041 -0.9884 -2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0495 -2.7589 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 0.4530 -0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 0.1908 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 0.1646 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -0.2968 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 0.0197 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 -0.3825 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 1.4227 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -1.0903 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 1.2198 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 -0.3175 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -1.3452 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 0.9648 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 -0.5333 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 0.9803 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 -0.1255 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 1.3880 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4480 0.8352 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2994 0.2220 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -1.5402 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5425 -0.5887 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -1.2138 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 -1.9418 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9942 2.2592 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 -2.3496 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 1.8027 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8139 1.4216 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 -0.5487 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1444 2.1360 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4744 1.1527 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8529 0.5060 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5709 1.1241 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2546 -0.0094 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0307 -0.9017 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2855 -1.5017 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0302 -1.6715 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 10 2 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 2 0 0 0 0
12 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 26 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
4.2 InChl
InChI=1S/C19H15NO4S2/c1-2-24-14-9-7-13(8-10-14)20-17(21)16(26-19(20)25)11-12-5-3-4-6-15(12)18(22)23/h3-11H,2H2,1H3,(H,22,23)/b16-11-
4.3 InChlKey
WJSJMOKDTWAYQO-WJDWOHSUSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CC=C3C(=O)O)SC2=S
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=CC=C3C(=O)O)/SC2=S
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
