3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-4.6087 2.0129 -1.0298 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9290 -5.1556 1.4230 S 0 0 0 0 0 0 0 0 0 0 0 0
7.8011 0.9068 0.0970 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8594 -0.5723 1.3827 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0203 -0.9377 -0.7489 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 2.8894 -1.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 1.7387 -1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 1.4610 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 2.5896 0.5612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 -0.7823 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -0.1578 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6840 2.7962 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 1.9648 2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 3.4182 2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 0.4939 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4201 0.4462 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -0.6721 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 -0.7675 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 -1.9335 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 -1.8858 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 -3.2009 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -4.1521 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 0.2989 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -3.6208 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 -5.2623 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.5965 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2569 -0.0326 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 0.7117 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 1.9698 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 2.0851 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 2.7140 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7496 0.0394 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 3.1211 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 1.2379 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 1.6649 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 4.0973 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 3.6670 3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7391 2.3020 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 1.3810 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6451 -0.6566 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5268 -2.7841 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -1.6846 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 -4.0341 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 -3.1081 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 -1.1516 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -6.1309 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -1.1032 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 2.5298 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2930 2.6829 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 3.7835 -0.6750 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 9 1 0 0 0 0
1 15 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 32 1 0 0 0 0
8 23 2 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
10 42 1 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)
4.3 InChlKey
CCAWRGNYALGPQH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1NS(=O)(=O)C2=CC(=C(C=C2)C3=CSC=C3)NC(=O)NC4=CC=CC(=C4)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
