3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-0.3072 3.0767 0.5295 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 3.3102 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 4.1751 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -2.2236 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 1.8035 1.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 -0.6881 1.1689 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 0.9015 0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 -1.5521 0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 0.6929 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -0.5164 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0871 2.4542 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -0.1216 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 -1.3639 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -1.4965 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 0.0375 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 1.7891 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 2.6700 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 -2.4014 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 -1.0072 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 -2.2318 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -1.4602 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 -2.3381 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 1.3044 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 2.1854 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2118 1.5026 -1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -2.2615 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2791 -3.1395 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 -3.1011 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 1.5568 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -0.1379 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 0.9932 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 1.6187 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 3.1869 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 -3.3674 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5542 -0.8619 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4601 -3.0537 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0370 -0.8069 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 -2.3887 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 0.7690 -3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4440 2.3356 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 1.1226 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -3.7883 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3395 -3.7289 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6517 -2.8396 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
4 26 1 0 0 0 0
4 44 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 23 1 0 0 0 0
16 32 1 0 0 0 0
17 24 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 27 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(3-hydroxyanilino)quinoxalin-2-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H16N4O3S/c25-15-8-6-7-14(13-15)21-19-20(23-18-12-5-4-11-17(18)22-19)24-28(26,27)16-9-2-1-3-10-16/h1-13,25H,(H,21,22)(H,23,24)
4.3 InChlKey
BNHZFBKIEIPSHA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC(=CC=C4)O
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
