3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
1.8780 -0.0405 -1.6457 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -2.6656 1.2744 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 -2.4758 0.2257 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -2.1609 -0.8406 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 2.7389 -0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 1.1240 -2.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 -0.7720 -2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -2.5979 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3894 1.8816 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -1.1251 -1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 -0.8875 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -1.6532 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 0.5176 -0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 2.2560 1.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 1.4163 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 0.4706 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -0.4551 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 1.7966 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6010 -0.7637 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 0.4397 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 -0.0208 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -1.9105 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -1.2689 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 1.3328 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7788 -0.3462 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 1.0174 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 4.0851 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -3.1448 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0334 3.2117 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -2.1326 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 -0.7026 2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 1.7228 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7685 -0.5423 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 4.7077 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 4.4402 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 4.1940 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0480 -4.2318 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 -2.9335 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 -2.7942 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 3.5922 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 3.8473 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 3.2802 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 19 2 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 26 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
21 24 2 0 0 0 0
21 31 1 0 0 0 0
23 25 2 0 0 0 0
24 32 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
29 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide
4.2 InChl
InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22)
4.3 InChlKey
GLBLPMUBLHYFCW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC
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
