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
3.8626 -0.9668 0.4303 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0317 1.7933 0.5377 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0820 -1.3741 1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 -1.8536 -0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 -1.4934 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3227 -1.0888 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 0.2243 -0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5541 0.5897 0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5171 -0.2655 -0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 0.6110 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 -0.0518 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -0.6173 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 0.8046 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 0.0239 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -0.4210 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.2552 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 -0.7002 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1139 -0.2583 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 2.0661 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4307 -0.0594 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 2.2650 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 1.2022 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9965 0.6141 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4164 -1.8737 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3303 1.0808 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8669 0.0041 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 1.5551 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -0.1163 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 0.1598 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5348 0.3063 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 -0.4892 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8156 -0.1774 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -0.9730 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 2.9030 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 1.3025 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2622 3.2471 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8682 1.3647 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 -1.5888 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4551 -2.3448 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7416 -1.2559 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1596 -2.6583 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3364 1.4702 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4776 -0.6237 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 35 1 0 0 0 0
9 23 2 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 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
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C17H17N3O4S2/c1-24-15-4-2-3-12(16(15)21)11-19-13-5-7-14(8-6-13)26(22,23)20-17-18-9-10-25-17/h2-10,19,21H,11H2,1H3,(H,18,20)
4.3 InChlKey
CENSVXZQMJBVHY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3
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
