3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.6907 -0.2163 -1.5578 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -3.6277 0.5680 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6875 -3.0273 -0.3475 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -2.6094 -1.3534 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 4.9441 -0.1078 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 3.7301 -1.0607 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 2.2221 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 1.0944 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6139 -0.8156 -2.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 2.4699 0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 -2.8583 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 -1.3211 -1.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -1.0825 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 0.3432 -0.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 -1.8729 -0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -0.6967 0.7621 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -0.1368 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0587 -1.2885 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 1.0836 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 -1.2184 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -0.9628 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 1.1536 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9695 -2.6131 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 0.2399 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 0.0026 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 1.1414 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 -1.5156 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 2.8899 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 0.6456 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 4.1040 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 3.0715 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4650 -3.2730 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5463 -2.2989 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -2.1011 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 2.0972 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3196 0.0581 3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 2.2030 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 3.2209 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 1.3194 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 4.6464 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4676 3.0150 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8261 2.6164 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 4.1283 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 -3.0064 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2447 -2.8636 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 -4.3637 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
11 27 1 0 0 0 0
11 32 1 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 24 2 0 0 0 0
15 21 2 0 0 0 0
16 27 2 0 0 0 0
16 29 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 23 1 0 0 0 0
19 22 2 0 0 0 0
20 25 2 0 0 0 0
20 34 1 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
24 26 1 0 0 0 0
25 36 1 0 0 0 0
26 29 2 0 0 0 0
28 30 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
29 39 1 0 0 0 0
30 40 1 0 0 0 0
31 41 1 0 0 0 0
31 42 1 0 0 0 0
31 43 1 0 0 0 0
32 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
4.3 InChlKey
SYJGKVOENHZYMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)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
