3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.8806 -0.3235 -1.6612 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 2.8153 1.1785 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 2.1835 -0.8829 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 2.2152 0.0223 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9525 2.8515 0.1208 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 1.4142 -0.4941 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 1.5846 1.6046 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -1.6284 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 0.6921 -2.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 -1.6544 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9859 -2.9373 0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 0.3312 -1.2470 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 0.3788 -0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 0.9820 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 -1.3174 -0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 -0.7341 0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.5874 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 0.4828 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 -1.8968 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 0.2435 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 1.8965 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -2.1361 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 -1.0659 2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 -0.4341 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 -0.0064 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 0.5422 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -1.6084 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 1.5763 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9217 -3.8596 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 -2.7528 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8587 1.0611 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 1.3486 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4576 -3.1554 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 -1.2526 3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 1.3796 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 -3.6741 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 -3.8301 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 -4.8649 0.3958 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 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 28 1 0 0 0 0
6 28 1 0 0 0 0
7 28 1 0 0 0 0
10 24 2 0 0 0 0
11 27 1 0 0 0 0
11 29 1 0 0 0 0
12 24 1 0 0 0 0
12 32 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 35 1 0 0 0 0
14 25 1 0 0 0 0
14 26 2 0 0 0 0
15 25 2 0 0 0 0
15 27 1 0 0 0 0
16 26 1 0 0 0 0
16 27 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
26 28 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
29 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
4.2 InChl
InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
4.3 InChlKey
KVEQCVKVIFQSGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F
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
