3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
4.6821 -0.3567 -1.6192 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5842 -1.4831 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 0.3672 -2.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8461 -0.7158 1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 0.7573 -0.3637 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 2.3424 2.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -1.2419 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 -3.9305 0.7222 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 0.4699 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4999 -3.3463 1.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4732 2.8894 0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 0.1536 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0688 1.8965 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 1.2294 1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6395 2.9388 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4312 3.3523 2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -0.8998 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 -1.9945 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -0.2229 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 -2.4240 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.6524 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -1.7530 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -2.1988 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -3.5175 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 -1.6551 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -2.9755 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 -0.6092 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 1.6317 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 2.5949 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 1.8052 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 3.7248 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 3.8234 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0778 -0.6312 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 -0.2851 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 1.5552 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 2.3659 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 0.7739 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8360 1.5889 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 3.3744 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 3.7482 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7026 4.1602 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3743 3.7907 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 2.9168 3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 -2.5257 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 0.6353 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -3.2700 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -0.1138 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -4.3127 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 0.4274 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0645 -2.6797 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -4.3292 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 2.4887 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0057 1.1125 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8226 4.5037 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 4.6849 -0.6448 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 17 1 0 0 0 0
4 27 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 23 1 0 0 0 0
7 25 2 0 0 0 0
8 24 1 0 0 0 0
8 26 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 30 1 0 0 0 0
11 32 2 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 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 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
4.2 InChl
InChI=1S/C21H23N7O3S/c1-27-9-11-28(12-10-27)32(30,31)17-6-4-15(5-7-17)18-14-24-20(22)19(26-18)21(29)25-16-3-2-8-23-13-16/h2-8,13-14H,9-12H2,1H3,(H2,22,24)(H,25,29)
4.3 InChlKey
FHCSBLWRGCOVPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CN=C(C(=N3)C(=O)NC4=CN=CC=C4)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
