3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
4.1848 -2.5656 -0.3934 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -2.5884 -1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4000 -3.3187 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5720 -0.9547 -0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 0.0966 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.0290 -1.4761 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 2.4404 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 1.2590 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 3.5567 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 -3.0141 1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 -0.3149 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -0.6355 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4501 -0.5298 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 -0.0620 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -0.5121 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 0.1294 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 0.2430 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6038 -0.3842 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 1.2732 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -0.8967 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7980 -1.3189 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -0.5518 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 1.4638 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2507 -1.1505 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 0.0971 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 0.7866 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 1.7802 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 2.4175 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 2.3745 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 -1.5910 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 3.4998 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5598 -0.7400 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 0.3658 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 0.5841 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2947 0.3790 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1501 -1.3289 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2990 -0.0872 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4864 -0.4717 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5846 -1.5596 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2202 -2.1926 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 -1.4758 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -1.9609 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -1.0241 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 -0.1979 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2130 1.0738 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5400 2.8187 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 3.3772 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 2.4055 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 -2.3898 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 -1.9825 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8010 -1.1553 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 4.4148 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 -3.1599 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -3.6595 1.7056 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 10 1 0 0 0 0
1 20 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 12 2 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
7 47 1 0 0 0 0
8 19 2 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
9 31 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 30 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
4.3 InChlKey
CUIHSIWYWATEQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)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
