3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
7.1822 3.4301 -0.8268 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 0.6909 0.4683 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 -0.3496 0.2591 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 1.1201 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 1.3756 1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 -4.0736 0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -0.9166 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 -2.6674 0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 0.3925 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 0.8470 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 0.5596 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 1.4577 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -0.2244 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8835 1.1764 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 0.1050 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 1.6219 2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 -0.6699 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9050 -0.5055 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 -1.3548 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -1.7034 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 -2.9650 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -1.6530 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -0.4344 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 0.0173 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 0.2663 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 1.1692 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9342 1.4183 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 1.8697 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 1.8160 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -0.4303 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 1.3150 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4279 0.2225 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3168 2.0965 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 -1.1547 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6194 -0.8548 -2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2565 -3.3962 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -2.5658 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -0.5186 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 -0.0738 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 1.5076 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3417 1.9525 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
6 21 2 0 0 0 0
7 19 2 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 28 2 0 0 0 0
26 40 1 0 0 0 0
27 28 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(NZ)-N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]naphthalene-1-sulfonamide
4.2 InChl
InChI=1S/C20H13BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-12H,(H,22,23,24)/b17-12-
4.3 InChlKey
CGDLWHGPJPVPDU-ATVHPVEESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)N=C3NC(=O)C(=CC4=CC=C(C=C4)Br)S3
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)/N=C\3/NC(=O)/C(=C/C4=CC=C(C=C4)Br)/S3
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
