3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
2.6100 2.3523 -0.1534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -2.8685 1.1080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 -1.1389 -0.7368 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 2.8002 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 -0.4849 -1.9544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -2.6008 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2109 -0.5198 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 0.4787 -0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -0.4334 0.6021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.5861 -0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -1.6100 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -1.2545 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -0.6873 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1963 -0.2313 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -0.8754 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 1.4928 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 1.0235 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 1.2146 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 -1.2957 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6433 1.1707 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 0.1505 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8972 -0.2832 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4448 -1.1046 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 2.5414 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 3.4922 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4978 -1.9147 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 -0.8587 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 1.8823 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0173 0.2802 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1415 -1.9232 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2805 2.8614 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3934 3.2972 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 2.5054 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6754 4.4450 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 2.9398 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 3.7220 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 -2.3969 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5740 -2.0233 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2624 -2.4051 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 15 1 0 0 0 0
12 22 2 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
4.2 InChl
InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
4.3 InChlKey
VGHPMIFEKOFHHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C=C1)Cl)NS(=O)(=O)C2=NN3C(=CC(=NC3=N2)OC)OC)Cl
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
