3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-0.5033 -3.1710 0.8432 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -4.2827 1.6964 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -1.0935 -2.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 3.1579 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 1.9500 -2.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 2.6216 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 3.0771 -0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -2.5400 -0.3951 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 2.4312 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 0.0112 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8415 -1.3938 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0998 1.0700 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -2.4685 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5903 2.4874 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -1.8296 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 2.7317 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 -3.3227 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3760 -2.0941 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 -1.5529 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 2.5279 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 -1.7766 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 2.1884 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 2.9635 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -0.9297 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 -2.8357 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 -2.2009 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 2.2844 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -1.1418 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 -3.0478 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 3.0595 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 2.7198 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0149 -2.4278 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 2.8276 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 0.0456 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 0.2314 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 -1.6082 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8958 -1.4214 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 0.8617 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1507 1.0100 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1547 -2.2447 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 -3.4381 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 2.7275 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 3.2038 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 2.1033 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -0.8843 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 1.8479 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 3.2439 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -0.1105 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 -3.5041 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 -0.4779 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -3.8773 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 3.4131 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9579 -3.0980 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6814 -2.8728 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 -1.4850 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 1.6641 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 2.6936 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 27 1 0 0 0 0
5 56 1 0 0 0 0
6 33 1 0 0 0 0
6 57 1 0 0 0 0
7 33 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 30 2 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 32 1 0 0 0 0
27 31 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-4-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
4.2 InChl
InChI=1S/C24H24N2O5S2/c1-15-6-8-16(9-7-15)13-20-22(29)26(24(32)33-20)12-4-2-3-5-21(28)25-17-10-11-18(23(30)31)19(27)14-17/h6-11,13-14,27H,2-5,12H2,1H3,(H,25,28)(H,30,31)/b20-13-
4.3 InChlKey
RNICWTYEMLCCAS-MOSHPQCFSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCCCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O
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
