3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-7.3591 0.4258 -0.4319 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 1.0342 -1.0937 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 2.1993 -2.3194 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 -1.2030 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 -2.2303 -0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 -1.2981 1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 0.2905 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 0.1843 -0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7620 0.5940 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 1.9476 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 0.5895 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 -1.1958 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 -0.4759 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.1628 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 -0.1532 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4495 -0.7279 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -0.4500 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.5320 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -1.1770 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8687 0.7945 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8638 -0.9144 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 0.0713 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 0.8780 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 -0.1462 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5557 2.2275 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 1.9332 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 2.7380 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7596 1.2710 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5692 0.9063 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6992 -0.4116 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -1.4740 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 -2.1104 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 1.1014 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -1.9480 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 1.5657 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -1.4872 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7+
4.3 InChlKey
COHIEJLWRGREHV-YRNVUSSQSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=S
4.5 lsomeric SMILES
CC(C)C(C(=O)O)N1C(=O)/C(=C\C2=CC=C(C=C2)Br)/SC1=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
