3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.1976 -0.2208 -0.1679 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 3.3738 0.7320 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -0.0653 -1.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -0.8903 0.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -0.6970 -1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9838 -0.2707 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4425 -3.0828 -0.0750 O 0 5 0 0 0 0 0 0 0 0 0 0
4.2909 -3.1573 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 1.4687 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 0.9959 -0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 -2.5154 0.0844 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.9343 -0.2351 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -0.1438 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 -0.3378 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1962 -0.1554 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 1.8318 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 -0.2581 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7116 1.6112 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 0.9377 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 -0.3493 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 2.9006 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 -0.4495 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 1.6711 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 -1.1033 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 1.0172 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 -0.3698 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 0.0366 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6277 -1.5430 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 -0.0545 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 2.1180 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -0.4021 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 -0.4273 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 3.5812 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 -1.0102 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 2.7506 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2293 1.5879 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 -0.8450 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 -0.8580 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9558 0.9574 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3798 0.0960 -3.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6868 -1.3862 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1955 -2.1740 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5435 -2.0396 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 20 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
M CHG 2 7 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
4.3 InChlKey
NDPBMCKQJOZAQX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC
4.5 lsomeric SMILES
-
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
