3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-0.4536 2.1389 4.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -3.0852 1.2674 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -0.6899 -2.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 -3.7803 2.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 -3.8100 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8941 2.9123 -1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.4840 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4360 -0.2984 -1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 -1.6519 1.9821 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 0.8845 1.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8752 -0.9836 0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 1.5041 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 -0.8660 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -0.9963 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 -2.2367 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3688 0.0917 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4599 -2.4625 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 -1.7263 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 -2.2227 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 -0.6485 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 -2.2058 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 -1.4696 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 0.5778 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 -1.7091 -2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -0.0713 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 1.1885 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 1.7165 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 -0.3639 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 2.1089 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 1.9064 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 0.5643 -1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 1.8059 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 2.3467 2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 2.7269 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 3.1672 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2817 3.3574 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0083 3.7638 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3605 -2.6840 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0242 -2.9401 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 -2.1642 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 1.0512 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -0.3166 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 0.2937 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 -1.7042 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 -2.4114 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5129 -0.8996 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 0.6077 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 -1.2836 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 -2.3837 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 -1.0835 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3949 -1.5078 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 0.5848 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 -1.3346 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9513 3.0868 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 1.4161 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0846 0.3156 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 2.5380 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5106 3.6648 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 4.0062 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 3.7982 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 4.7901 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 3.3553 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
6 34 1 0 0 0 0
6 37 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 44 1 0 0 0 0
8 13 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 20 1 0 0 0 0
9 48 1 0 0 0 0
10 23 1 0 0 0 0
10 27 1 0 0 0 0
10 52 1 0 0 0 0
11 20 2 0 0 0 0
11 25 1 0 0 0 0
12 23 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
27 33 2 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
30 34 2 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide
4.2 InChl
InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
4.3 InChlKey
QINPEPAQOBZPOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=C(C=CC(=C4)OC)Cl)N
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
