3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
0.7989 0.5788 0.1205 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 3.0308 0.3011 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -1.2547 0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -1.8429 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8012 3.0546 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2575 1.6323 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 0.4515 1.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 0.8371 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5449 0.7573 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 -0.8729 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.9600 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 1.3881 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -2.2510 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -2.1004 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 -1.7241 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -0.8169 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 -0.4271 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 1.8693 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -3.3412 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -3.0032 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0717 -1.1968 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 0.4526 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1405 -0.5011 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 1.7954 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 0.9493 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1521 -0.3158 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 1.3335 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3543 0.6102 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1225 1.8675 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 0.1593 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 1.8388 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -3.0275 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0766 -1.2987 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2711 2.8203 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 -4.2699 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -3.6272 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 -2.1753 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 0.7888 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6831 -1.4234 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8356 2.6644 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1076 -0.6340 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5939 2.3086 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0648 0.5537 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5675 3.6662 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 10 2 0 0 0 0
5 29 1 0 0 0 0
5 44 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
18 24 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 27 2 0 0 0 0
22 38 1 0 0 0 0
23 28 2 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
4.2 InChl
InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-
4.3 InChlKey
AEZGRQSLKVNPCI-UNOMPAQXSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)SC2=S
4.5 lsomeric SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=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
