3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
-2.1109 -2.7951 1.0478 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5376 1.4810 -1.2875 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -3.9115 1.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 -2.8174 0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 -1.3333 1.9385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 0.3400 1.7012 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 0.2381 0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 1.8957 0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 1.2373 -1.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 1.3371 0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 -0.0896 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 -2.6157 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 0.7274 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 1.4021 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 2.2415 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 0.5929 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -3.0880 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 -2.0066 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -2.3351 -2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -2.9465 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 -1.8651 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 0.7804 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 1.7921 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.6503 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 3.4401 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 1.0315 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.0902 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 0.8955 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 2.9937 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 3.8212 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -2.1839 -3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2330 -1.3745 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -0.0527 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 -3.5572 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 -1.6322 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 -3.3119 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -1.3845 -3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 0.7283 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 0.4977 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3197 1.1522 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 4.0986 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 0.9319 2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 3.2787 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5261 4.7598 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 -1.1824 -3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 -2.9203 -3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 -2.3362 -4.2483 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 5 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 26 2 0 0 0 0
10 27 2 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 25 2 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 29 1 0 0 0 0
23 40 1 0 0 0 0
24 28 2 0 0 0 0
24 39 1 0 0 0 0
25 30 1 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 42 1 0 0 0 0
29 30 2 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
4.3 InChlKey
MQMKRQLTIWPEDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4
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
