3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
-3.5416 1.3624 -1.2641 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 1.4475 -1.2169 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4918 0.2361 0.3239 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3020 1.9812 0.8851 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 0.2323 -2.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 2.6618 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -1.0002 -0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 -2.1275 -0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -0.6271 -0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 0.8617 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 1.5400 -1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 0.9841 -0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -2.9968 0.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -1.0212 -0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 0.9619 -0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 -1.0745 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9143 0.9330 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 1.8114 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 -0.2835 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 1.4733 2.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 -0.6215 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 3.1233 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 0.2568 3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -1.2296 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 0.5108 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 0.2736 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 -1.6310 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 0.2237 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2289 -3.6776 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 -3.7366 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -1.8689 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1482 0.0787 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3805 0.9424 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 2.1438 3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3108 -1.5664 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 3.7124 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 3.7505 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 2.9991 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4659 2.4849 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7331 -0.0067 4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 1.9607 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 -4.7267 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -3.6652 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -3.2011 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4977 -4.7800 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -3.2921 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 -3.7464 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9778 -1.7888 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6555 -2.9012 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6329 -1.5577 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 -0.3147 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2544 -0.7553 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 28 1 0 0 0 0
10 32 1 0 0 0 0
11 25 1 0 0 0 0
11 39 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 41 1 0 0 0 0
13 27 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 26 2 0 0 0 0
14 27 1 0 0 0 0
15 26 1 0 0 0 0
15 28 2 0 0 0 0
16 27 2 0 0 0 0
16 28 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 22 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]-3-methylbenzoate
4.2 InChl
InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
4.3 InChlKey
IMEVJVISCHQJRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C
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
