3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-2.6307 -0.3092 -1.9061 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3059 1.4148 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 -1.4709 -2.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 0.7834 -2.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 3.0067 0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -1.6197 -0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -2.8480 0.7807 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 1.5241 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 0.3249 -1.6063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1463 0.3904 -0.8822 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 0.9998 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 -1.2680 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 -0.6748 0.5754 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 -0.8455 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 0.0744 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -2.2135 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 -0.3739 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 2.2403 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -2.6616 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 -1.7419 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 3.4478 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -0.4188 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 0.0228 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 4.0990 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -1.5434 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 0.5776 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -3.7647 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1678 2.8478 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -2.9537 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 0.3044 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 1.3425 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3014 1.7085 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 2.5635 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -3.7267 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 -2.0915 3.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 3.9987 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 4.1071 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 1.3731 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 4.6418 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 4.7748 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 3.7058 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -4.7503 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -3.8423 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 -3.4860 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 3.4781 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3518 3.2478 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 2.8906 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 22 2 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
9 22 1 0 0 0 0
9 31 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 38 1 0 0 0 0
11 23 2 0 0 0 0
11 26 1 0 0 0 0
12 23 1 0 0 0 0
12 25 2 0 0 0 0
13 25 1 0 0 0 0
13 26 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea
4.2 InChl
InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)
4.3 InChlKey
WMLPCIHUFDKWJU-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)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
